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In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2
The phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been sh...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Author(s). Published by Elsevier B.V. on behalf of King Saud University.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8915462/ http://dx.doi.org/10.1016/j.jscs.2022.101453 |
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author | Al-Sehemi, Abdullah G. Pannipara, Mehboobali Parulekar, Rishikesh S. Kilbile, Jaydeo T. Choudhari, Prafulla B. Shaikh, Mubarak H. |
author_facet | Al-Sehemi, Abdullah G. Pannipara, Mehboobali Parulekar, Rishikesh S. Kilbile, Jaydeo T. Choudhari, Prafulla B. Shaikh, Mubarak H. |
author_sort | Al-Sehemi, Abdullah G. |
collection | PubMed |
description | The phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been shown to display effective activity against various strains of corona viruses. In this study, we performed molecular docking studies on potential forty seven phytochemicals which are SARS-CoV-1 M(pro) inhibitors to identify potential candidate against the main proteins of SARS-CoV-2. In Silico Molecular docking studies revealed that phytochemicals 16 (Broussoflavan A), 22 (Dieckol), 31 (Hygromycin B), 45 (Sinigrin) and 46 (Theaflavin-3,3′-digallate) exhibited excellent SARS-CoV-2 M(pro) inhibitors. Furthermore, supported by Molecular dynamics (MD) simulation analysis such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg) and H-bond interaction analysis. We expect that our findings will provide designing principles for new corona virus strains and establish important frameworks for the future development of antiviral drugs. |
format | Online Article Text |
id | pubmed-8915462 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | The Author(s). Published by Elsevier B.V. on behalf of King Saud University. |
record_format | MEDLINE/PubMed |
spelling | pubmed-89154622022-03-11 In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 Al-Sehemi, Abdullah G. Pannipara, Mehboobali Parulekar, Rishikesh S. Kilbile, Jaydeo T. Choudhari, Prafulla B. Shaikh, Mubarak H. Journal of Saudi Chemical Society Original Article The phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been shown to display effective activity against various strains of corona viruses. In this study, we performed molecular docking studies on potential forty seven phytochemicals which are SARS-CoV-1 M(pro) inhibitors to identify potential candidate against the main proteins of SARS-CoV-2. In Silico Molecular docking studies revealed that phytochemicals 16 (Broussoflavan A), 22 (Dieckol), 31 (Hygromycin B), 45 (Sinigrin) and 46 (Theaflavin-3,3′-digallate) exhibited excellent SARS-CoV-2 M(pro) inhibitors. Furthermore, supported by Molecular dynamics (MD) simulation analysis such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg) and H-bond interaction analysis. We expect that our findings will provide designing principles for new corona virus strains and establish important frameworks for the future development of antiviral drugs. The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2022-05 2022-03-11 /pmc/articles/PMC8915462/ http://dx.doi.org/10.1016/j.jscs.2022.101453 Text en © 2022 The Author(s) 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 | Original Article Al-Sehemi, Abdullah G. Pannipara, Mehboobali Parulekar, Rishikesh S. Kilbile, Jaydeo T. Choudhari, Prafulla B. Shaikh, Mubarak H. In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title_full | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title_fullStr | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title_full_unstemmed | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title_short | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
title_sort | in silico exploration of binding potentials of anti sars-cov-1 phytochemicals against main protease of sars-cov-2 |
topic | Original Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8915462/ http://dx.doi.org/10.1016/j.jscs.2022.101453 |
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