Bratislava Medical Journal Vol.122, No.10, p.753

Bratislava Medical Journal Vol.122, No.10, p.753–758,2021

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

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Bratislava Medical Journal Vol.122, No.10, p.753–758,2021
Title: Could boron compounds be effective against SARS-CoV-2?
Author: H. Ataseven, K. Sayin, B. Tüzün, M. A. Gedikli

Abstract: 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
	Published online: 27-Sep-2021
Year: 2021, Volume: 122, Issue: 10	Page From: 753, Page To: 758
doi:10.4149/BLL_2021_121
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