Home Bratislava Medical Journal 2021 Bratislava Medical Journal Vol.122, No.4, p.263–269,2021

Journal info


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

Impact factor 1.2


Aims and Scope
Editorial Info
Submission Guidelines

Select Journal

Webshop Cart

Your Cart is currently empty.

Info: Your browser does not accept cookies. To put products into your cart and purchase them you need to enable cookies.

Bratislava Medical Journal Vol.122, No.4, p.263–269,2021

Title: Could boron-containing compounds (BCCs) be effective against SARS-CoV-2 as anti-viral agent?
Author: E. Cetiner, K. Sayin, B. Tuzun, H. Ataseven

Abstract: BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral characterizations are done at the M062X/6-31+G(d,p) level in water. Active sites of these compounds are determined by contour plots of frontier molecular orbital and molecular electrostatic potential (MEP) maps. Electrophilic and nucleophilic attack regions are determined. Since SARS-CoV-2 is a worldwide health problem, antiviral properties of studied boron-containing compounds are investigated by molecular docking calculations. In addition to these calculations, MM/PSBA calculations are performed.
RESULTS AND CONCLUSION: It is found that the studied boron compounds can be good drug candidates against the main protease of SARS-CoV-2, while the best of them is 4,6-di-tert-butyl-2-(4-methoxyphenyl)benzo[d][1,3,2] dioxaborole (B2) (Tab. 3, Fig. 8, Ref. 23).

Keywords: boronate ester, dioxaborole, in silico, SARS-CoV-2, MD calculations
Published online: 16-Mar-2021
Year: 2021, Volume: 122, Issue: 4 Page From: 263, Page To: 269

download file

© AEPress s.r.o
Copyright notice: For any permission to reproduce, archive or otherwise use the documents in the ELiS, please contact AEP.