Home Bratislava Medical Journal 2021 Bratislava Medical Journal Vol.122, No.4, p.263–269,2021

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Published Monthly, in English
Founded: 1919
ISSN 0006-9248
(E)ISSN 1336-0345

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Bratislava Medical Journal Vol.122, No.4, p.263–269,2021

Title: Could boron-containing compounds (BCCs) be effective against SARS-CoV-2 as anti-viral agent?
Author: E. Cetiner, K. Sayin, B. Tuzun, H. Ataseven

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

Keywords: boronate ester, dioxaborole, in silico, SARS-CoV-2, MD calculations
Published online: 16-Mar-2021
Year: 2021, Volume: 122, Issue: 4 Page From: 263, Page To: 269
doi:10.4149/BLL_2021_044


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