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

被引：14

作者：

Ataseven, H. ^{[1
]}

Sayin, K. ^{[2
]}

Tuzun, B. ^{[3
]}

Gedikli, M. A. ^{[4
]}

机构：

[1] Sivas Cumhuriyet Univ, Dept Gastroenterol, Fac Med, Sivas, Turkey

[2] Sivas Cumhuriyet Univ, Fac Sci, Dept Chem, Sivas, Turkey

[3] Sivas Cumhuriyet Univ, Plantal & Anim Prod Dept, Sivas Tech Sci Vocat Sch, Sivas, Turkey

[4] Sivas Cumhuriyet Univ, Fac Med, Dept Internal Med, Sivas, Turkey

来源：

BRATISLAVA MEDICAL JOURNAL-BRATISLAVSKE LEKARSKE LISTY | 2021年 / 122卷 / 10期

关键词：

boronate ester; dioxaborole; in silico; SARS-CoV-2; MD calculations; DOCKING; GLIDE;

D O I：

10.4149/BLL_2021_121

中图分类号：

R5 [内科学];

学科分类号：

1002 ; 100201 ;

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).

引用

页码：753 / 758

页数：6

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