Cargando…
Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins
The challenges posed by COVID-19's emergence have led to a search for its therapies. There is no cure for COVID-19 infection yet, but there is significant progress in vaccine formulation for prophylaxis and drug development (such as Paxlovid) for high-risk patients. As a contribution to the ong...
Autores principales: | , , , , , , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Authors. Published by Elsevier Ltd.
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10030444/ https://www.ncbi.nlm.nih.gov/pubmed/36974159 http://dx.doi.org/10.1016/j.imu.2023.101230 |
_version_ | 1784910375027736576 |
---|---|
author | Ibeh, Raymond C. Ikechukwu, Gavin C. Ukweni, Chinonyerem J. Omekara, Israel C. Ezirim, Amanda U. Ujowundu, Favour N. Eziefuna, Ebere O. Iheme, Callistus I. Oyedemi, Sunday O. Kumalo, Hezekiel M. Ndagi, Umar Lawal, Monsurat M. |
author_facet | Ibeh, Raymond C. Ikechukwu, Gavin C. Ukweni, Chinonyerem J. Omekara, Israel C. Ezirim, Amanda U. Ujowundu, Favour N. Eziefuna, Ebere O. Iheme, Callistus I. Oyedemi, Sunday O. Kumalo, Hezekiel M. Ndagi, Umar Lawal, Monsurat M. |
author_sort | Ibeh, Raymond C. |
collection | PubMed |
description | The challenges posed by COVID-19's emergence have led to a search for its therapies. There is no cure for COVID-19 infection yet, but there is significant progress in vaccine formulation for prophylaxis and drug development (such as Paxlovid) for high-risk patients. As a contribution to the ongoing quest for solutions, this study shows potent phytocompounds identification as inhibitors of SARS-CoV-2 targets using in silico methods. We used virtual screening, molecular docking, and molecular dynamics (MD) simulations to investigate the interaction of some phytochemicals with 3CLpro, ACE2, and PLpro proteins crucial to the SARS-CoV-2 viral cycle. The predicted docking scores range from −5.5 to −9.4 kcal/mol, denoting appreciable binding of these compounds to the SARS-CoV-2 proteins and presenting a multitarget inhibition for COVID-19. Some phytocompounds interact favorably at non-active sites of the enzymes. For instance, MD simulation shows that an identified site on PLpro is stable and likely an allosteric region for inhibitor binding and modulation. These phytocompounds could be developed into effective therapy against COVID-19 and probed as potential multitarget-directed ligands and drug candidates against the SARS-CoV-2 virus. The study unveils drug repurposing, selectivity, allosteric site targeting, and multitarget-directed ligand in one piece. These concepts are three distinct approaches in the drug design and discovery pipeline. |
format | Online Article Text |
id | pubmed-10030444 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Authors. Published by Elsevier Ltd. |
record_format | MEDLINE/PubMed |
spelling | pubmed-100304442023-03-22 Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins Ibeh, Raymond C. Ikechukwu, Gavin C. Ukweni, Chinonyerem J. Omekara, Israel C. Ezirim, Amanda U. Ujowundu, Favour N. Eziefuna, Ebere O. Iheme, Callistus I. Oyedemi, Sunday O. Kumalo, Hezekiel M. Ndagi, Umar Lawal, Monsurat M. Inform Med Unlocked Article The challenges posed by COVID-19's emergence have led to a search for its therapies. There is no cure for COVID-19 infection yet, but there is significant progress in vaccine formulation for prophylaxis and drug development (such as Paxlovid) for high-risk patients. As a contribution to the ongoing quest for solutions, this study shows potent phytocompounds identification as inhibitors of SARS-CoV-2 targets using in silico methods. We used virtual screening, molecular docking, and molecular dynamics (MD) simulations to investigate the interaction of some phytochemicals with 3CLpro, ACE2, and PLpro proteins crucial to the SARS-CoV-2 viral cycle. The predicted docking scores range from −5.5 to −9.4 kcal/mol, denoting appreciable binding of these compounds to the SARS-CoV-2 proteins and presenting a multitarget inhibition for COVID-19. Some phytocompounds interact favorably at non-active sites of the enzymes. For instance, MD simulation shows that an identified site on PLpro is stable and likely an allosteric region for inhibitor binding and modulation. These phytocompounds could be developed into effective therapy against COVID-19 and probed as potential multitarget-directed ligands and drug candidates against the SARS-CoV-2 virus. The study unveils drug repurposing, selectivity, allosteric site targeting, and multitarget-directed ligand in one piece. These concepts are three distinct approaches in the drug design and discovery pipeline. The Authors. Published by Elsevier Ltd. 2023 2023-03-22 /pmc/articles/PMC10030444/ /pubmed/36974159 http://dx.doi.org/10.1016/j.imu.2023.101230 Text en © 2023 The Authors Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active. |
spellingShingle | Article Ibeh, Raymond C. Ikechukwu, Gavin C. Ukweni, Chinonyerem J. Omekara, Israel C. Ezirim, Amanda U. Ujowundu, Favour N. Eziefuna, Ebere O. Iheme, Callistus I. Oyedemi, Sunday O. Kumalo, Hezekiel M. Ndagi, Umar Lawal, Monsurat M. Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title | Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title_full | Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title_fullStr | Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title_full_unstemmed | Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title_short | Computational studies of potential antiviral compounds from some selected Nigerian medicinal plants against SARS-CoV-2 proteins |
title_sort | computational studies of potential antiviral compounds from some selected nigerian medicinal plants against sars-cov-2 proteins |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10030444/ https://www.ncbi.nlm.nih.gov/pubmed/36974159 http://dx.doi.org/10.1016/j.imu.2023.101230 |
work_keys_str_mv | AT ibehraymondc computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ikechukwugavinc computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ukwenichinonyeremj computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT omekaraisraelc computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ezirimamandau computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ujowundufavourn computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT eziefunaebereo computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ihemecallistusi computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT oyedemisundayo computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT kumalohezekielm computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT ndagiumar computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins AT lawalmonsuratm computationalstudiesofpotentialantiviralcompoundsfromsomeselectednigerianmedicinalplantsagainstsarscov2proteins |