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

共 29 条

[21]

Schrodinger L., 2019, Schrodinger Release 2019-4: Protein Preparation Wizard

[22] A Review of Coronavirus Disease-2019 (COVID-19) [J].

Singhal, Tanu .

INDIAN JOURNAL OF PEDIATRICS, 2020, 87 (04) :281-286

[23] Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates [J].

Tikhonov, S. A. ;

Vovna, V. I. .

JOURNAL OF STRUCTURAL CHEMISTRY, 2015, 56 (03) :446-453

[24] Structural basis for human coronavirus attachment to sialic acid receptors [J].

Tortorici, M. Alejandra ;

Walls, Alexandra C. ;

Lang, Yifei ;

Wang, Chunyan ;

Li, Zeshi ;

Koerhuis, Danielle ;

Boons, Geert-Jan ;

Bosch, Berend-Jan ;

Rey, Felix A. ;

de Groot, Raoul J. ;

Veesler, David .

NATURE STRUCTURAL & MOLECULAR BIOLOGY, 2019, 26 (06) :481-+

[25]

Tuzun B., 2020, TURK COMPUT THEOR CH, V4, P76, DOI [10.33435/tcandtc.781008, DOI 10.33435/TCANDTC.781008]

[26] Investigations over optical properties of boron complexes of benzothiazolines [J].

Tuzun, Burak ;

Sayin, Koray .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 208 :48-56

[27] Boronic Acid Modifications Enhance the Anti-Influenza A Virus Activities of Novel Quindoline Derivatives [J].

Wang, Wei ;

Yin, Ruijuan ;

Zhang, Meng ;

Yu, Rilei ;

Hao, Cui ;

Zhang, Lijuan ;

Jiang, Tao .

JOURNAL OF MEDICINAL CHEMISTRY, 2017, 60 (07) :2840-2852

[28]

World Health Organization, WHO COR DIS COVID 19

[29] Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir [J].

Yin, Wanchao ;

Mao, Chunyou ;

Luan, Xiaodong ;

Shen, Dan-Dan ;

Shen, Qingya ;

Su, Haixia ;

Wang, Xiaoxi ;

Zhou, Fulai ;

Zhao, Wenfeng ;

Gao, Minqi ;

Chang, Shenghai ;

Xie, Yuan-Chao ;

Tian, Guanghui ;

Jiang, He-Wei ;

Tao, Sheng-Ce ;

Shen, Jingshan ;

Jiang, Yi ;

Jiang, Hualiang ;

Xu, Yechun ;

Zhang, Shuyang ;

Zhang, Yan ;

Xu, H. Eric .

SCIENCE, 2020, 368 (6498) :1499-+

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