BACKGROUND Seven dioxaborole compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-31+G(d,p) level in the water. Active sites of these compounds are determined using molecular electrostatic potential (MEP) maps. Electrophilic and nucleophilic attack regions are determined. AIM We aimed to determine whether Boron-Containing Compounds (BCCs) inhibitor used in the treatment of COVID-19 are effective against SARS Cov-2 in silico. RESULTS AND CONCLUSION Since SARS-CoV-2 is a worldwide health problem, anti-viral properties of studied boron-containing compounds were investigated by molecular docking calculations. In addition to these calculations, MM/PSBA calculations were performed. It was found that boron compounds can be good drug candidate against SARS-CoV-2 and the best compound is ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropanamido)-4-guanidinobutyl)boronic acid (C26) (Tab. 2, Fig. 6, Ref. 29). Text in PDF www.elis.sk Keywords: boronate ester, dioxaborole, in silico, SARS-CoV-2, MD calculations.
Could boron compounds be effective against SARS-CoV-2?