Could boron compounds be effective against SARS-CoV-2?
Künye
Ataseven H1, Sayin K2, Tüzün B3, Gedikli MA4 Faculty of Medicine, Department of Gastroenterology, Sivas Cumhuriyet University, Sivas, Turkey.Özet
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).
