Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations

Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-C...

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Autores principales: Rasool, Nouman, Yasmin, Farkhanda, Sahai, Shalini, Hussain, Waqar, Inam, Hadiqa, Arshad, Arooj
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7936854/
https://www.ncbi.nlm.nih.gov/pubmed/33716307
http://dx.doi.org/10.1016/j.cplett.2021.138463
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author Rasool, Nouman
Yasmin, Farkhanda
Sahai, Shalini
Hussain, Waqar
Inam, Hadiqa
Arshad, Arooj
author_facet Rasool, Nouman
Yasmin, Farkhanda
Sahai, Shalini
Hussain, Waqar
Inam, Hadiqa
Arshad, Arooj
author_sort Rasool, Nouman
collection PubMed
description Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase). Based on the analysis; 4 compounds were discovered to have efficacious and remarkable results against the proteins of the interest. Primarily, results obtained through this study not only allude these compounds as potential inhibitors but also pave the way for in vivo and in vitro validation of these compounds.
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spelling pubmed-79368542021-03-08 Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations Rasool, Nouman Yasmin, Farkhanda Sahai, Shalini Hussain, Waqar Inam, Hadiqa Arshad, Arooj Chem Phys Lett Research Paper Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase). Based on the analysis; 4 compounds were discovered to have efficacious and remarkable results against the proteins of the interest. Primarily, results obtained through this study not only allude these compounds as potential inhibitors but also pave the way for in vivo and in vitro validation of these compounds. Elsevier B.V. 2021-05-16 2021-03-06 /pmc/articles/PMC7936854/ /pubmed/33716307 http://dx.doi.org/10.1016/j.cplett.2021.138463 Text en © 2021 Elsevier B.V. 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 Research Paper
Rasool, Nouman
Yasmin, Farkhanda
Sahai, Shalini
Hussain, Waqar
Inam, Hadiqa
Arshad, Arooj
Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title_full Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title_fullStr Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title_full_unstemmed Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title_short Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
title_sort biological perspective of thiazolide derivatives against mpro and mtase of sars-cov-2: molecular docking, dft and md simulation investigations
topic Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7936854/
https://www.ncbi.nlm.nih.gov/pubmed/33716307
http://dx.doi.org/10.1016/j.cplett.2021.138463
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