Entry-inhibitory role of catechins against SARS-CoV-2 and its UK variant
Mhatre, Susmit ; Gurav, Nitisha LU
; Shah, Mansi
and Patravale, Vandana
(2021)
In Computers in Biology and Medicine
135.
- Abstract
BACKGROUND: The global pandemic caused by a RNA virus capable of infecting humans and animals, has resulted in millions of deaths worldwide. Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infects the lungs, and the gastrointestinal tract to some extent. Rapid structural mutations have increased the virulence and infectivity of the virus drastically. One such mutated strain known as the UK variant has caused many deaths in the United Kingdom.
HYPOTHESIS: Among several indigenous natural ingredients used for prevention and cure of many diseases, the catechins have been reported for their antiviral activity, even against SARS-CoV-2. Characteristic mutations present on the spike protein have presented the newer strain... (More)
BACKGROUND: The global pandemic caused by a RNA virus capable of infecting humans and animals, has resulted in millions of deaths worldwide. Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infects the lungs, and the gastrointestinal tract to some extent. Rapid structural mutations have increased the virulence and infectivity of the virus drastically. One such mutated strain known as the UK variant has caused many deaths in the United Kingdom.
HYPOTHESIS: Among several indigenous natural ingredients used for prevention and cure of many diseases, the catechins have been reported for their antiviral activity, even against SARS-CoV-2. Characteristic mutations present on the spike protein have presented the newer strain its enhanced infectivity. The spike protein helps the virus bind to ACE2 receptor of the host cell and hence is a drug target. Catechins have been reported for their entry-inhibitory activity against several viruses.
METHOD: In this study, we performed molecular docking of different catechins with the wild and mutant variants of the spike protein of SARS-CoV-2. The stability of the best docked complexes was validated using molecular dynamics simulation.
RESULTS: The in-silico studies show that the catechins form favourable interactions with the spike protein and can potentially impair its function. Epigallocatechin gallate (EGCG) showed the best binding among the catechins against both the strains. Both the protein-ligand complexes were stable throughout the simulation time frame.
CONCLUSION: The outcomes should encourage further exploration of the antiviral activity of EGCG against SARS-CoV-2 and its variants.
(Less)
- author
- Mhatre, Susmit
; Gurav, Nitisha
LU
; Shah, Mansi
and Patravale, Vandana
- publishing date
- 2021-08
- type
- Contribution to journal
- publication status
- published
- keywords
- Catechin/pharmacology, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, SARS-CoV-2/drug effects, Spike Glycoprotein, Coronavirus/antagonists & inhibitors
- in
- Computers in Biology and Medicine
- volume
- 135
- article number
- 104560
- publisher
- Elsevier
- external identifiers
-
- scopus:85108100941
- pmid:34147855
- ISSN
- 1879-0534
- DOI
- 10.1016/j.compbiomed.2021.104560
- language
- English
- LU publication?
- no
- additional info
- Copyright © 2021 Elsevier Ltd. All rights reserved.
- id
- 8b3d5d95-c549-44a9-9409-ab5dee996fd8
- date added to LUP
- 2024-11-14 09:55:40
- date last changed
- 2025-05-16 20:04:50
@article{8b3d5d95-c549-44a9-9409-ab5dee996fd8,
abstract = {{<p>BACKGROUND: The global pandemic caused by a RNA virus capable of infecting humans and animals, has resulted in millions of deaths worldwide. Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infects the lungs, and the gastrointestinal tract to some extent. Rapid structural mutations have increased the virulence and infectivity of the virus drastically. One such mutated strain known as the UK variant has caused many deaths in the United Kingdom.</p><p>HYPOTHESIS: Among several indigenous natural ingredients used for prevention and cure of many diseases, the catechins have been reported for their antiviral activity, even against SARS-CoV-2. Characteristic mutations present on the spike protein have presented the newer strain its enhanced infectivity. The spike protein helps the virus bind to ACE2 receptor of the host cell and hence is a drug target. Catechins have been reported for their entry-inhibitory activity against several viruses.</p><p>METHOD: In this study, we performed molecular docking of different catechins with the wild and mutant variants of the spike protein of SARS-CoV-2. The stability of the best docked complexes was validated using molecular dynamics simulation.</p><p>RESULTS: The in-silico studies show that the catechins form favourable interactions with the spike protein and can potentially impair its function. Epigallocatechin gallate (EGCG) showed the best binding among the catechins against both the strains. Both the protein-ligand complexes were stable throughout the simulation time frame.</p><p>CONCLUSION: The outcomes should encourage further exploration of the antiviral activity of EGCG against SARS-CoV-2 and its variants.</p>}},
author = {{Mhatre, Susmit and Gurav, Nitisha and Shah, Mansi and Patravale, Vandana}},
issn = {{1879-0534}},
keywords = {{Catechin/pharmacology; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; SARS-CoV-2/drug effects; Spike Glycoprotein, Coronavirus/antagonists & inhibitors}},
language = {{eng}},
publisher = {{Elsevier}},
series = {{Computers in Biology and Medicine}},
title = {{Entry-inhibitory role of catechins against SARS-CoV-2 and its UK variant}},
url = {{http://dx.doi.org/10.1016/j.compbiomed.2021.104560}},
doi = {{10.1016/j.compbiomed.2021.104560}},
volume = {{135}},
year = {{2021}},
}