Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies

Abstract The recent outbreak of the coronavirus (SARS-CoV2) is an unprecedented threat to human health and society across the globe. In this context, development of suitable interventions is the need of the hour. The viral spike protein (S Protein) and the cognate host cell receptor ACE2 can be cons...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Atala B. Jena, Namrata Kanungo, Vinayak Nayak, G. B. N. Chainy, Jagneshwar Dandapat
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/727a3c998c5f4c2f94a9f2a60e0b84f2
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:727a3c998c5f4c2f94a9f2a60e0b84f2
record_format	dspace
spelling	oai:doaj.org-article:727a3c998c5f4c2f94a9f2a60e0b84f22021-12-02T15:23:28ZCatechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies10.1038/s41598-021-81462-72045-2322https://doaj.org/article/727a3c998c5f4c2f94a9f2a60e0b84f22021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81462-7https://doaj.org/toc/2045-2322Abstract The recent outbreak of the coronavirus (SARS-CoV2) is an unprecedented threat to human health and society across the globe. In this context, development of suitable interventions is the need of the hour. The viral spike protein (S Protein) and the cognate host cell receptor ACE2 can be considered as effective and appropriate targets for interventions. It is evident from the present computational study, that catechin and curcumin, not only exhibit strong binding affinity to viral S Protein and host receptor ACE2 but also to their complex (receptor-binding domain (RBD) of the spike protein of SARS-CoV2 and ACE2; RBD/ACE2-complex). The binding affinity values of catechin and curcumin for the S protein, ACE2 and RBD/ACE2-complex are − 10.5 and − 7.9 kcal/mol; − 8.9 and − 7.8 kcal/mol; and − 9.1 and − 7.6 kcal/mol, respectively. Curcumin directly binds to the receptor binding domain (RBD) of viral S Protein. Molecular simulation study over a period of 100 ns further substantiates that such interaction within RBD site of S Protein occurs during 40–100 ns out of 100 ns simulation trajectory. Contrary to this, catechin binds with amino acid residues present near the RBD site of S Protein and causes fluctuation in the amino acid residues of the RBD and its near proximity. Both catechin and curcumin bind the interface of ‘RBD/ACE2-complex’ and intervene in causing fluctuation of the alpha helices and beta-strands of the protein complex. Protein–protein interaction studies in presence of curcumin or catechin also corroborate the above findings suggesting the efficacy of these two polyphenols in hindering the formation of S Protein-ACE2 complex. In conclusion, this computational study for the first time predicts the possibility of above two polyphenols for therapeutic strategy against SARS-CoV2.Atala B. JenaNamrata KanungoVinayak NayakG. B. N. ChainyJagneshwar DandapatNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Atala B. Jena Namrata Kanungo Vinayak Nayak G. B. N. Chainy Jagneshwar Dandapat Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
description	Abstract The recent outbreak of the coronavirus (SARS-CoV2) is an unprecedented threat to human health and society across the globe. In this context, development of suitable interventions is the need of the hour. The viral spike protein (S Protein) and the cognate host cell receptor ACE2 can be considered as effective and appropriate targets for interventions. It is evident from the present computational study, that catechin and curcumin, not only exhibit strong binding affinity to viral S Protein and host receptor ACE2 but also to their complex (receptor-binding domain (RBD) of the spike protein of SARS-CoV2 and ACE2; RBD/ACE2-complex). The binding affinity values of catechin and curcumin for the S protein, ACE2 and RBD/ACE2-complex are − 10.5 and − 7.9 kcal/mol; − 8.9 and − 7.8 kcal/mol; and − 9.1 and − 7.6 kcal/mol, respectively. Curcumin directly binds to the receptor binding domain (RBD) of viral S Protein. Molecular simulation study over a period of 100 ns further substantiates that such interaction within RBD site of S Protein occurs during 40–100 ns out of 100 ns simulation trajectory. Contrary to this, catechin binds with amino acid residues present near the RBD site of S Protein and causes fluctuation in the amino acid residues of the RBD and its near proximity. Both catechin and curcumin bind the interface of ‘RBD/ACE2-complex’ and intervene in causing fluctuation of the alpha helices and beta-strands of the protein complex. Protein–protein interaction studies in presence of curcumin or catechin also corroborate the above findings suggesting the efficacy of these two polyphenols in hindering the formation of S Protein-ACE2 complex. In conclusion, this computational study for the first time predicts the possibility of above two polyphenols for therapeutic strategy against SARS-CoV2.
format	article
author	Atala B. Jena Namrata Kanungo Vinayak Nayak G. B. N. Chainy Jagneshwar Dandapat
author_facet	Atala B. Jena Namrata Kanungo Vinayak Nayak G. B. N. Chainy Jagneshwar Dandapat
author_sort	Atala B. Jena
title	Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
title_short	Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
title_full	Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
title_fullStr	Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
title_full_unstemmed	Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies
title_sort	catechin and curcumin interact with s protein of sars-cov2 and ace2 of human cell membrane: insights from computational studies
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/727a3c998c5f4c2f94a9f2a60e0b84f2
work_keys_str_mv	AT atalabjena catechinandcurcumininteractwithsproteinofsarscov2andace2ofhumancellmembraneinsightsfromcomputationalstudies AT namratakanungo catechinandcurcumininteractwithsproteinofsarscov2andace2ofhumancellmembraneinsightsfromcomputationalstudies AT vinayaknayak catechinandcurcumininteractwithsproteinofsarscov2andace2ofhumancellmembraneinsightsfromcomputationalstudies AT gbnchainy catechinandcurcumininteractwithsproteinofsarscov2andace2ofhumancellmembraneinsightsfromcomputationalstudies AT jagneshwardandapat catechinandcurcumininteractwithsproteinofsarscov2andace2ofhumancellmembraneinsightsfromcomputationalstudies
_version_	1718387271227408384

Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies

Ejemplares similares