Computational study of photosensitizing IR 780 and its interaction with transition metals cations
Heptamethine dyes have being explored in photodynamic therapy (PDT)[1], since they are reported to have photosensitizing characteristics. Besides, experimental results indicated that its interaction with magnetic nanoparticles influenced their thermal and spectroscopic properties. have studied the electronic and thermal properties of IR780 molecule (Figure 1), a lipophilic agent, using Density Functional Theory (DFT) simulations. DFT calculations were performed using B3LYP functional and D3BJ empirical dispersion correction, considering 6-31G(d,p) basis set and def2 Orca software. Also, excited state optimization using time methodology was performed in order to compare the infrared spectra in both cases. In order to understand the role of the interaction with nanoparticles, molecule's bond with transition metals cations Mn the changes in dipole moment magnitude and direction, also changes in charge distribution. Comparing IR780 in ground and excited states, dipole moment decreased subs and its direction also changes. In terms of charge distribution the largest differences were in atoms of the central ring. Considering the structures with cations, the larger charge distribution variations were observed in atoms nearer from the expected. Differences in single point energies of IR780 bonded to metal cations indicate formation of chemical bonds, and the difference increases proportionally with atomic radii. Although it was not observed significant change in the molecul ground and excited states, changes in the infrared spectrum were noticed. In order to clarify these results, further studies are in progress. b , Ronei Miotto, Paula Homem – Santo André – Brazil – Goiânia – Brazil are chemical compounds within the indocyanine dye family, and -TZVP auxiliary basis, as implemented in -dependent DFT (TD , Fe and Co were investigated, aiming to analyze e's geometry between -de-Mello
A NIR heptamethine dye with intrinsic cancer targeting, imaging and photosensitizing properties.
The future personalized oncology significantly relies on the development of multifunctional agents to integrate tumor targeting, imaging, and cytotoxic activities. In our recent study, we have recently identified a near infrared fluorescent heptamethine dye, IR-780, with unexpected preferential accumulation in a broad spectra of tumor cells for in vivo tumor targeting and imaging. On the basis of this foregoing work, in this study, we describe here the chemical synthesis and biological characterization of an analog of IR-780, termed as IR-808, which not only possesses similar tumor targeting and imaging properties of IR-780, but also has unique photodependent cytotoxic activity. In addition, IR-808 also exhibits favorable optical and pharmacokinetic properties, as well as good biocompatibility. This dye may hold promise as a candidate multifunctional theranostic agent for future tumor targeted imaging and photodynamic therapy.
Essential Oil Profiles of 168 Perilla Cultivars by Head Space Solid Phase Micro-extraction Gas Chromatography Mass Spectrometry
Abstract In order to comprehensively elucidate the chemical biosynthesis in Perillla (commonly used in traditional herbal medicine), an untargeted analysis based on Gas chromatography-Mass spectrometry was done to reveal the metabolites from 168 different species of Perilla, with 73 components were identified. The results based on the 168 samples, which can be classified into five chemotypes, reveals that different genetic background have a significant influence on the metabolic synthesis of Perilla. The results of heat map for the components of different species and the principal component analysis are implying that the Perilla chemotypes are clustered for characteristic compounds. This study, which used optimized solid-phase microextraction conditions to investigate volatile oil composition, expanded our knowledge of metabolic pathways in Perilla. The differences between chemotypes provide a scientific basis for distinguishing between Perilla species, which not only can improve the testing standards for essential oils from Perilla herbs, but also can be beneficial to Perilla breeding.