Efficient charge transport across long molecular wires enabled by charge-transfer complexation, through Fermi level pinning of interference features. EF). Here, we show that by forming a charge-transfer complex with tetracyanoethylene (TCNE) we can introduce new constructive interference features in the transmission profile of electron-rich, thiophene-based molecular wires that almost coincide with EF. Complexation can result in a large enhancement of junction conductance, with very efficient charge transport even at relatively large molecular lengths. For instance, we report a conductance of 10–3G0 (∼78 nS) for the ∼2 nm long α-quaterthiophene:TCNE complex, almost two orders of magnitude higher than the conductance of the bare molecular wire. As the conductance of the complexes is remarkably independent of features such as the molecular backbone and the nature of the contacts to the electrodes, our results strongly suggest that the interference features are consistently pinned near to the Fermi energy of the metallic leads. Theoretical studies indicate that the semi-occupied nature of the charge-transfer orbital is not only important in giving rise to the latter effect, but also could result in spin-dependent transport for the charge-transfer complexes. These results therefore present a simple yet effective way to increase charge transport efficiency in long and poorly conductive molecular wires, with important repercussions in single-entity thermoelectronics and spintronics.Interference features in the transmission spectra can dominate charge transport in metal–molecule–metal junctions when they occur close to the contact Fermi energy ( EF. Drawing inspiration from the seminal work of Sautet and Joachim,i.e. ratios were either higher or lower than the classical value of two, but did not reach the predicted ratio of four). Reliable experimental strategies for the introduction of constructive quantum interference features resulting in large conductance boosts are therefore lacking or inefficient. As a consequence, the development of robust methods to substantially increase conductance through constructive interference would provide valuable strategies for the design of molecular systems for efficient charge transport and thermoelectric conversion.The ability to manipulate quantum transport through single molecules is key to building functional molecular electronic devices. Towards this goal, various approaches have been explored in metal–molecule–metal junctions to exert control on molecular conductance, including optical illumination,2PF6)constructive quantum interference that can be applied to conventional, fully conjugated, molecular wires. CT complexation introduces additional resonances in their transmission profile, and these resonances have a Fano line-shape (as opposed to the more common Breit–Wigner distribution) characterised by an antiresonance followed by a sharp positive contribution. As these features arise from a part-filled orbital, their energetic position is predicted by simple band theory to be always near to the Fermi level of the electrodes EF. The presence of a transport feature near EF in the transmission profile is of the utmost importance for the development of both long-range tunnelling and highly efficient thermoelectric power conversion at room temperature, and the ability to reliably pin it at the desired energy level is also a very sought-after property in molecular wire design. We demonstrate empirically that the Fano resonance introduced by the formation of a charge-transfer complex of a molecular wire with ethenetetracarbonitrile (TCNE or “tetracyanoethylene”) is reliably placed at energy values close to the Fermi level of the electrodes (“pinning”), which results in complexes having conductance almost independent of the nature of the molecular backbone and contacts to the electrodes. The pinning effect results in a greatly reduced attenuation coefficient β of the complexes across an oligomeric thienyl series, yielding efficient charge transport and large conductance values even through relatively long molecular wires.Among the supramolecular interactions mentioned earlier, charge-transfer (CT) complexation is of particular interest from the point of view of electronic devices. Several ground-breaking discoveries, such as the first organic material with metallic behaviour (TTF:TCNQ)We focussed our study on a series of oligothiophenes, terminated at each end with methyl thioether contacts. Oligothiophenes were chosen as electron-rich heteroaryl units, which are known to form 1 : 1 CT complexes with strong electron acceptors such as TCNE.2Cl2 shows that an absorption band in the 550–800 nm region, corresponding to the transition, arises upon complexation, confirming the formation of the charge-transfer complex.We started our investigation by assessing the physical properties of the charge transfer complexes of these oligothiophene-based molecular wires, in order to determine their suitability for single-molecule conductance studies. As shown in G0 ≈ 77.48 μS), which is finally broken upon further withdrawal. When the point contact breaks, if a molecule (or molecules) binds to both Au contacts, then subsequent additional plateaux are seen in the current–distance plot at values much smaller than G0, corresponding to charge transport through the molecular bridge. Eventually, as retraction continues, the molecular junction breaks and the current abruptly falls to a very low value consistent with direct electrode tunnelling. Thousands of such traces are recorded for each set of experimental conditions, and the traces are compiled into conductance histograms. The plateaux result in peaks in the histogram at values below G0, which represent the distribution of conductance values of the molecular junction, and the same traces are used for further plateau length analysis. More details can be found in the Methods section and in the ESI,Having established the fact that these thiomethyl-terminated oligothiophenes form CT complexes with TCNE, the scanning tunnelling microscopy-break junction (STM-BJ) techniqueβ = 5.0 nm–1, in reasonable agreement with earlier data reported on the same system (4 nm–1).β can be attributed to the different media used for the STM-BJ measurements, which is air in this study and 1,2,4-trichlorobenzene in Capozzi et al. It has already been demonstrated that the junction behaviour can be greatly influenced by the solvent used during the measurements.β of 1.7 nm–1, highlighting the almost length-independent conductance of the charge-transfer complexes, which lies relatively constant at approximately 10–3G0. This allows efficient charge transport even at large molecular lengths (10–3G0 conductance through a ∼2 nm molecular wire). Furthermore, the conductance boost upon complexation (as GCOMPLEX/GMOL) follows an exponential increase as predicted. A summary of all conductance values can be found in The non-complexed oligothiophene series showed, as expected, an exponential decay of the conductance with increasing molecular length, with an associated decay constant –3G0 is from TCNE itself, conductance measurements on samples either with no molecule or solely with TCNE were therefore performed as a control. No significant feature was found in the conductance histograms within the range of 10–5 to 1 G0  was obtained for 500 different configurations, sampling a range of structures of the CT complex in the junction, and the average finite-bias room-temperature conductance was then calculated  to EF. The reason behind this lies in the strength of TCNE as electron acceptor, which forces the position of the part-filled orbital responsible for the Fano resonance automatically to adjust in order to achieve the required filling. This phenomenon also accounts for the relative independence of the interference feature energy on the location and orientation of the TCNE relative to the molecular backbone, which results in the well-defined “bumps” observed in the calculated conductance vs. energy curves, obtained as average of 500 different T(E) curves. As the interference feature is reliably placed near EF, its contribution dominates charge transport and therefore the charge-transfer complex conductance is only a function of the room temperature fluctuations in the energy position of the zero-Kelvin Fano resonance (average room temperature G(E) curves in EF and the minority-spin contribution shifting away, and this phenomenon is responsible for the double bump in the calculated conductance curves . These additional results further support the proposed mechanism, with the conductance of molecule:TCNE complex confirmed independent of the contacts to the electrodes. The overall experimental and computational results confirm that (I) the energetic position of the charge-transfer interference feature is pinned at the Fermi level of the metallic electrodes and (II) this interference pinning phenomenon greatly reduces the attenuation coefficient β, thus enabling efficient charge transport even through relatively long molecular wires.As the CT resonance pinned to electrode β of 1.7 nm–1, enabling long-range efficient tunnelling. DFT calculations show that this phenomenon arises from constructive quantum interference features in the transmission profile (Fano resonances) pinned to the electrode Fermi level, which arise upon complexation. The conductance boost of more than one order of magnitude observed in the longer molecular wires, such as α-quaterthiophene, not only offers a straightforward way to greatly enhance electrical conductance, but also makes these compounds and the CT complexation phenomenon interesting for the development of sensors with single-molecule sensitivity. Furthermore, a sharp transmission feature near the electrode Fermi level is a long-anticipated feature for the development of molecular thermoelectric devices with high Seebeck coefficient and figure of merit. Overall, this approach charts a clear path for the fabrication of molecular devices with some of the most desirable features, such as high conductance and long-range transport, with a high predicted efficiency in energy conversion. This study further stresses the importance of interference features in the transmission profile and the unique properties of nanoscale junctions operating in the quantum realm, where even weak supramolecular interactions can have a dramatic effect on junction behaviour.In summary, we have shown here that charge-transfer complexation of a series of oligothiophene molecular wires with TCNE leads to an up to ∼70-fold increase in molecular junction conductance. The resulting complexes have conductance values nearly independent of the nature of the molecular backbone and contacts to the electrode and show a greatly reduced attenuation coefficient T3 was prepared from 2,2′:5′,2′′-terthiophene by treatment with two equivalents of n-butyllithium, followed by quench with dimethyl disulfide. T2 was prepared from 2,2′-bithiophene by treatment with two equivalents of n-butyllithium, followed by quench with S8/MeI. T4 was prepared by Stille coupling of 5,5′-dibromo-2,2′-bithiophene and trimethyl(5-(methylthio)thiophen-2-yl)stannane. Synthetic procedures and NMR/HRMS/CNH data are provided in the ESI.2Cl2 on a double beam PerkinElmer λ25 spectrometer, using a 1 cm quartz cell at room temperature.UV/vis spectra were recorded in CH–7 Torr. The gold beads for Au substrate deposition was purchased from Kurt J. Lesker Company (99.999%), and mica sheets were purchased from Ted Pella, Inc. Freshly annealed Au surfaces were incubated in solutions of the desired molecular wire  for 30 minutes to allow adsorption of a sub-monolayer of the molecular wires, and then rinsed with ethanol and dried with high purity nitrogen gas. To form the TCNE complexes, a TCNE solution (10–2 M in CH2Cl2) was dropped onto the prepared sub-monolayer of sample molecules and incubated for 1 h. Samples were then copiously rinsed with ethanol and dried with high purity nitrogen gas. Conductance measurements were carried out in air at room temperature (∼20 °C), with a bias of 100 mV applied to the substrate (tip grounded). Conductance data was collected by driving a freshly cut Au tip into a freshly annealed Au substrate (35 nm s–1) and then withdrawing it at constant speed (20 nm s–1). As the tip was pushed into the surface and then retracted, a fresh Au–Au junction was formed, thinned down to a single atom (point contact), and finally broken upon further retraction. After the rupture of the junction, a molecule can bridge the tip-substrate gap. The tip was engaged towards the Au substrate until the tip-substrate current was 25 μA, and then crashed into the substrate a further 0.5 nm to ensure good physical contact between the tip and substrate before being withdrawn. This setting guaranteed that a clear G0 point contact plateau is present in each trace. The current (I) was recorded at a fixed tip-substrate bias (V) and conductance G is determined by Ohm's law (G = I/V). The process was repeated thousands of times and the resulting current vs. distance traces were used for the construction of conductance histograms.The conductance of molecular junctions were determined using the STM break junction (STM-BJ) method.–1. The binding of the molecules to gold electrodes was then calculated by a further geometry optimisation. A gold electrode consisting of a pyramid of 4 gold atoms attached to 8 layers of Au(111) each containing 9 atoms was constructed and the molecule attached through the anchor group, in the case of the thioacetate-protected molecules the acetyl group attached to the sulfur was removed. The resulting binding geometries show the binding distances between the terminal Au atom and the S atom of the anchor group to be 2.5 Å (T2–T4) and the Au–S–C angles to be 120° (T2–T4). To model the addition of TCNE molecules to the junction we calculate the binding energy due to the formation of a charge transfer complex in each of the three molecules. Firstly, the optimum binding location is found by moving the TCNE across the backbone and locating the binding energy minimum. This geometry was then used to perform a geometry relaxation to give the optimised geometry of the complex. The shape and position of the Fano resonance is dependent on the binding geometry between the TCNE and molecule so, to account for geometry fluctuations following the previous theoretical model,where f is the Fermi distribution. For the complexed molecules an average is taken over all calculated geometries.The optimised geometry of each molecule and TCNE was calculated using the density functional code SIESTA.13C NMR spectra in Bruker data format for the compounds used in this study are deposited in the University of Liverpool data catalogue (collection #464) at the address ; http://datacat.liverpool.ac.uk/464/ and at DOI: ; 10.17638/datacat.liverpool.ac.uk/464.Proton and Single-molecule conductance and DFT data is available from the authors upon request.There are no conflicts to declare.Supplementary informationClick here for additional data file.


KS) is a disorder characterized by multiple congenital anomalies affecting development and function of multiple systems. Over the years, researchers have attempted to characterize the neurobehavioral phenotype of KS in cohorts of patients enrolled on the basis of clinical assessment. The availability of molecular testing now allows for recruitment of patients with confirmed KS due to KMT2D and KDM6A.Kabuki syndrome (KS, and determine the extent of heterogeneity occurring in these profiles between individuals with clinical diagnosis of KS with and without mutations in KMT2D. We also described performance of our cohort in any neuropsychological domain investigated.The aims of the present study were to investigate the neuropsychological and behavioral profiles of individuals with molecularly confirmed diagnosis of KS, even though a relatively homogeneous impairment in linguistic domains and motor skills was observed. No significant difference occurred between mutation‐positive and mutation‐negative groups. Phonological disorders and oromotor dysfunctions were also found, and adaptive functioning was characterized by low performance in daily living and in motor domain.We documented a marked variation in the neuropsychological profile of subjects with clinical diagnosis of KS with or without molecularly confirmed diagnosis. These findings are expected to help clinicians define more accurately targeted protocols for individualized intervention.The present study allowed identification of a distinctive neurobehavioral profile in a cohort of individuals affected by  More recently, deletions or mutations of KDM6A (MIM#300128) have been reported to underlie a small proportion of affected individuals  is a disorder characterized by multiple congenital anomalies involving the development and function of various organ systems  and was approved by the local ethical committee of the Bambino Gesù Children's Hospital.2.2KMT2D mutations clinically fitting KS  , were recruited at the Medical Genetics and Cytogenetics Department of Bambino Gesù Hospital, Rome. Chronological age (CA) of the MCKS group ranged from 3.8 to 13.8 years (8.7 ± 3.7), while CA of the CFKS group ranged from 2.11 to 21.11 (8.1 ± 5.8). Only one participants had epilepsy    Visualization and Reasoning Battery  was assessed using Griffith Mental Developmental Scale–Extended Revised (GMDS–ER)         and percentile (pc); for behavioral measures, scores were converted in U test. To examine individual differences, results of each participant were compared with the normative data of each task and the percentage of participants showing deficits (≤2 standard deviation (SD) below the mean or ≤5th pc) was reported.Performances of individuals of the MCKS and CFKS groups were compared by means of the Mann–Whitney 3U test: p always >.1).The MCKS and CFKS groups did not differ for CA. Moreover, comparisons between the two groups obtained in neuropsychological and behavioral aspects  showed a score lower than 1 SD from the mean, and six individuals (35%) obtained a score in average.Concerning cognitive profile, seven individuals (41%) obtained a score below 2 SD from the mean. Also considering lexical production, a lower percentage of participants, obtained a score in average (14%) and more than half (53%) had a score below 2 SD from the mean. In sentence comprehension, the 43% of participants, obtained a score lower than 2 SD below the mean; the same percentage obtained a score in average.Concerning language Table , 15 of 1Regarding oromotor functions, more than half (69%) of participants had difficulty reproducing the nonverbal movements on imitation. Moreover, 71% of the participants had a phonological disorder Table .Concerning motor skills, in Global Motor Index Area of the MABC‐2, only two participants 13%) obtained an average score in Global Motor Index Area  obtained a score ≤5th pc, while in motor domain, investigated in eight subjects, 86% of these obtained a score ≤5th pc.T scores , while in internalizing and total problems the mean was, respectively, 60 and 61. Considering individual differences, clinical scores (T score ≥ 70) were found in four participants (26%) in internalizing problem scale, in two participants (13%) in externalizing problem scale, and in four participants (26%) in total problems scale. Considering CPRS‐L, a score below 1 SD from the mean (T score ≥ 60) was found in more than half (73%) of the participants in the cognitive/attention problem subscale , in 67% of the participants in DSM–IV attention problem subscale , and in 60% of the participants in ADHD index subscale .For behavioral measures, scores were converted into es Table . Mean T 4KMT2D. No significant difference in any neuropsychology and behavior measure was identified indicating that the molecular cause underlying the clinical phenotype in the latter group does not differentially impact on the neuropsychological and behavioral profile.The present study is one of the first attempts to systematically investigate the cognitive, neuropsychological, and behavioral profile of individuals with molecularly confirmed diagnosis of KS. Cognitive, neuropsychological, and behavioral assessment was also performed on a second cohort of individuals with clinical diagnosis of KS, but lacking bona fide mutations in SD from the mean. Our results partially confirmed the high percentage reported by Matsumoto and Niikawa  and BNT . In morphosyntactic comprehension (TroG‐2), more than half of participants obtained a score at least below 1 SD from the mean. These results were in line with a previous study investigating linguistic abilities in KS, which adopted the same tasks to evaluate linguistic comprehension , reporting low scores in the two comprehension tasks  that obtained a score between 2 and 1 In adaptive functioning, our participants achieved higher mean equivalent ages in communication than in daily living skills. These results, consistently with previous studies . This finding was in line with those reported by Mervis et al.  that didIn summary, the present study allowed us to identify a distinct neurobehavioral profile in individuals with KS with peaks and valleys of abilities. Globally neuropsychological profile appeared to be similar in the two groups of mutation‐positive and mutation‐negative cases. Results indicated that KS showed a wide range of IQ, while specific deficits in motor abilities, in linguistic domains, in phonological and oromotor functions were usually present. However, in general, behavioral aspects seemed to be more preserved.Evaluating distinctive abilities in KS may help clinicians to identify which skills should be targeted for early and individualized intervention. Given the heterogeneous pattern of abilities, it is essential to perform in‐depth evaluations in order to gain a more accurate characterization of the neurobehavioral profile. Specifically, our results suggest that particular interventions should be addressed to strengthen language and motor abilities, which are essential to improve adaptive behaviors and daily living skills in KS. The definition of the neuropsychological and behavioral phenotype in our study allows to emphasize the homogeneity of KS independently from the molecular cause underlying the disorder.Limitations of the present study include the use of a brief scale to evaluate participants' cognitive abilities, the absence of standardized tasks for evaluating oromotor functions, and the use of the parent report questionnaire to investigate behavioral features with the inherent risk of over‐ or underestimating behavioral problems. Further research is needed using larger sample sizes and gold‐standard research instruments to further support the findings of the present study.The authors declare no conflict of interest.


This general method is proven by additional nanosheet examples and supported by Grand Canonical Monte Carlo simulation. This finding will provide a synthetic route in the rational design of functionalities in two-dimensional metal-organic framework nanosheet.The stacking between nanosheets is an intriguing and inevitable phenomenon in the chemistry of nano-interfaces. Two-dimensional metal-organic framework nanosheets are an emerging type of nanosheets with ultrathin and porous features, which have high potential in separation applications. Here, the stacking between single-layer metal-organic framework nanosheets is revealed to show three representative conformations with tilted angles of 8°, 14°, and 30° for Zr-1, 3, 5-(4-carboxylphenyl)-benzene framework as an example. Efficient untwisted stacking strategy by simple heating is proposed. A detailed structural analysis of stacking modes reveals the creation of highly ordered sub-nanometer micropores in the interspacing of untwisted nano-layers, yielding a high-resolution separator for the pair of  Metal-organic framework nanosheets are promising for separations, but interactions among them, affecting the performance, are largely unexplored. The authors reveal the favored stacking modes in a model system, and that untwisted restacking by thermal treatment improves isomer separation performance in gas chromatography capillary columns. Two-dimensional (2-D) metal-organic framework (MOFs) nanosheets as a novel category of 2-D materials are attracting increasing interest due to their ultrathin thickness, highly accessible functional surface, and excellent electronic or photonic properties6, which make them potential in catalysis7, energy storage8, sample preparation9, fluorescent sensing11, and enzyme inhibition12. Building or destroying the covalent or coordination bonds between adjacent MOF layers is efficient way for the construction or deconstruction of frameworks. However, the tuning of weak interactions between MOF nanosheets is largely unexplored although the tuning of stacking modes in conventional nanosheets, such as graphene13 and MoS214 etc, is of great potential in the separation applications.Ordering and disordering in the molecular self-organization system is the common phenomena, while random distribution and re-ordering in supermolecular stacking system, especially within sub-nanometer between nanosheets is rarely exploredortho-xylene (oX), meta-xylene (mX), para-xylene (pX), and ethylbenzene) is a difficult and significant process either in petroleum industry or air monitoring, since they are important raw chemicals and environmental pollutants16. Such challenges arise from their extremely similar physical and chemical properties, including molecular shape and polarity. Energy-efficient adsorbents-based separations, such as membrane separation19, breakthrough21, and chromatographic separation25 are promising in state-of-art industrial applications compared with crystallization and distillation approaches. The high resolution chromatographic technique is capable of distinguishing molecular sizes and shapes and providing energetic information, which is an efficient tool in the materials screening, as well as analytical practice in real sample analysis. The chromatographic separation shows superior advantages on the instant determination of selectivity over other separation techniques, which require calibration and tedious calculation. The selectivity is a direct indicator of pore characteristics and of practical in industrial separation, such as para-isomer preference. Recently, 2-D MOF nanosheets as ultrapermeable and highly selective membranes for sieving small gas molecules, such as H2, CO2, CH4 have been reported28 because of their nanometersized thickness along with the large amount of regular pore arrays in the plane providing precise recognition at molecular level. Nevertheless, to the best of our knowledge, 2-D MOF nanosheets have not been used as stationary phase in chromatography to date.The separation and detection of structural isomers of substituted benzene derivatives mixtures , diffuse reflectance infrared fourier transform spectroscopy (DRIFTS), and atomic force microscopy (AFM) are utilized to demonstrate the untwisted stacking nanosheets with microporosity and multiple layer structures. The first fabrication of MOF nanosheets-coated gas chromatographic (GC) capillary columns is achieved to show that untwisted restacking greatly enhances the separation efficiency, not only superior to twisted stacking nanosheets but also much better even than the commercial HP-5MS and VF-WAXMS columns for para/meta isomer separation . Grand Canonical Monte Carlo (GCMC) simulation locates the highly selective cavity and confirms the para-selectivity, which is in consistence with the enthalpy measurements. This work sheds light on the frontiers of stacking phenomenon in the state-of-art nanosheets and opens a new window in the creation of highly selective porous materials.Here, to the best of our knowledge, we first decrypt the stacking modes between adjacent MOF nanosheets with Zr-BTB-FA -benzene, FA = formic acid) as an example Fig. . Three sion Fig. . Meanwhi29. The ultrathin 2-D Zr-BTB-FA nanosheets with 6-connected Zr6 clusters and 3-connected BTB ligands were successfully synthesized. To investigate the stacking modes, the 2-D Zr-BTB-FA was first dried under ambient conditions for 24 h, then analyzed by HAADF. In the HAADF images, 2-D kgd nets with white spots representing Zr6 clusters were clearly observed  images obtained from the local regions on HAADF obviously also supported the rotations of adjacent layers and confirmed the untwisted feature of preheated Zr-BTB-FA nanosheets  reflections, such as the reflections of (011), (002), (022), (042), and (05-3)  Fig. . The pre2 sorption measurements and interpreted by BET theory. Significant higher adsorption properties were observed on Type-I isotherm of untwisted Zr-BTB-FA than that of twisted Zr-BTB-FA. The BET surface area of 228.8 m2·g−1 and 338.3 m2·g−1, as well as the total pore volumes of 0.076 cm3·g−1 and 0.115 cm3·g−1 for the twisted and untwisted Zr-BTB-FA nanosheets were obtained, respectively  plots and in-situ PXRD measurements evidenced both stacking modes of Zr-BTB-FA were thermally stable up to ~400 °C Fig. . The str1NMR and DRIFTS of both samples were measured. Considering the coordination of Zr6 cluster, the molar ratios of n(Zr6 cluster): n(HCOOH): n(BTB) = 1: 2: 2 for twisted Zr-BTB-FA, as well as 1: 0.5: 2 for untwisted Zr-BTB-FA were obtained in the H1NMR experiment : n(HCOOH): n(BTB) = 1: 0.6: 2  always the last component out of isomers eluted from column 38, and UiO-6639, which followed the order of boiling points. Since para-isomer is of industrial significance, such as para-xylene in polyester production, the separation of para-isomer from its isomer mixture is widely concerned. Our untwisted Zr-BTB-FA column demonstrated great potential towards this state-of-art application. For example, the separation resolution (Rs) between para-isomer and meta-isomer of xylene was enhanced from 0 on twisted Zr-BTB-FA column to 4.69 on the untwisted nanosheets column, which was superior to commercial capillary column with different polarity like HP-5MS and VF-WAXMS columns  and UiO-6639 (Rs = 1.00). In addition, the relative standard deviation values were less than 0.12% for selectivity factor and less than 2.73% for Rs, respectively, on the untwisted Zr-BTB-FA for the separation of five isomer groups (Supplementary Table ΔH) and entropy changes (ΔS) were calculated from the van’t Hoff plots  and ZrCl4 (10.12 mg) were dissolved in 5 mL DMF in a 22 mL pyrex vial under ultrasonication for 10 min. Formic acid (1.11 g) and water (60 μL) were then added to the clear solution. The vial was sealed and placed in an oven at 120 °C for 48 h, then cooled to room temperature. The white solids were obtained by centrifugation, then washed with DMF and ethanol sequentially to remove unreacted reagents in the pore. To avoid the restacking between nanosheets, the as-synthesized products were kept in ethanol solution, and marked as twisted Zr-BTB-FA nanosheets.2-D Zr-BTB nanosheets with formic acid as modulator (Zr-BTB-FA nanosheets) were synthesized, briefly, HThe as-synthesized 2-D Zr-BTB-FA nanosheets were heated under vacuum at 80 °C for 6 h to obtain 2-D Zr-BTB-FA nanosheets with restacked untwisted structures. These untwisted structures were confirmed by many characterization techniques and molecular simulation. To distinguish with twisted Zr-BTB-FA nanosheets, restacked sample was marked as untwisted Zr-BTB-FA nanosheets.5 Pa considering that the conditions of separation performance of this MOF nanosheet coated capillary column in the experiment. Single component adsorption capacities were simulated at least 5,000,000 equilibrium steps, followed by 5,000,000 production steps. Each movement of xylene isomers and ethylbenzene molecules consisted energy-biased insertion and deletion, rotation and translation. For the force field, Lennard–Jones parameters were taken from the DREIDING force field40 for the atoms in framework, except for zirconium (taken from UFF force field41), which is absent in DREIDING force field. For xylene isomers and ethylbenzene, the molecules were treated as rigid ones and all atoms were defined explicitly except for the methyl groups that were considered as single spheres. The L-J parameters were obtained from the TraPPE-Extension force field42, which has been proved to be able to well reproduce the experiment adsorption data of xylene in Zr-MOF, such as UiO-66(Zr).GCMC simulations were carried out using the developed CADSS software to calculate the adsorption capacities of xylene isomers and ethylbenzene in 2-D Zr-BTB-FA nanosheets using the rationalized structure. Our calculations were performed at 523 K and 10Supplementary InfoPeer Review File


Most of trematodes need snails to complete their life cycles. Consequently freshwater snails are served as intermediate hosts of many parasites worldwide. There is a lack of report on snail diversity and parasitic infection in snails in Sirindhorn Reservoir, Ubon Ratchathani province, Thailand.Mollusk diversity and trematode cercariae infections were investigated in snails from 120 sampling sites surround Sirindhorn Reservoir from April 2018 to June 2018. Mollusk species were identified based on their shell morphology. The presence of cercariae infections in snails was examined by cercarial shedding methods. The interaction between snail species was analyzed by the correlation method.Bithynia siamensis goniomphalos, Anentome helena, Filopaludina sumatrensis spiciosa, F. martensi martensi, F. martensi munensis and Pomacea canaliculata. The overall rate of trematode cercariae infection was 1.69% . The cercariae found infecting snails were Cercariaeum cercaria, Virgulate cercaria, Cotylomicrocercous cercaria and Furcocercous cercaria. The most common snails found was the assassin snail, A. helena, which showed the negative relationship among other species interactions.Overall, 2076 mollusks were collected which comprised six species of snails and two species of bivalves. Snail species were identified as This finding indicated infection with animal's parasites in snails in this area are common, besides, we found many species of snails in Sirindhorn Reservoir are potentially be the host of parasite in animal and human. Infection with trematode parasite remains medically importance problem worldwide especially in neglected countries ,2. To coIn Thailand, the studies related to snails diversity and cercarial infection are insufficient –11, espeThe freshwater mollusks were collected during Apr 2018 to Jun 2018 which is overlap between summer season and rainy season, temperature ranging from 24–36 °C and the annually rainfall is 1600–1800 mm . Samples were collected from 12 localities  surround Sirindhorn Reservoir, Ubon Ratchathani province of Thailand . MolluskAll experimental procedures using animals were approved by the Animal Care and Use Committee, Ubon Ratchathani Rajabhat University (AE612008).To examine trematode infection in snails, cercarial shedding method was performed according to the previous study . Brieflyhttps://www.r-project.org/). Statistically significant was defined as P less than 0.05.Snail size was expressed as the mean ± standard error. The infection rate was expressed as percentage. The interaction between snail species was analyzed. Correlation of species interaction was performed using the R project for Statistical Computing (Anentome helena), Bithyniidae , Viviparidae  and Ampullariidae  in addition 2 families, 2 genus and 2 species of bivalves: Cyrenidae (Corbicula sp.) and Unionidae (Pilsbryoconcha exilis)  .A. helena, 16.57% were F. s. spiciosa, 12.67%  were B. s. goniomphalos, 10.55%  were F. m. munensis, 2.36%  were F. m. martensi and 0.53%  were P. canaliculata. Additionally, among 76 specimens of bivalves, 3.37%  were Corbicula sp. and 0.29%  were P. exilis  were the assassin snail, . exilis .B. s. goniomphalos, A. helena and F. s. spiciosa were found as the intermediate host of cercariae which were Cotylomicrocercous cercaria, Virgulate cercaria, Cercariaeum cercaria and Furcocercous cercaria  richness were analyzed. The relative abundance of A. helena was statistically negative correlation with the presence of F. martensi  and Filopaludina spp. . Moreover, the species richness was found negative correlation trend between A. helena and B. s. goniomphalos  but no statistically relationship , Virgulate cercaria , Cercariaeum cercaria   and FurcF. s. spiciosa were infected with Virgulate cercariae (0.29%) but not found infection of this snail in Nakhon Nayok Province, Thailand  which supported the previous report regarding the presence of Virgulate cercaria in this snail    indicateid fish) .A. helena served as the intermediate host of Cotylomicrocercous cercariae, Furcocercous cercariae and Virgulate cercariae which different across Chao-Phraya Basin  of Thailand are infected with 1.92% of at least one types of Furcocercous cercariae, Cotylomicrocercous cercariae and Cercariaeum cercariae  and Filopaludina spp. (P < 0.05) also B. s. goniomphalos (P = 0.07). This finding may be occurred from character of predator of assassin snails, preference habitat and food. A. helena has recently been reported as the biological predator which consumed Melanoides tuberculata and Tarebia granifera snails in a large amount (M. tuberculata and T. granifera snails by assassin snails is significantly reduced (A. helena targeted by the freshwater ornamental pet trade as a result of its predation abilities on other snail species (A. helena were consuming Corbicula sp., B. s. goniomphalos and Filopaludina spp. (In this study, e amount , but in  reduced . Due to  species . Moreoveina spp. , this evSpecies diversity of snails surround Sirind-horn Reservoir, Ubon Ratchathani province were observed. This study provides data of snail diversity which some of them have been reported as intermediate host of medical parasites and types of infected cercariae in snails which are important for the veterinary and public health.A. helena, and other competitive snails and found negative correlation trends which need for extra study whether A. helena can act as the predator of medical mollusk. And whether using A. helena to consume other snails can get positive results in controlling snail-borne parasitic diseases or not.Furthermore, we also observed the relationship between densities of assassin snails,


The effect of these catalysts on catalytic behavior, namely activity, molecular weight and monomer reactivity ratios, has been investigated. The results showed that all of them acted by a single site polymerization mechanism and the molecular weight distribution is independent of catalyst structure. Based on the study, it revealed that the introduction of a t-butyl at the 2,7 position on the fluorenyl ligand is able to enhance both catalytic activity and copolymer molecular weight more than introducing a cyclododecyl on the amine, which is probably associated with the electronic effect exerted by the t-butyl substituent. The comonomer incorporation content was controllable over a wide range by adjusting the comonomer feed ratio. Moreover, referring to monomer reactivity ratio exploration, it seems that the substitution on the ansa-fluorenylamidodimethyltitanium complex tends to hinder the insertion of 1-hexene into the polymer chain, leading to the highest 1-hexene content for traditional complex 1. In the present study, copolymerization of ethylene and 1-hexene was conducted with a series of ansa-fluorenylamidodimethyltitanium complexes, including [ At present, linear low density polyethylene (LLDPE) is regarded as an important type of polyethylene and is also well recognized as economically attractive, accounting for more than half of the annual worldwide polymer production due to its distinctive processing and mechanical properties . Copolym1, 2 and 3 , leading to difficulty in controlling the comonomer conversion. As a consequence, the other polymerization temperature conditions were reduced to 273 K. For comparison of the three sets of catalytic systems, including using catalyst complexes 1, 2 and 3, the activity towards ethylene/1-hexene was in the order complex 3 > complex 2 > complex 1. In detail, the attachment of t-butyl groups at the 2,7 positions of the fluorenyl ring significantly impacted the catalytic behavior of the CGC complex, causing about 7–10 times higher activity than that obtained from the original nonsubstituted complex 1. This was in good agreement with the previous research on propylene polymerization under the specified polymerization conditions [Regarding the result of Entry T in 3 was more sensitive to the comonomer concentration. This phenomenon has been generally known as “comonomer effect” and has been described in a large number of reports [Likewise, a similar trend in copolymerization activity for these complexes can be observed. As the 1-hexene feed concentration rose, the catalytic activity increased. Relating to  reports ,10. The 3 was 3–5 times higher than that of the corresponding copolymers obtained with the remaining complexes. Therefore, we may concluded that the 2,7 t-butyl substituent has a profound effect on a molecular weight increase. This is probably ascribable to the fact that the electronic effect exerted by the substituent reduces the rate of chain termination. Considering the relationship between the molecular weight and comonomer feed concentration, the molecular weight of all copolymers produced by the three titanium complexes increased with the rise of concentration, contrary to the literature [The relevant GPC results of obtained copolymers are collected in 13C-NMR spectra assignment [A quantitative analysis of triad distribution was carrried out using signment  of ethylEr) and 1-hexene comonomer (Hr) which are defined as the ratio of homopropagation to the crosspropagation rate constants. Thus, in this work, the reactivity ratios were calculated from the Fineman-Ross method and also from the Kelen-TÜdÖs method [The best way to investigate a copolymerization is to measure the reactivity ratios of the ethylene monomer  is able to describe the preference of 1-hexene incorporation into a polymer chain compared with the ethylene in the same chain end. Hence, with regard to H owing to the structure of the CGC catalyst was found. The increasing ratio of 1-hexene reactivity (rH) along with the enhancing capability of catalyst complexes to provide higher 1-hexene content in copolymer can be concluded as follows: complex 1 > complex 2 > complex 3. According to this result, it can be proposed that the attachment of each substituent group on ansa-fluorenyl amidodimethyltitanium complex seems to be an obstacle for higher α-olefin insertion. Overall, the values of rErH of the polymers obtained from all titanium complexes suggested a tendency of the formation of alternating copolymer structure (rErH < 1).For the calculations, all copolymerizations of each series were used, except the one with the lowest concentration due to the fact it was the most affected by the experimental error. 2O5, and 3Å molecular sieves, followed by bubbling through a NaAlH2Et2/1,2,3,4,-tetrahydronaphthalene solution. CGC complexes were synthesized according to procedures reported previously [All operations were performed under nitrogen gas using Schlenk techniques and all solvents were dried by usual procedures and freshly distilled before use. MMAO was donated by Tosoh-Finechem Co. Ltd. Research grade ethylene  was purified by passing it through columns of NaOH, Peviously ,15.Ethylene/1-hexene copolymerization was performed in a 100 mL glass reactor equipped with a magnetic stirrer. After a desired amount of 1-hexene was dissolved in a toluene solution of MMAO, copolymerization was started by adding 1 mL solution of catalyst (20 µmol). The polymerization was conducted for a certain time, and then was terminated by adding HCl/methanol solution. The obtained polymers were dried under vacuum at 333 K for 6 h.13C-NMR spectra of copolymers were recorded at 403 K on a JEOL GX 500 spectrometer operated at 125.65 MHz in the pulse Fourier-transform mode. The samples were prepared from using 1,1,2,2-tetrachloroethane-d2 and the central peak of the solvent (74.47 ppm) was used as an internal reference.The molecular weight and molecular weight distribution were determined by GPC Waters 150 CV at 408 K using o-dichlorobenzene as a solvent and calibrated with polystyrene standards.The 1 (unsubstituted complex), complex 2 (cyclododecyl substituent on the amine group) and complex 3 , activated by MMAO were employed for ethylene/1-hexene copolymerization at 273 K to produce LLDPE. The introduction of both substituents is able to improve the activity and copolymer molecular weight. Nonetheless, it can be noticed that the 2,7 t-butyl group considerably impacted those features, achieving the highest activity of 3604 kg·mol−1 Ti·h−1 and the highest molecular weight of 415 kg.mol−1. The polydispersity values of all obtained copolymers are less than 2, suggesting the single site behavior of all three titanium catalyst complexes. Moreover, the 1-hexene content of copolymers can be controlled by changing the comonomer feed concentration and is dependent on the catalyst structure as well. The comonomer reactivity ratio (rH) result revealed that nonsubstituted titanium CGC complex yielded the highest tendency to incorporate 1-hexene into the copolymer chain.Three CGC complexs, comprising complex


An improved bubble-electrospinning, consisting of a cone shaped air nozzle, a copper solution reservoir connected directly to the power generator, and a high speed rotating copper wire drum as a collector, was presented successfully to obtain high throughput preparation of aligned nanofibers. The influences of drum rotation speed on morphology and properties of obtained nanofibers were explored and researched. The results showed that the alignment degree, diameter distribution, and properties of nanofibers were improved with the increase of the drum rotation speed. Electrospinning provides a simple and convenient method for generating nanofibers. Many outstanding characteristics of nanofibers, such as high ratio of surface area and superior thermal and mechanical properties, lead to their wide application in the fields of filtration, tissue engineering, drug delivery, health protection, and so on ,3,4,5,6.Bubble-electrospinning (BE) is one of the most influential methods of needleless electrospinning, and it provides a high-throughput method to produce nanofibers . The BE However, the nanofibers collected in the MFSE process are randomly oriented and are in the form of a nonwoven mat. Compared with disorderly nanofibers, the highly aligned nanofibers have better mechanical properties and biocompatibility. Therefore, it is desirable to generate high-throughput aligned nanofibers to broaden the application prospect in the fields of optoelectronic devices and biomaterials ,14,15,16MW = 150,000) powder, was purchased from Beijing Lark Branch Co., Ltd. . N,N-dimethylformamide (DMF) was provided from Shanghai Chemical Reagent Co., Ltd. . All materials were of analytical grade and applied without any further purification.Polyacrylonitrile  and a relative humidity of 55%. The applied spinning voltage was 45 kV, and the distance from the surface of the solution to the rotating drum was 18 cm. The drum rotation speed varied from 0 to 1200 r/min.The morphologies of aligned PAN nanofibers were observed by a scanning electron microscopy  at an acceleration voltage of 3 kV. The matrix morphology and nanofiber diameter distribution were obtained using Image J software . The mechanical properties of PAN nanofiber membranes were characterized by a universal electromechanical test machine Instron-3365 . The X-ray diffraction (XRD) patterns of PAN nanofiber membranes were recorded by Philips X’Pert-Pro MPD  equipped with Cu-Kα irradiation at a scan rate of 2°/min, and the crystallinities were calculated using Jade software . The wetting property and static contact angle (CA) of PAN nanofiber membranes were investigated by a Krüss DSA 100 apparatus .The surface morphologies of highly aligned PAN nanofibers were characterized by SEM. Diameter distribution and average diameter of these nanofibers were determined by measuring 100 nanofibers selected randomly from the SEM pictures using image J software. In order to calculate the alignment degree, the angles (θ) between the long axial orientation of the nanofibers and their subject direction were used as the parameters to determine the alignment. The alignment degree of nanofibers was defined as the ratio of the number of nanofibers, whose angle values were between −5° and 5°, to the total number of all nanofibers. The effects of the drum rotation speed on the mechanical properties, such as elongation at break and tensile strength of random and aligned PAN nanofiber membranes, were presented in In order to illustrate the effects of the drum rotation speed on the crystalline structure of random and aligned PAN nanofibers, their XRD patterns with distinctive crystalline peaks were presented in rea (Ac) . The cryIn this paper, an improved BE, consisting of a cone shaped air nozzle, a solution reservoir made of copper tubes, and a high speed rotating copper wire drum as a collector, was presented successfully to obtain high throughput preparation of aligned PAN nanofibers. The effects of drum rotation speed on morphology and properties of obtained nanofibers—such as the alignment degree, diameter distribution, mechanical property, wetting property, and crystallinity of nanofiber membranes—were investigated by scanning electron microscopy (SEM), universal testing machine, X-ray diffraction (XRD), and other methods. SEM images illustrated that with the increase of the drum rotation speed, the average diameters of the nanofibers decreased and the alignment degree was improved. The measurement of wetting properties and mechanical properties exhibited that the tensile strength and hydrophobicity of aligned PAN nanofibers were obviously enhanced compared with those of random PAN nanofibers. These results showed that the morphology and properties of PAN nanofibers were improved with the increase of the drum rotation speed.


In the current practice, the clinical use of conventional skin substitutes such as autogenous skin grafts have shown several problems, mainly with respect to limited sources and donor site morbidity. In order to overcome these limitations, the use of smart synthetic biomaterials is tremendously diffusing as skin substitutes. Indeed, engineered skin grafts or analogues frequently play an important role in the treatment of chronic skin wounds, by supporting the regeneration of newly formed tissue, and at the same time preventing infections during the long-term treatment. In this context, natural proteins such as collagen—natively present in the skin tissue—embedded in synthetic polymers  allow the development of micro-structured matrices able to mimic the functions and to structure of the surrounding extracellular matrix. Moreover, the encapsulation of drugs, such as gentamicin sulfate, also improves the bioactivity of nanofibers, due to the efficient loading and a controlled drug release towards the site of interest. Herein, we have done a preliminary investigation on the capability of gentamicin sulfate, loaded into collagen-added nanofibers, for the controlled release in local infection treatments. Experimental studies have demonstrated that collagen added fibers can be efficaciously used to administrate gentamicin for 72 h without any toxic in vitro response, thus emerging as a valid candidate for the therapeutic treatment of infected wounds. In dermal tissue, an extracellular matrix (ECM) is a collection of extracellular molecules secreted by cells that provides spatial and mechanical signals to cells and physical support to tissues. ECM is composed mainly of collagen, elastin, and reticular fibers ,2,3. TheFirst of all, a high surface area to volume ratio of electrospun nanofibers allows greater epithelial and endothelial cell attachment, growth, and cellular differentiation and better contour to injuries with a higher surface area for wound contact ,16. The In particular, PCL is a semi-crystalline and hydrophobic polymer approved by FDA and is frequently used in tissue engineering field , due to Recently, a growing interest has emerged for the optimization of fiber processing to encapsulate drug molecules in order to improve molecular transport mechanisms, thus enhancing the biological activity of the scaffold ,29. PrevPseudomonas aeruginosa, Escherichia coli, and Staphylococcus aureus [In this work, PCL/collagen electrospun fibers (CP) is proposed to be used for the in vitro delivery of gentamicin—an antibiotic in order to prevent or, at least, to fight wound infection—thus promoting healing mechanisms. Gentamicin, a highly water-soluble drug, is an aminoglycoside molecule that exhibits bactericidal activity against a broad spectrum of microorganisms, such as s aureus ,32. The Polycaprolactone  was purchased from Sigma-Aldrich . Collagen from bovine Achilles tendon was supplied by Tissue Engineering Centre, Hospital Universiti Kebangsaan Malaysia Medical Centre. Gentamicin sulphate was obtained from Henan Province, China. Chloroform and methanol were purchased from Merck .w/v) with a volume ratio of 3:1 chloroform/methanol (v/v) by gently stirred at room temperature for 24 h as suggested by Gautam et al. [v/v) and were kept stirred to form a homogenous solution for 24 h. For GCP, a 3% w/v gentamicin sulfate was added to the polymer solution and was stirred for 3 h to obtain a homogeneous solution as well. CP and GCP nanofibers were fabricated by using electrospinning homemade machine. A high voltage  was used at 16 kV and a constant flow rate  was fixed at 0.6 mL/h. The distance between the ground collector and the needle (22 G) was fixed to 12 cm. All samples were prepared and electrospun under ambient conditions of 28 °C temperature with 50% ± 5% relative humidity. The samples were dried at room temperature to remove any residual solvents.Collagen and PCL solution were separately dissolved in a solvent mixture  with accelerating voltage of 5 kV under high vacuum condition. Moreover, samples were previously sputtered with a gold–palladium mixture for 3 min under vacuum. Average fiber diameter distributions were estimated using Image J® software (version 3.7)  on five random images at the same magnification with scale bar 1 µm (ca. 20 fibers for each image).Morphology of CP and GCP nanofibers were examined by scanning electron microscopy (EVOThe drug release profile was determined by soaking the nanofibers in triplicate in distilled water. Samples were cut into rectangles (2 cm × 2 cm), weighed and incubated in 20 mL distilled water at 37 °C.2. At pre-determined time intervals, 4 mL of soaking solution was collected and analyzed using UV–vis spectrophotometry Lambda 35  at 201 nm. The solutions were returned back to the flask to maintain the sink volume. The calibration curve  constructed from a series of gentamicin solutions  as a standard concentration. The cumulative drug release was calculated using the following equationThe solutions were collected for about 24 h, in order to obtain samples of about 50 microns in thickness and a bioactive molecules density (collagen plus gentamicin) equal to 0.027 g/cmThe encapsulation efficiency was calculated by the following equationTherefore, a graph was plotted to determine the cumulative release of gentamicin (%) vs. time (hours).2 cell culture flasks in Dulbecco’s modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum, antibiotic solution (streptomycin 100 μg/mL and penicillin 100 μg/mL) at a density of 1.0–2.0 × 105 cells/mL and had been cultures in each well. Cells were incubated under standard culture conditions  and the culture medium was replenished every day.Biological assays were performed using a human dermal fibroblast (HDF) stem cell line (PCS-201-012) purchased from American Type Culture Collection (ATCC), Manassas, VA, USA. HDF stem cells were cultured in 75-cm2 and 95% air humidity for 4 h. The supernatant was removed and 100 μL dimethyl sulfoxide (DMSO) was added to stop the MTT reaction and soluble the formazan crystal. Then supernatants were then transferred into a 96-well plate for optical density (O.D.) measurements at 570 nm with a plate reader. The determination of cell toxicity of the materials was presented as percentage of cell viability when compared to control cell cultured in medium only (K).Cytotoxicity responses of CP and GCP nanofibers to HDF cells were determined by using 3--2,5-diphenyltetrazolium bromide (MTT) assay . CP and GCP nanofibers were put onto 24-well plates in triplicate and incubated after adding 1 mL of α-MEM basal complete media to each well. After 1, 3, and 5 days, the HDF cells were washed with phosphate buffer solution (PBS) and media were removed and replenished with 20 μL of MTT solution (5 mg/mL) and the plates were further incubated at 37 °C, with 5% COp < 0.05.All numerical data are presented as mean ± standard deviation. All results were subjected to statistical analysis using a one-way ANOVA for multiple comparison of different samples. The significance level was set at A collagen source from bovines is a natural polymer with bio-recognized physical and chemical properties. The complex structure of collagens, arranged as a triple helix singularly composed of amino acid sequences, may be easily compromised by the invasiveness of processing techniques commonly used to fabricate scaffolds . HoweverIn this study, gentamicin was added in the collagen phase during the nanofibers preparation. By tuning the electrospinning parameters such as concentration, voltage, and flow rate, CP nanofibers were obtained. CP and GCP nanofibers were compared in terms of morphology and average fiber diameters. Scanning electron microscopy images a revealeDrug encapsulation efficiency of 81.1% was calculated, mainly ascribable to the good affinity of gentamicin with hydrophilic collagen, where the drug is mainly confined in nanofibers. The drug release profile of GCP is presented in An extended initial burst release is required for a controlled delivery of antimicrobial drugs since it can support the fighting activity against intruding bacteria as cells begin to proliferate into the scaffold. A prolonged release of antimicrobial drug is also necessary to prevent further population.Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus. Moreover, in vivo study showed a wound treated with gentamicin-loaded patch revealed remarkably less scar at the closure of wounds, with an increase in size of collagen fibers and negligible inflammatory collection, so confirming a great potential for wound healing.The proposed release mechanism based on slow protein depletion properties is investigated in similar systems. Karuppuswamy et al.  used PCLAccording to the drug release profile , GCP nanThe biocompatibility of PCL, CP, and GCP nanofibers with HDF after 1, 3, and 5 days were investigated using MTT assay  as the pBiodegradable collagen/PCL nanofibers containing hydrophilic gentamicin drug (an antibiotic drug) were fabricated by electrospinning and obtained fine nanoscale fibers diameter approximately 130 nm. The drug released from the nanofibers scaffold based on the drug erosion mechanism shows good controlled release up to 72 h. In vitro cytotoxicity response on human dermal fibroblast indicates no significant effect of nanofibers. In summary, collagen/PCL nanofibers have a good potential in skin tissue regeneration and drug delivery. Further studies in pre-clinical in vivo performance of nanofibers with regard to wound healing and tissue regeneration is encouraged.


Herein we report two crystalline molecular rotors 1 and 4 that show extremely narrow signals in deuterium solid-state NMR spectroscopy. 1 and 4 that show extremely narrow signals in deuterium solid-state NMR spectroscopy. Although this line shape is typically associated with fast-moving molecular components, our VT 2H NMR experiments, along with X-ray diffraction analyses and periodic DFT computations show that this spectroscopic feature can also be originated from low-frequency intramolecular rotations of the central phenylene with a cone angle of 54.7° that is attained by the cooperative motion of the entire structure that distorts the molecular axis to rotation. In contrast, two isomeric structures (2 and 3) do not show a noticeable intramolecular rotation, because their crystallographic arrays showed very restricting close contacts. Our findings clearly indicate that the multiple components and phase transitions in crystalline molecular machines can work in concert to achieve the desired motion.Herein we report two crystalline molecular rotors  Understanding the fundamental mechanisms of motion in artificial molecular machines is a challenging task and the focus of intense research around the globe.As recently reported by the pioneering groups of Garcia-Garibay,14In crystalline molecular rotors, the frequency, as well as the geometry of the rotation, are the result of the combination of many structural aspects.1–4 phenylene compounds 1–4 , each of2H NMR experiments showed a broad line 2H shape at room temperature that is characteristic of static molecular components. We then decided to increase the temperature of the samples to induce changes in the spectra, surprisingly the broad line shape of two compounds (1 and 4) became extremely narrow above 350 K. At this point, the collected solid-state NMR data was somehow contradicting because the broad Pake pattern suggested the presence of low rotational frequencies, but the previous evidence prompted us to associate the extremely narrow signal with an ultrafast motion. Both of these features appearing on a single spectrum is counter-intuitive and therefore must be arising from an unexpected molecular torsion within the crystal.The X-ray analyses of these compounds revealed that three of them adopted a planar conformation, but contrary to the reported tetrabrominated counterpart, the solid-state i.e. a gas phase computation to determine the rotational barrier without considering the crystal environment, or alternatively, a cluster approach that only involves the first contacts around the molecular rotor. Such considerations could be qualitatively consistent with the experimental data for molecular crystals when there is enough space for rotation. However, in some cases there are significant differences between the experimental and the theoretical values, and therefore it is mandatory to consider a most extensive description of the intermolecular effects in the crystal, that of course becomes computationally expensive. In this work, we performed a series of computations using periodic boundary conditions for a better description of the title molecular rotors compounds, since as it is shown, in some cases the deformation of the crystal units caused by its surroundings, is completely needed to explain the intramolecular rotation.The solid-state NMR results encouraged us to perform computational studies, which afforded valuable insights into the mechanism responsible for this unexpected deuterium signal. It is important to note that computations using periodic boundary conditions in crystalline molecular rotors are scarce.1 and 4, the carbazoles and phenylene bent to allow the phenyl groups explore 90° jumps, describing an asymmetric rotational potential made of four minima. In the case of the phenylene rings in compounds 1 and 4, a cone angle of 54.7° is then generated and thus gives rise to the sharp signal. Taking the spectroscopic and computational data together, we propose that these minima and the distortion of the molecular axis at high temperatures are both structural requirements for the narrow deuterium signals to occur, irrespective of the rotational frequency. The findings included here reveal that the synchronized action of the molecular components is at the origin of the rotation of these crystalline rotors.Our computations indicate that in the cases of rotors 1 and 2, and their deuterated analogs 41-d and 42-d, were prepared in moderate to good yields (50% to 72%) by Ullmann coupling between 9-(4-iodophenyl)-carbazole 11 or 411-d and the corresponding dibrominated carbazole compounds 6 or 9  by coupling the corresponding carbazol derivatives 5 and 7 and 1,4-diiodobenzene  (Rotors s 6 or 9 . Complemzene-d4) .1H and 13C NMR, MS and FTIR) of all rotors and intermediates can be found in the ESI.The complete spectroscopic characterization  of 145.8°. This hydrogen bond is noticeably shorter and more directional than the one found in 1,4-dibromobenzene : 148.91°).a-axis, with an interplanar distance of 3.55 Å . Bulk solid samples were freshly prepared following the crystallization procedures detailed above, yielding the same crystallographic phase of their natural abundance counterparts, as verified by powder X-ray diffraction experiments  or the opposite direction (disrotatory).To gain insights of the structural requirements that originate the deuterium sharp signal in these rotors, we performed a series of periodic DFT computations on the available X-ray structures  were obtained by fixing the carbazole stators in the conrotatory process  it considers that the phenylene explores angular displacements of 90° (four-fold rotation) as supported by the DFT studies, (ii) it takes into account an asymmetric rotational potential with an asymmetric distribution of population (45 : 5 : 45 : 5), and (iii) it undergoes a distortion of the rotational axis, based on the bending of the whole molecule proposed by the computational studies. These are represented as variations of the cone angle, from 60° to of 54.7°.greement  and S8†,4  and the pre-exponential factor (A = 1.84 × 107 s–1) showed low values. Compared to the calculated energy , the Ea obtained from the Arrhenius plot can be explained in terms of the limited thermal stability of the solvate, which above 360 K experiences the exit of the dichloromethane molecules to produce another crystalline solid with increased flexibility of the molecular components. However, although the Ea is low, it is not possible to achieve fast rotation because the process requires a highly correlated transition state, as indicated by the very low pre-exponential factor.By using the proposed dynamic model, we were able to simulate line shapes that reproduce the gradual changes observed for rotor 4 . An Arrh2 can justify the high rotational barrier Ea = 141.6 kcal mol–1 (obtained using the relaxed model), explaining why the phenylene rotation is not observed by solid-state NMR spectroscopy. Finally, the results of the compound 3 are contradictory, because the computed rotational barrier for the disrotatory process is Ea = 23.94 kcal mol–1 and thus it was expected to show some indications of intramolecular motion. Unfortunately, the rotation was not observed by solid-state 2H NMR. One possible explanation could be that the crystal structure could show additional changes in the unit cell parameters without undergoing a phase transition and that can strengthen some intermolecular interactions, disabling the potential motion of the central phenylene. Those possible structural changes were not considered in our computations.In the case of the other two rotors, the steric hindrance of the halogen atoms that surround the central phenylene of 1–4 where the position of the bromine atoms had a deep impact in the supramolecular interactions within their crystals, mostly displaying weak C–H···Br interactions. Interestingly, crystalline rotors 1 and 4 showed a distinctive narrow deuterium line shape above 370 K. These results were supported by periodic DFT computations, which showed that the carbazole stators experience an important structural distortion that favored the rotation over an asymmetric rotational potential. Our findings revealed that the extremely narrow 2H signals from rotors 1 and 4 originate from low-frequency motions (between 30 and 220 kHz) along a distorted molecular axis to rotation (cone angle of 54.7°), exploring multisite angular displacements (90° jumps), averaging the anisotropic components of the line shape showing only the isotropic contribution.In summary, we have synthesized four new dibrominated compounds 4, a solvate-solvent free phase transition generates a crystalline solid with an environment that facilitates the extremely narrow deuterium signal, but unfortunately, the resulting specimen was small and not susceptible to single crystal X-ray diffraction. Based on the solid state NMR and DFT results, we were able to propose a dynamic model that takes into account the concerted motion, where the rotators explore low energy asymmetric pathways, enabling rotation in environments with high steric congestion. We consider that our findings contribute to deepening knowledge of the function of crystalline molecular machines in which multiple lattice components can work in concert to induce motion.Particularly in the case of the rotor The authors declare no competing interests.Supplementary informationClick here for additional data file.Supplementary movieClick here for additional data file.Supplementary movieClick here for additional data file.Crystal structure dataClick here for additional data file.


This article contains the dataset of the scanning electron microscope (SEM) images of silver nanoparticles coated on polyethylene terephthalate (PET) films utilizing dopamine chemistry alone or combined with polyvinylpyrrolidone or glucose. The Ag NPs formed in various environments present round, cubic, or triangle shape. Mendeley Data,  Specifications TableValue of the data•The SEM images clearly show the various shapes of the Ag nanoparticles on the surfaces of the polyethylene terephthalate. The dopamine chemistry is universal and it could apply to various materials.•The shape of the Ag nanoparticles will be different by utilizing different experimental parameters.•The SEM images serve as a good guide to surface modification utilizing dopamine chemistry and Ag nanoparticles.1The data contain SEM images of Ag nanoparticles coated on the surface of polyethylene terephthalate films. The Ag nanoparticles were formed utilizing dopamine chemistry alone or combined with polyvinylpyrrolidone or glucose.22.12, shaken in absolute ethanol three times to clean the film, and followed by soaking in absolute ethanol for at least 18 h. The PET film was air-dried prior to use. Dopamine hydrochloride, silver nitrate, polyvinylpyrrolidone, glucose, and sodium hydroxide were purchased from Sigma-Aldrich . All the solutions were prepared with Milli-Q purified water .The commercial polyethylene terephthalate (PET) membranes were purchased from GoodFellow Cambridge Limited (thickness: 0.023 mm). The PET film was cut into 1 in.2.22) was immersed to the dopamine solution immediately. This will allow self-polymerization of dopamine under alkaline condition and the polydopamine (PDA) formed will coat on both sides of the film. The solutions were kept for 0.5 to 24 h at room temperature to prepare films with varying PDA thickness. The film was rinsed in 10 mL of water for 10 min in a bath-type sonicator to remove unbound dopamine monomer, dipped in absolute ethanol, air dried and kept in the dark for further modification.Dopamine was dissolved in a 7:3 mixture of methanol and water 2.3The following reactions took place in the dark at room temperature. The as-prepared films were rinsed with water to remove unbound silver ions. The films were dipped in absolute ethanol, air-dried, and kept in the dark for characterization.2.3.12) were immersed into 20 mL of 50–400 mM of silver nitrate solution for 18–72 h.The 0.5–24 h PDA-coated films  was using with 1.5 kV accelerating voltage. The films were sputter coated with a conductive layer of gold palladium (Au/Pd) for 1.0 min for an approximately 15 nm coating


XX (QXX), quadrupole moment QYY (QYY), and boiling point (BP) (decreased with increasing genotoxicity of the FQs); the above key parameters were also verified by sensitivity analysis. The obtained rules could be used to determine the substitution sites and the substitution groups associated with higher genotoxicity in the process of FQ modification, and these rules agreed well with the hologram quantitative structure–activity relationship (HQSAR) model. Finally, it was also found through SPSS analysis that the parameters screened in this paper were significantly correlated with FQ derivatives’ genetic toxicity.In this paper, two-dimensional quantitative structure–activity relationship (2D-QSAR) and principal component analysis (PCA) methods were employed to screen the main parameters affecting the genotoxicity of fluoroquinolones (FQs), and the rules affecting the genetic toxicity of FQs were investigated by combining 2D-QSAR and PCA with the sensitivity analysis method. First, four types of parameters were calculated, namely, the geometric parameters (7), electronic parameters (5), physical and chemical parameters (8), and spectral parameters (7), but the physical and chemical parameters heat of formation (HF) and critical volume (CV) were excluded after the establishment of the 2D-QSAR model. Then, after PCA, it was found that the first principal component represented the main driving factors affecting the molecular genetic toxicity of FQs. In addition, after comprehensive analysis of the factor loading of the first, second, and third principal components, seven parameters affecting the genotoxicity of the FQs were screened out, namely, total energy (TE), critical temperature (CT), and molecular weight (Mol Wt) (increased with increasing genotoxicity of the FQs) and steric parameter (MR), quadrupole moment Q Fluoroquinolones (FQs) are derivatives of nalidixic acid or pyrazinoic acid and are synthetic bactericidal antibiotics with a common framework of a ketone acid . FQs areWith the increasing abuse of antibiotics, a large number of these antibiotics enter the environment in the form of the original drugs or their metabolites ,12. In aThe quantitative structure–activity relationship (QSAR) model uses theoretical calculations and statistical analysis tools to establish a quantitative relationship between the structural properties of a compound and its biological activity based on the correlation between the structure of a series of compounds with similar structural mechanisms and their biological activity . Meijin In this paper, a 2D-QSAR model was used to find the relevant parameters affecting the genotoxicity of FQs. Then, by principal component analysis (PCA), the main driving factors affecting the genotoxicity of FQs were identified, and the main influencing factors were found by combining the factor loading of each parameter. The sensitivity analysis method was used to analyze the sensitivity of all parameters and compare with the results of PCA to determine the main influencing parameters. By combining the positive and negative effects of various parameters in the 2D-QSAR model on the genotoxicity of FQs, the basic laws affecting the molecular genetic toxicity of FQs were determined, and verification was carried out from the perspective of substitution sites and substituent groups of FQs. This work provided theoretical support for the future study of FQ resistance genes and provided a new approach for molecular design, broadening the theoretical basis for the design of novel environmentally friendly FQs.Salmonella typhimurium (gram-negative bacteria) were obtained from the study by Min et al. [The genotoxicity data of FQ compounds towards n et al.  and exprIn this paper, we choose the Hartree–Fock method in the ab initio calculations, the Amifloxacin (AMI) method in the semi-empirical algorithm, and the density functional theory  in the post self-consistent field (post-SCF) method to perform molecular structure optimization calculations at the 6–31G(d), 6–311++G, 6–311+G, and 3–21G unit levels, respectively. On the basis of optimizing the structure, the bond lengths, bond angles, and dihedral angles of the Ofloxacin (OFL) molecule were calculated and compared with the experimental values. Through correlation analysis, it was found that the correlation coefficient R values between the experimental values and the calculated values from density functional theory DFT/B3LPY at the 6–31G(d), 6–311++G , 6–311+G , and 3–21G unit levels were 0.99850, 0.99665, 0.99539, and 0.99381 and that those between the experimental values and the calculated values from the heat of formation (HF) were 0.99754, 0.99382, 0.99105, and 0.99558, respectively; the correlation coefficient R value for AMI was 0.99848. Among these methods, the DFT method at the B3LYP/6–31G(d) unit level provided the highest correlation coefficient R value. To obtain better accuracy, the B3LYP/6–31G(d) DFT method was used for the subsequent ab initio computations. The Molecular Mechanices 2 (MM2) method based on molecular mechanics embedded in the Chemdraw12.0 software  system was used for dynamic simulation of molecular conformation, and the embedded GAMESS quantum chemical software (maintained by the members of the Gordon research group at Iowa State University) package was used to optimize the molecular conformation.The 2D-QSAR model analysis method uses the physicochemical parameters or structural parameter variables related to the compound to study the relationship between chemical substances and biological activity/toxicity by mathematical statistics; this method explains the changes in the physical and chemical properties of the compound caused by structural changes and how the biological activity of the compound is altered by these changes ,27. In tPCA is a statistical method that converts multiple indexes into a few comprehensive indexes and maintains a large amount of information from the original indexes . PCA is Sensitivity analysis is a method of studying and analyzing the sensitivity of a system (or model) state or output change to changes in system parameters or surrounding conditions . The maii represents the sensitivity coefficient of the input parameter, and ΔXi/Xi and ΔYi/Yi represent the rates of change in the input parameter and the corresponding prediction result, respectively.In Equation (1), SCXX (QXX), quadrupole moment QYY (QYY), quadrupole moment QZZ (QZZ), quadrupole moment QXY (QXY), quadrupole moment QYZ (QYZ), steric parameter (MR), and molecular weight (Mol Wt). The electronic parameters of FQs mainly included total energy (TE), the most positive atomic partial Mulliken charge (q+), the most negative atomic partial Mulliken charge (q−), the lowest unoccupied molecular orbital energy (ELUMO), and energy gap (EG). The physical and chemical parameters of FQs mainly included boiling point (BP), melting point (MP), critical temp (CT), critical vol (CV), oil–water distribution coefficient (logP), Henry’s law constant (HL), heat of formation (HF), and Gibbs energy (GE). The calculated values of each parameter of FQs are shown in To construct the 2D-QSAR model between the molecular toxicity of the FQs and their parameters, the genotoxicity data of the FQs were used as the dependent variable, and the FQ parameters were used as the independent variable. Multiple linear regression was used to study various parameters affecting the molecular genetic toxicity of FQs. The spectral parameters of FQs mainly included positive frequency (PF), IR C–O stretching vibration frequency (IR-(C–O)svf), IR benzene ring breathing vibration frequency (IR-brbvf), IR molecular breathing vibration frequency (IR-mbvf), Raman C–O stretching vibration frequency (Raman-(C–O)svf), Raman benzene ring breathing vibration frequency (Raman-brsvf), and Raman molecular breathing vibration frequency (Raman-msvf). The geometric parameters of FQs mainly included quadrupole moment Q2 of the model was 0.78, and the ratio of R2 and q2 was 22% (<25%) indicating that the model was not overfitted [YY, QZZ, QXZ, QYZ, CT, GE, logP, HL, and Mol Wt were all positive, indicating that they had positive effects on the genetic toxicity of FQs; that is, the genotoxicity of FQs showed an increasing trend with increasing TE, EG, QYY, QZZ, QXZ, QYZ, CT, GE, logP, HL, or Mol Wt. In addition, the coefficients before q+, q−, ELUMO, PF, QXX, QXY, BP, MP, MR, IR-(C–O) svf, IR-brbvf, IR-mbvf, Raman-(C–O) svf, Raman-brsvf, and Raman-msvf were all negative, indicating that they had negative effects on the genetic toxicity of FQs  svf, IR-brbvf, IR-mbvf, Raman-(C–O) svf, Raman-brsvf, or Raman-msvf, the genotoxicity of FQs showed a decreasing trend).In Equation (2), the correlation coefficient R was 1.000 (>0.8), and Sig was 0.00 (<0.05), passing the significance test , which ierfitted . Among a+, q−, ELUMO, EG, PF, QXX, QYY, QZZ, QXY, QYZ, BP, MP, CT, GE, logP, MR, HL, Mol Wt, IR-(C–O) svf, IR-brbvf, IR-mbvf, Raman-(C–O) svf, Raman-brsvf, and Raman-msvf) screened by 2D-QSAR that were correlated with the genetic toxicity of FQs. The Kaiser–Meyer–Olkin (KMO) test result for the partial correlation between test variables was found to be 0.798 (>0.7), indicating that the correlation between variables was relatively high and that the data were suitable for PCA [PCA was carried out for the parameters  svf and Raman-(C–O) svf were 0.796 and 0.778, respectively, both of which were higher than 0.7. IR-(C–O) svf and Raman-(C–O) svf mainly represented spectral information of molecules, so the second principal component could be called the spectral factor. In the third principal component, the principal component contribution rate was 10.31%, and the eigenvalue was 2.887. The absolute value of factor loading of GE, HL and IR-mbvf was relatively high, 0.735, 0.659 and 0.608, respectively, all of which were greater than 0.6. These parameters mainly represent the internal energy of molecules, indicating that the third principal component was the internal energy factor of molecules. In the fourth principal component, the contribution rate and eigenvalue were 7.74% and 2.166, respectively. The absolute values of factor loading of q+, q−, and IR-brbvf were relatively high—0.543, 0.693, and 0.602, respectively—all of which were greater than 0.5, which mainly reflected the electronic information about FQs. Therefore, the fourth principal component corresponds to the molecular electronic structure factor. However, the principal component loadings of the fifth, sixth, seventh, and eighth principal components were 6.93%, 5.42%, 4.44%, and 3.707, respectively, which were all lower than the first to the fourth principal component, showing a relatively small impact on the molecular genetic toxicity of FQs.Factor loading analysis  showed tXX (−0.888), QYY (−0.885), BP (0.853), CT (0.827), MR (0.947), and Mol Wt (0.97) in the first principal component; IR-(C–O) svf (0.796) and Raman-(C–O) svf (0.778) in the second principal component; and GE (0.735), HL (0.659), and IR-mbvf (0.608) in the third principal component were selected as the main parameter factors. Through a comprehensive analysis of parameter factor loading, it was found that the absolute factor loading values of the parameters TE, QXX, QYY, BP, CT, MR, and Mol Wt were all greater than 0.8 and were all in the first principal component, indicating that these seven parameters had a large proportion of influence on the genetic toxicity of FQs and were important parameters to influence the genetic toxicity of FQs.Through PCA of all parameters, it was found that the factor contribution rates of the first, second, and third principal components were relatively high, reaching 56.95% accumulatively, among which the interpretation degrees of the molecular structure and critical temperature factor (28.54%) were the largest, indicating these parameters as the main driving factors affecting the molecular genetic toxicity of FQs. In this paper, the parameters TE (−0.828), QXX, QYY, BP, CT, MR, and Mol Wt played an important role in the genotoxicity of FQs. To further explain the influence of the above parameters on the genotoxicity of FQs, sensitivity analyses were performed on all parameters in the equation by combining the equation between the toxicity of FQs and their parameters derived from the 2D-QSAR model. The sensitivity coefficient values of each parameter for the genotoxicity of FQs were calculated, and each parameter was increased by 10%, 20%, 30%, 40%, and 50%. The degree of influence on the genotoxicity was calculated by the change in parameters, and the influence trend and significance of each parameter on the results were expressed by the relative sensitivity. The sensitivity coefficients of each parameter are shown in PCA found that TE, QXX, QYY, BP, CT, MR, and Mol Wt, the absolute values of the QYY, TE, BP, and MR sensitivity coefficients were greater than 0.2, and the absolute value of the QYY sensitivity coefficient was the highest. The CT and Mol Wt sensitivity coefficient absolute values were greater than 0.15 and compared to the absolute value of the sensitivity coefficients of the remaining six parameters, the QXX sensitivity coefficient absolute value was relatively low but close to 1. This finding indicated that the main parameters screened by PCA also play an important role in the 2D-QSAR model and that the influence of the seven parameters on the genetic toxicity of FQs cannot be ignored.Through the sensitivity analysis of all parameters, the degree of influence on the genotoxicity of FQs was calculated under the condition of 10%, 20%, 30%, 40%, and 50% changes in each parameter. To more directly study the influence degree of each parameter on genetic toxicity, the absolute value of the average sensitivity coefficient under different change degrees of each parameter was taken for analysis. Since the absolute value of the average sensitivity coefficient value of each parameter differs greatly, this paper took the 1/3 power of the absolute value of the average sensitivity coefficient value of the parameter for analysis . The effXX, QYY, BP, CT, MR, and Mol Wt. Combined with the positive and negative effects of 2D-QSAR model independent variables on the genotoxicity of FQs, it was found that the change law influencing the molecular genetic toxicity of FQs was as follows: the genotoxicity of FQs decreased with increasing MR, QXX, QYY, and BP, but with increasing TE, CT, and Mol Wt, the genotoxicity of FQs increased.The main parameters influencing the molecular genotoxicity of FQs were screened by PCA, including TE, QXiaohui et al.  used the(1) Consistency with FQ genotoxic HQSAR model modification sites.The steric effect of the molecule was closely related to its molecular volume. As the volume of the group increased, the molecular stereoscopic effect also increased . AccordiXX and QYY represent the contribution of the charge system to the quadrupole moment in the x and y principal directions, respectively. By analyzing the electronic structure of FQs and integrating the charge distribution along the x and y principal axes, it was found that site 7 was the key site affecting the polar moment of molecules QXX and QYY. Therefore, to reduce molecular QXX and QYY (to improve molecular genetic toxicity), the group which preferred substitution was the group connected at point 7. This result was consistent with the rule of the substitution site (No. 7) of FQs with high genotoxicity determined by Xiaohui et al. [The quadrupole moment represents the asymmetric distribution of molecular charge on a three-dimensional sphere , and QXXi et al.  through (2) Consistency with the influence of FQ substituent groups on genotoxicity.XX, QYY, BP, CT, MR, and Mol Wt of each novel CIN molecule were calculated, as shown in XX, QYY, and BP of each molecule, the greater the increase in the parameters CT, MR, and Mol Wt, and the more obvious the increase in the toxicity value of the molecule, which was consistent with the law of genetic toxicity of FQs found in this paper. The basic rules of molecular modification found in this paper involve screening a large number of parameters by the 2D-QSAR model and PCA and verifying by sensitivity analysis, which is feasible to provide important theoretical support for the design of environmentally friendly molecules in different settings in the future and to some extent broaden the theoretical basis for the design of new environmentally friendly FQs.This paper randomly selected CIN molecular derivatives  designed by Xiaohui  for analXX, QYY, BP, CT, MR, and Mol Wt parameter values of each CIN molecular derivative and their genotoxicity values. The TE, QXX, QYY, BP, CT, MR, and Mol Wt parameter values and genetic toxicity values of CIN molecular derivatives are shown in 2 were all 1  and that Sig was 0.00 (<0.05), indicating that the screened parameters were highly correlated with the genetic toxicity of FQ derivatives.In this paper, the variation trend of CIN molecular derivative parameters and their genotoxicity was analyzed, and it was found that the trend of genotoxicity of new CIN molecules was consistent with the trend of increasing or decreasing the degree of each parameter. To further study the influence of the screened parameters on the genetic toxicity of FQ derivatives, SPSS software was used in this paper to analyze the correlation between the TE, QXX, QYY, BP, CT, MR, and Mol Wt) of five tautomeric forms were calculated (The tautomeric forms of quinolones were randomly selected for model verification. The parameters (TE, Qlculated . On the XX, QYY, BP, CT, MR, and Mol Wt were the main influencing parameters. Moreover, the genotoxicity of FQs decreased with increasing MR, QXX, QYY, and BP but increased with increasing TE, CT, and Mol Wt, which was verified by the relevance of substitution sites and substituent groups and the relationship between the parameters and genotoxicity. The genetic toxicity rules of FQs found in this paper can provide theoretical support for future research on the genetic toxicity of FQs and to some extent broaden the theoretical basis of the molecular design of new environmentally friendly FQs.The geometric parameters, physical and chemical parameters, electronic parameters, and spectral parameters of FQs were calculated systematically, and all parameters affecting the genetic toxicity of FQs were analyzed by the 2D-QSAR model, PCA, and sensitivity analysis. It was found that the structure and critical temperature parameters were the main driving factors affecting the genetic toxicity of FQs and that the parameters TE, Q