In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis

Abstract Plants are endowed with a large pool of structurally diverse small molecules known as secondary metabolites. The present study aims to virtually screen these plant secondary metabolites (PSM) for their possible anti-SARS-CoV-2 properties targeting four proteins/ enzymes which govern viral p...

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Autores principales:	Hariprasad Puttaswamy, Hittanahallikoppal Gajendramurthy Gowtham, Monu Dinesh Ojha, Ajay Yadav, Gourav Choudhir, Vasantharaja Raguraman, Bhani Kongkham, Koushalya Selvaraju, Shazia Shareef, Priyanka Gehlot, Faiz Ahamed, Leena Chauhan
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/dec376b8a95049a1b15ab9c2533a59dd
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spelling	oai:doaj.org-article:dec376b8a95049a1b15ab9c2533a59dd2021-12-02T15:09:57ZIn silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis10.1038/s41598-020-77602-02045-2322https://doaj.org/article/dec376b8a95049a1b15ab9c2533a59dd2020-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-77602-0https://doaj.org/toc/2045-2322Abstract Plants are endowed with a large pool of structurally diverse small molecules known as secondary metabolites. The present study aims to virtually screen these plant secondary metabolites (PSM) for their possible anti-SARS-CoV-2 properties targeting four proteins/ enzymes which govern viral pathogenesis. Results of molecular docking with 4,704 ligands against four target proteins, and data analysis revealed a unique pattern of structurally similar PSM interacting with the target proteins. Among the top-ranked PSM which recorded lower binding energy (BE), > 50% were triterpenoids which interacted strongly with viral spike protein—receptor binding domain, > 32% molecules which showed better interaction with the active site of human transmembrane serine protease were belongs to flavonoids and their glycosides, > 16% of flavonol glycosides and > 16% anthocyanidins recorded lower BE against active site of viral main protease and > 13% flavonol glycoside strongly interacted with active site of viral RNA-dependent RNA polymerase. The primary concern about these PSM is their bioavailability. However, several PSM recorded higher bioavailability score and found fulfilling most of the drug-likeness characters as per Lipinski's rule (Coagulin K, Kamalachalcone C, Ginkgetin, Isoginkgetin, 3,3′-Biplumbagin, Chrysophanein, Aromoline, etc.). Natural occurrence, bio-transformation, bioavailability of selected PSM and their interaction with the target site of selected proteins were discussed in detail. Present study provides a platform for researchers to explore the possible use of selected PSM to prevent/ cure the COVID-19 by subjecting them for thorough in vitro and in vivo evaluation for the capabilities to interfering with the process of viral host cell recognition, entry and replication.Hariprasad PuttaswamyHittanahallikoppal Gajendramurthy GowthamMonu Dinesh OjhaAjay YadavGourav ChoudhirVasantharaja RaguramanBhani KongkhamKoushalya SelvarajuShazia ShareefPriyanka GehlotFaiz AhamedLeena ChauhanNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-24 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Hariprasad Puttaswamy Hittanahallikoppal Gajendramurthy Gowtham Monu Dinesh Ojha Ajay Yadav Gourav Choudhir Vasantharaja Raguraman Bhani Kongkham Koushalya Selvaraju Shazia Shareef Priyanka Gehlot Faiz Ahamed Leena Chauhan In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
description	Abstract Plants are endowed with a large pool of structurally diverse small molecules known as secondary metabolites. The present study aims to virtually screen these plant secondary metabolites (PSM) for their possible anti-SARS-CoV-2 properties targeting four proteins/ enzymes which govern viral pathogenesis. Results of molecular docking with 4,704 ligands against four target proteins, and data analysis revealed a unique pattern of structurally similar PSM interacting with the target proteins. Among the top-ranked PSM which recorded lower binding energy (BE), > 50% were triterpenoids which interacted strongly with viral spike protein—receptor binding domain, > 32% molecules which showed better interaction with the active site of human transmembrane serine protease were belongs to flavonoids and their glycosides, > 16% of flavonol glycosides and > 16% anthocyanidins recorded lower BE against active site of viral main protease and > 13% flavonol glycoside strongly interacted with active site of viral RNA-dependent RNA polymerase. The primary concern about these PSM is their bioavailability. However, several PSM recorded higher bioavailability score and found fulfilling most of the drug-likeness characters as per Lipinski's rule (Coagulin K, Kamalachalcone C, Ginkgetin, Isoginkgetin, 3,3′-Biplumbagin, Chrysophanein, Aromoline, etc.). Natural occurrence, bio-transformation, bioavailability of selected PSM and their interaction with the target site of selected proteins were discussed in detail. Present study provides a platform for researchers to explore the possible use of selected PSM to prevent/ cure the COVID-19 by subjecting them for thorough in vitro and in vivo evaluation for the capabilities to interfering with the process of viral host cell recognition, entry and replication.
format	article
author	Hariprasad Puttaswamy Hittanahallikoppal Gajendramurthy Gowtham Monu Dinesh Ojha Ajay Yadav Gourav Choudhir Vasantharaja Raguraman Bhani Kongkham Koushalya Selvaraju Shazia Shareef Priyanka Gehlot Faiz Ahamed Leena Chauhan
author_facet	Hariprasad Puttaswamy Hittanahallikoppal Gajendramurthy Gowtham Monu Dinesh Ojha Ajay Yadav Gourav Choudhir Vasantharaja Raguraman Bhani Kongkham Koushalya Selvaraju Shazia Shareef Priyanka Gehlot Faiz Ahamed Leena Chauhan
author_sort	Hariprasad Puttaswamy
title	In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
title_short	In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
title_full	In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
title_fullStr	In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
title_full_unstemmed	In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis
title_sort	in silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing sars-cov-2 pathogenesis
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/dec376b8a95049a1b15ab9c2533a59dd
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In silico studies evidenced the role of structurally diverse plant secondary metabolites in reducing SARS-CoV-2 pathogenesis

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