Bratislava Medical Journal | |
Could boron compounds be effective against SARS-CoV-2? | |
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
【 预 览 】
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RO202302200001217ZK.pdf | 1423KB | download |