Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study

Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed th...

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Autores principales: Reza, Rahimasoom, Dutta, Tanmoy, Baildya, Nabajyoti, Ghosh, Narendra Nath, Khan, Abdul Ashik, Das, Rajesh Kumar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9174081/
https://www.ncbi.nlm.nih.gov/pubmed/35690231
http://dx.doi.org/10.1016/j.micpath.2022.105615
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author Reza, Rahimasoom
Dutta, Tanmoy
Baildya, Nabajyoti
Ghosh, Narendra Nath
Khan, Abdul Ashik
Das, Rajesh Kumar
author_facet Reza, Rahimasoom
Dutta, Tanmoy
Baildya, Nabajyoti
Ghosh, Narendra Nath
Khan, Abdul Ashik
Das, Rajesh Kumar
author_sort Reza, Rahimasoom
collection PubMed
description Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2. Molecular Dynamics (MD) simulation and the analysis of RMSD, RMSF, and binding energy confirmed the abrupt conformational changes of the proteins due to the presence of this drug. These findings provide an opportunity for doing advanced experimental research to evaluate the potential drug to combat COVID-19.
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spelling pubmed-91740812022-06-08 Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study Reza, Rahimasoom Dutta, Tanmoy Baildya, Nabajyoti Ghosh, Narendra Nath Khan, Abdul Ashik Das, Rajesh Kumar Microb Pathog Article Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2. Molecular Dynamics (MD) simulation and the analysis of RMSD, RMSF, and binding energy confirmed the abrupt conformational changes of the proteins due to the presence of this drug. These findings provide an opportunity for doing advanced experimental research to evaluate the potential drug to combat COVID-19. Elsevier Ltd. 2022-08 2022-06-08 /pmc/articles/PMC9174081/ /pubmed/35690231 http://dx.doi.org/10.1016/j.micpath.2022.105615 Text en © 2022 Elsevier Ltd. All rights reserved. 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
Reza, Rahimasoom
Dutta, Tanmoy
Baildya, Nabajyoti
Ghosh, Narendra Nath
Khan, Abdul Ashik
Das, Rajesh Kumar
Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title_full Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title_fullStr Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title_full_unstemmed Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title_short Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study
title_sort repurposing of anti-lung cancer drugs as multi-target inhibitors of sars-cov-2 proteins: an insight from molecular docking and md-simulation study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9174081/
https://www.ncbi.nlm.nih.gov/pubmed/35690231
http://dx.doi.org/10.1016/j.micpath.2022.105615
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