Analysis of Conocurvone, Ganoderic acid A and Oleuropein molecules against the main protease molecule of COVID-19 by
Antiviral COVID-19
Conocurvone
Ganoderic acid A
In silico study
Molecular dynamics simulation
Oleuropein
Journal
Engineering analysis with boundary elements
ISSN: 0955-7997
Titre abrégé: Eng Anal Bound Elem
Pays: England
ID NLM: 101462251
Informations de publication
Date de publication:
May 2023
May 2023
Historique:
received:
25
12
2022
revised:
21
02
2023
accepted:
23
02
2023
entrez:
6
3
2023
pubmed:
7
3
2023
medline:
7
3
2023
Statut:
ppublish
Résumé
Traditional medicines against COVID-19 have taken important outbreaks evidenced by multiple cases, controlled clinical research, and randomized clinical trials. Furthermore, the design and chemical synthesis of protease inhibitors, one of the latest therapeutic approaches for virus infection, is to search for enzyme inhibitors in herbal compounds to achieve a minimal amount of side-effect medications. Hence, the present study aimed to screen some naturally derived biomolecules with anti-microbial properties (anti-HIV, antimalarial, and anti-SARS) against COVID-19 by targeting coronavirus main protease via molecular docking and simulations. Docking was performed using SwissDock and Autodock4, while molecular dynamics simulations were performed by the GROMACS-2019 version. The results showed that Oleuropein, Ganoderic acid A, and conocurvone exhibit inhibitory actions against the new COVID-19 proteases. These molecules may disrupt the infection process since they were demonstrated to bind at the coronavirus major protease's active site, affording them potential leads for further research against COVID-19.
Identifiants
pubmed: 36875283
doi: 10.1016/j.enganabound.2023.02.043
pii: S0955-7997(23)00100-5
pmc: PMC9968613
doi:
Types de publication
Journal Article
Langues
eng
Pagination
583-598Informations de copyright
© 2023 Elsevier Ltd. All rights reserved.
Déclaration de conflit d'intérêts
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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