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Epigallocatechin-Gallate and Theaflavin-Gallate Interaction in SARS CoV-2 Spike-Protein Central-Channel with Reference to the Hydroxychloroquine Interaction: Bioinformatics and Molecular Docking Study
Maiti, S.; Banerjee, A. Epigallocatechin Gallate and Theaflavin Gallate Interaction in
SARS‐CoV ‐2 Spike‐protein Central Channel with Reference to the Hydroxychloroquine Interaction: Bioinformatics and Molecular Docking Study. Drug Development Research 2020, 82, 86–96, doi:10.1002/ddr.21730.
Maiti, S.; Banerjee, A. Epigallocatechin Gallate and Theaflavin Gallate Interaction in
SARS‐CoV ‐2 Spike‐protein Central Channel with Reference to the Hydroxychloroquine Interaction: Bioinformatics and Molecular Docking Study. Drug Development Research 2020, 82, 86–96, doi:10.1002/ddr.21730.
Maiti, S.; Banerjee, A. Epigallocatechin Gallate and Theaflavin Gallate Interaction in
SARS‐CoV ‐2 Spike‐protein Central Channel with Reference to the Hydroxychloroquine Interaction: Bioinformatics and Molecular Docking Study. Drug Development Research 2020, 82, 86–96, doi:10.1002/ddr.21730.
Maiti, S.; Banerjee, A. Epigallocatechin Gallate and Theaflavin Gallate Interaction in
SARS‐CoV ‐2 Spike‐protein Central Channel with Reference to the Hydroxychloroquine Interaction: Bioinformatics and Molecular Docking Study. Drug Development Research 2020, 82, 86–96, doi:10.1002/ddr.21730.
Abstract
SARS CoV-2 or COVID-19 pandemic global-outbreak created the most unstable situation of human health-economy. Last two decades different parts of the word experienced smaller or bigger outbreak related to human-coronaviruses. The spike-glycoproteins of the COVID-19 (similar to SARS-CoV) attach to the angiotensin-converting-enzyme (ACE-2) and transit over a stabilized open-state for the viral-internalization to the host-cells and propagate with great efficacy. Higher rate of mutability makes this virus unpredictable/less-sensitive to the protein/nucleic-acid based-drugs. In this emergent situation, drug-induced destabilization of spike-binding to RBD could be a good strategy. In the current study we demonstrated by Bioinformatics (CASTp: Computed-Atlas-of-Surface-Topography, PyMol: molecular-visualization) and Molecular docking (PatchDock) experiments that tea flavonoids catechin-products mainly EGCG or other like theaflavin gallate demonstrated higher Atomic Contact Energy (ACE), surface area and more amino-acid interactions than hydroxychloroquine (HCQ) during binding in the central channel of the spike-protein. Moreover, out of three distinct binding-sites (I, II and III) of spike core when HCQ binds only with site III (farthest from the vCoV-RBD of ACE2 contact), EGCG and TG bind all three sites. As because site I and II is in closer contact with open state location and viral-host contact area so these drugs might have significant effects. Taking into account the toxicity/side-effects by CQ/HCQ, present drugs may be important. Our laboratory is working on tea flavonoids and other phytochemicals in the protection from toxicity, DNA/mitochondrial damage, inflammation etc. The present data might be helpful for further analysis of flavonoids in this emergent pandemic situation.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Received:
18 May 2020
Commenter:
Manish Thakur
The commenter has declared there is no conflict of interests.
Comment:
Good article. Studies on inhibition of 3CApro protease is priority to prevent COVID 19.But only my concern is how these tea polyphenols get observed in our body and play vital role as they do invotro.
Commenter: Manish Thakur
The commenter has declared there is no conflict of interests.