Could boron-containing compounds (BCCs) be effective against SARS-CoV-2 as anti-viral agent?

BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral characterizations done at the M062X/6-31+G(d,p) level water. Active sites of these determined by contour plots frontier molecular orbital electrostatic potential (MEP) maps. Electrophilic nucleophilic attack regions determined. Since SARS-CoV-2 is a worldwide health problem, antiviral properties studied boron-containing docking calculations. In addition to calculations, MM/PSBA calculations performed. RESULTS AND CONCLUSION: It found that boron can be good drug candidates against main protease SARS-CoV-2, while best them 4,6-di-tert-butyl-2-(4-methoxyphenyl)benzo[d][1,3,2] (B2) (Tab. 3, Fig. 8, Ref. 23).