Could boron compounds be effective against SARS-CoV-2?

Bratislava Medical Journal

article

H. Ataseven¹  K. Sayin²  B. Tüzün³  M. A. Gedikli⁴ 

[1] Faculty of Medicine, Department of Gastroenterology, Sivas Cumhuriyet University;Faculty of Science, Department of Chemistry, Sivas Cumhuriyet University;Plantal and Animal Production Department, Sivas Technical Sciences Vocational School, Sivas Cumhuriyet University;Faculty of Medicine, Department of Internal Medicine, Sivas Cumhuriyet University

关键词: boronate ester;    dioxaborole;    in silico;    SARS-CoV-2;    MD calculations;   

DOI  :  10.4149/BLL_2021_121

学科分类：医学（综合）

来源: AEPress, s.r.o.

【 摘 要 】

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).

【 授权许可】

CC BY