Structural, Electronic, ADME and p450 Analyses of Boron Containing Compounds against Omicron Variant (B.1.1.529) in SARS-CoV-2

Koray Sayın; Hilmi Ataseven

doi:10.17776/csj.1117056

EN

Structural, Electronic, ADME and p450 Analyses of Boron Containing Compounds against Omicron Variant (B.1.1.529) in SARS-CoV-2

Abstract

Eight boron compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-311G(d) level in the water. Active sites of these compounds are determined using contour plots of frontier molecular orbital, molecular electrostatic potential (MEP) maps and MEP contour.. Electrophilic and nucleophilic attack regions are determined. We aimed to determine whether boron compounds inhibitor used in the treatment of omicron variant of SARS-CoV-2. Since SARS-CoV-2 is a worldwide health problem, anti-viral properties of studied boron compounds were investigated using in silico techniques. Bioavaliability analyses were performed using ADME and p450. It was found that compound B7 can be good drug candidate against omicron variant of SARS-CoV-2.

Keywords

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Koray Sayın ^*
0000-0001-6648-5010
Türkiye

Hilmi Ataseven
0000-0001-5458-509X
Türkiye

Publication Date

March 26, 2023

Submission Date

May 15, 2022

Acceptance Date

February 12, 2023

Published in Issue

Year 2023 Volume: 44 Number: 1

DOI

https://doi.org/10.17776/csj.1117056

IZ

https://izlik.org/JA59HY87TB

Cite

RIS / Bibtex

APA

Sayın, K., & Ataseven, H. (2023). Structural, Electronic, ADME and p450 Analyses of Boron Containing Compounds against Omicron Variant (B.1.1.529) in SARS-CoV-2. Cumhuriyet Science Journal, 44(1), 72-80. https://doi.org/10.17776/csj.1117056