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In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2

In the present situation, COVID-19 has become the global health concern due to its high contagious nature. It initially appeared in December 2019 in Wuhan, China and now affected more than 190 countries. As of now preventive measures are the sole solution to stop this disease for further transmissio...

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Detalles Bibliográficos
Autores principales: Garg, Saksham, Roy, Arpita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7649659/
https://www.ncbi.nlm.nih.gov/pubmed/33181114
http://dx.doi.org/10.1016/j.cbi.2020.109309
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author Garg, Saksham
Roy, Arpita
author_facet Garg, Saksham
Roy, Arpita
author_sort Garg, Saksham
collection PubMed
description In the present situation, COVID-19 has become the global health concern due to its high contagious nature. It initially appeared in December 2019 in Wuhan, China and now affected more than 190 countries. As of now preventive measures are the sole solution to stop this disease for further transmission from person to person transmissions as there is no effective treatment or vaccine available to date. Research and development of new molecule is a laborious process; therefore, drug repurposing can be an alternative solution that involves the identification of potential compounds from the already available data. Alkaloids are potential source of therapeutic agents which might be able to treat novel COVID-19. Therefore, in the present study, twenty potential alkaloid molecules that possess antiviral activity against different viral diseases have taken into consideration and scrutinized using Lipinski's rule. Then out of twenty compounds seventeen were further selected for docking study. Docking study was performed using Autodock software and the best four molecule which provides maximum negative binding energy was selected for further analysis. Two alkaloids namely thalimonine and sophaline D showed potential activity to inhibit the M(pro) but to confirm the claim further in-vitro studies are required.
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spelling pubmed-76496592020-11-09 In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2 Garg, Saksham Roy, Arpita Chem Biol Interact Article In the present situation, COVID-19 has become the global health concern due to its high contagious nature. It initially appeared in December 2019 in Wuhan, China and now affected more than 190 countries. As of now preventive measures are the sole solution to stop this disease for further transmission from person to person transmissions as there is no effective treatment or vaccine available to date. Research and development of new molecule is a laborious process; therefore, drug repurposing can be an alternative solution that involves the identification of potential compounds from the already available data. Alkaloids are potential source of therapeutic agents which might be able to treat novel COVID-19. Therefore, in the present study, twenty potential alkaloid molecules that possess antiviral activity against different viral diseases have taken into consideration and scrutinized using Lipinski's rule. Then out of twenty compounds seventeen were further selected for docking study. Docking study was performed using Autodock software and the best four molecule which provides maximum negative binding energy was selected for further analysis. Two alkaloids namely thalimonine and sophaline D showed potential activity to inhibit the M(pro) but to confirm the claim further in-vitro studies are required. Elsevier B.V. 2020-12-01 2020-11-09 /pmc/articles/PMC7649659/ /pubmed/33181114 http://dx.doi.org/10.1016/j.cbi.2020.109309 Text en © 2020 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 Article
Garg, Saksham
Roy, Arpita
In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title_full In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title_fullStr In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title_full_unstemmed In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title_short In silico analysis of selected alkaloids against main protease (M(pro)) of SARS-CoV-2
title_sort in silico analysis of selected alkaloids against main protease (m(pro)) of sars-cov-2
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7649659/
https://www.ncbi.nlm.nih.gov/pubmed/33181114
http://dx.doi.org/10.1016/j.cbi.2020.109309
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