Cargando…

In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19

Treatment options for Coronavirus Disease 2019 (COVID-19) remain limited, and the option of repurposing approved drugs with promising medicinal properties is of increasing interest in therapeutic approaches to COVID-19. Using computational approaches, we examined griseofulvin and its derivatives aga...

Descripción completa

Detalles Bibliográficos
Autores principales: Aris, Parisa, Mohamadzadeh, Masoud, Wei, Yulong, Xia, Xuhua
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9267096/
https://www.ncbi.nlm.nih.gov/pubmed/35805893
http://dx.doi.org/10.3390/ijms23136889
_version_ 1784743633493164032
author Aris, Parisa
Mohamadzadeh, Masoud
Wei, Yulong
Xia, Xuhua
author_facet Aris, Parisa
Mohamadzadeh, Masoud
Wei, Yulong
Xia, Xuhua
author_sort Aris, Parisa
collection PubMed
description Treatment options for Coronavirus Disease 2019 (COVID-19) remain limited, and the option of repurposing approved drugs with promising medicinal properties is of increasing interest in therapeutic approaches to COVID-19. Using computational approaches, we examined griseofulvin and its derivatives against four key anti-SARS-CoV-2 targets: main protease, RdRp, spike protein receptor-binding domain (RBD), and human host angiotensin-converting enzyme 2 (ACE2). Molecular docking analysis revealed that griseofulvin (CID 441140) has the highest docking score (–6.8 kcal/mol) with main protease of SARS-CoV-2. Moreover, griseofulvin derivative M9 (CID 144564153) proved the most potent inhibitor with −9.49 kcal/mol, followed by A3 (CID 46844082) with −8.44 kcal/mol against M protease and ACE2, respectively. Additionally, H bond analysis revealed that compound A3 formed the highest number of hydrogen bonds, indicating the strongest inhibitory efficacy against ACE2. Further, molecular dynamics (MD) simulation analysis revealed that griseofulvin and these derivatives are structurally stable. These findings suggest that griseofulvin and its derivatives may be considered when designing future therapeutic options for SARS-CoV-2 infection.
format Online
Article
Text
id pubmed-9267096
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-92670962022-07-09 In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19 Aris, Parisa Mohamadzadeh, Masoud Wei, Yulong Xia, Xuhua Int J Mol Sci Article Treatment options for Coronavirus Disease 2019 (COVID-19) remain limited, and the option of repurposing approved drugs with promising medicinal properties is of increasing interest in therapeutic approaches to COVID-19. Using computational approaches, we examined griseofulvin and its derivatives against four key anti-SARS-CoV-2 targets: main protease, RdRp, spike protein receptor-binding domain (RBD), and human host angiotensin-converting enzyme 2 (ACE2). Molecular docking analysis revealed that griseofulvin (CID 441140) has the highest docking score (–6.8 kcal/mol) with main protease of SARS-CoV-2. Moreover, griseofulvin derivative M9 (CID 144564153) proved the most potent inhibitor with −9.49 kcal/mol, followed by A3 (CID 46844082) with −8.44 kcal/mol against M protease and ACE2, respectively. Additionally, H bond analysis revealed that compound A3 formed the highest number of hydrogen bonds, indicating the strongest inhibitory efficacy against ACE2. Further, molecular dynamics (MD) simulation analysis revealed that griseofulvin and these derivatives are structurally stable. These findings suggest that griseofulvin and its derivatives may be considered when designing future therapeutic options for SARS-CoV-2 infection. MDPI 2022-06-21 /pmc/articles/PMC9267096/ /pubmed/35805893 http://dx.doi.org/10.3390/ijms23136889 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Aris, Parisa
Mohamadzadeh, Masoud
Wei, Yulong
Xia, Xuhua
In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title_full In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title_fullStr In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title_full_unstemmed In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title_short In Silico Molecular Dynamics of Griseofulvin and Its Derivatives Revealed Potential Therapeutic Applications for COVID-19
title_sort in silico molecular dynamics of griseofulvin and its derivatives revealed potential therapeutic applications for covid-19
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9267096/
https://www.ncbi.nlm.nih.gov/pubmed/35805893
http://dx.doi.org/10.3390/ijms23136889
work_keys_str_mv AT arisparisa insilicomoleculardynamicsofgriseofulvinanditsderivativesrevealedpotentialtherapeuticapplicationsforcovid19
AT mohamadzadehmasoud insilicomoleculardynamicsofgriseofulvinanditsderivativesrevealedpotentialtherapeuticapplicationsforcovid19
AT weiyulong insilicomoleculardynamicsofgriseofulvinanditsderivativesrevealedpotentialtherapeuticapplicationsforcovid19
AT xiaxuhua insilicomoleculardynamicsofgriseofulvinanditsderivativesrevealedpotentialtherapeuticapplicationsforcovid19