Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods

Negru, Andrei Paul; Bungau, Simona Gabriela; Behl, Tapan; Fitero, Andreea; Tarce, Alexandra Georgiana

Andrei Paul Negru, Simona Gabriela Bungau, Tapan Behl, Andreea Fitero, Alexandra Georgiana Tarce

Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods

Abstract:

Molecular docking was used to assess the binding affinities of different active compounds to the SARS-CoV-2 3CLpro and PLpro proteins. According to the results, the native ligands of the evaluated proteins had the highest binding affinities. The native ligand of 3CLpro is titled WU-02 and has a binding affinity of -7.9 for the protein. The native ligand of Plpro is titled inhibitor 3k and has an affinity of -8.6 towards the protein. Out of the evaluated molecules, shogaol and 6-gingerol had high affinities for 3CLpro. Other molecules that showed a high affinity were 8 and 10 gingerol (-5.4 kcal/mol), and S-allyl-cysteine (-5.5 kcal/mol). In the case of PLpro, shogaol stands out with an affinity of -7.6 kcal/mol followed by 6 and 8 gingerol. The findings imply that these compounds could be good inhibitors of the SARS-CoV-2 PLpro and 3CLpro proteins. However, further research is needed to establish the effectiveness and safety of these drugs in vitro and in vivo.

Keywords:
SARS-CoV-2; COVID-19; gingerols; allicin; shogaol; alliin; molecular docking

Issue: 2023, Volume 74, Issue 2

Pages: 1-9

Publication date: 2023/5/2

https://doi.org/10.37358/RC.23.2.8565

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
NEGRU, A.P., BUNGAU, S.G., BEHL, T., FITERO, A., TARCE, A.G., Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods, Rev. Chim., 74(2), 2023, 1-9.

Vancouver
Negru AP, Bungau SG, Behl T, Fitero A, Tarce AG. Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods. Rev. Chim.[internet]. 2023 Feb;74(2):1-9. Available from: https://doi.org/10.37358/RC.23.2.8565

APA 6th edition
Negru, A.P., Bungau, S.G., Behl, T., Fitero, A. & Tarce, A.G. (2023). Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods. Revista de Chimie, 74(2), 1-9. https://doi.org/10.37358/RC.23.2.8565

Harvard
Negru, A.P., Bungau, S.G., Behl, T., Fitero, A., Tarce, A.G. (2023). 'Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods', Revista de Chimie, 74(2), pp. 1-9. https://doi.org/10.37358/RC.23.2.8565

IEEE
A.P. Negru, S.G. Bungau, T. Behl, A. Fitero, A.G. Tarce, "Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods". Revista de Chimie, vol. 74, no. 2, pp. 1-9, 2023. [online]. https://doi.org/10.37358/RC.23.2.8565

Text
Andrei Paul Negru, Simona Gabriela Bungau, Tapan Behl, Andreea Fitero, Alexandra Georgiana Tarce,
Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods,
Revista de Chimie,
Volume 74, Issue 2,
2023,
Pages 1-9,
ISSN 2668-8212,
https://doi.org/10.37358/RC.23.2.8565.
(https://revistadechimie.ro/Articles.asp?ID=8565)
Keywords: SARS-CoV-2; COVID-19; gingerols; allicin; shogaol; alliin; molecular docking

RIS
TY - JOUR
T1 - Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods
A1 - Negru, Andrei Paul
A2 - Bungau, Simona Gabriela
A3 - Behl, Tapan
A4 - Fitero, Andreea
A5 - Tarce, Alexandra Georgiana
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2023
VL - 74
IS - 2
SP - 1
EP - 9
UR - https://doi.org/10.37358/RC.23.2.8565
KW - SARS-CoV-2
KW - COVID-19
KW - gingerols
KW - allicin
KW - shogaol
KW - alliin
KW - molecular docking
ER -

BibTex
@article{RevCh2023P1,
author = {Negru Andrei Paul and Bungau Simona Gabriela and Behl Tapan and Fitero Andreea and Tarce Alexandra Georgiana},
title = {Exploring Potential Therapeutic Agents for the Treatment of COVID-19 via in-silico Methods},
journal = {Revista de Chimie},
volume = {74},
number = {2},
pages = {1-9},
year = {2023},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.23.2.8565},
url = {https://revistadechimie.ro/Articles.asp?ID=8565}
}

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