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Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies.
Sci Rep. 2021 01 21; 11(1):2043.SR

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.

Authors+Show Affiliations

Centre of Excellence in Integrated Omics and Computational Biology, Utkal University, Bhubaneswar, 751004, Odisha, India.Post Graduate Department of Biotechnology, Utkal University, Bhubaneswar, 751004, Odisha, India.Post Graduate Department of Biotechnology, Utkal University, Bhubaneswar, 751004, Odisha, India.Post Graduate Department of Biotechnology, Utkal University, Bhubaneswar, 751004, Odisha, India.Centre of Excellence in Integrated Omics and Computational Biology, Utkal University, Bhubaneswar, 751004, Odisha, India. jdandapat.nou@gmail.com. Post Graduate Department of Biotechnology, Utkal University, Bhubaneswar, 751004, Odisha, India. jdandapat.nou@gmail.com.

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

33479401

Citation

Jena, Atala B., et al. "Catechin and Curcumin Interact With S Protein of SARS-CoV2 and ACE2 of Human Cell Membrane: Insights From Computational Studies." Scientific Reports, vol. 11, no. 1, 2021, p. 2043.
Jena AB, Kanungo N, Nayak V, et al. Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies. Sci Rep. 2021;11(1):2043.
Jena, A. B., Kanungo, N., Nayak, V., Chainy, G. B. N., & Dandapat, J. (2021). Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies. Scientific Reports, 11(1), 2043. https://doi.org/10.1038/s41598-021-81462-7
Jena AB, et al. Catechin and Curcumin Interact With S Protein of SARS-CoV2 and ACE2 of Human Cell Membrane: Insights From Computational Studies. Sci Rep. 2021 01 21;11(1):2043. PubMed PMID: 33479401.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Catechin and curcumin interact with S protein of SARS-CoV2 and ACE2 of human cell membrane: insights from computational studies. AU - Jena,Atala B, AU - Kanungo,Namrata, AU - Nayak,Vinayak, AU - Chainy,G B N, AU - Dandapat,Jagneshwar, Y1 - 2021/01/21/ PY - 2020/03/24/received PY - 2020/12/17/accepted PY - 2021/1/22/entrez PY - 2021/1/23/pubmed PY - 2021/2/17/medline SP - 2043 EP - 2043 JF - Scientific reports JO - Sci Rep VL - 11 IS - 1 N2 - 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. SN - 2045-2322 UR - https://www.unboundmedicine.com/medline/citation/33479401/Catechin_and_curcumin_interact_with_S_protein_of_SARS_CoV2_and_ACE2_of_human_cell_membrane:_insights_from_computational_studies_ L2 - https://doi.org/10.1038/s41598-021-81462-7 DB - PRIME DP - Unbound Medicine ER -