Matrix metalloproteinase inhibitors identified from Camellia sinensis for COVID-19 prophylaxis: an in silico approach
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RESEARCH ARTICLE
Matrix metalloproteinase inhibitors identified from Camellia sinensis for COVID‑19 prophylaxis: an in silico approach Nikita Kanbarkar1 · Sanjay Mishra1,2 Received: 26 May 2020 / Accepted: 6 September 2020 © Institute of Korean Medicine, Kyung Hee University 2020
Abstract To respond to the public panic, government and private research organizations of every country keep working on the COVID-19 pandemic, even though still there is a lack of more efficacious medicine for the choice of Coronavirus disease treatment. To counteract on this situation several approved drugs including anti-malarial (hydroxychloroquine and chloroquine), and few anti-viral (remdesvir) agents are choice of treatment for COVID-19. However, these agents suffer from certain limitation in their uses and pointed that there is no specific treatment or vaccine available to counter this contagious disease. Hence, there is urgent requirement to find a specific cure for the disease. In this view, there are several ongoing clinical trials of both western and traditional medicines. In present study, phytochemicals from Camellia sinensis were retrieved from the database and identified based on their ability to inhibit matrix metalloproteinase (MMPs) against SARSCoV-2 main protease. Camellia sinensis entails of a massive number of phytochemicals with a good source of polyphenols such as Catechin, Epicatechin, Epigallocatechin and (–)-Epigallocatechin gallate. Molecular docking was performed using the GLIDE docking module of Schrodinger Suite software. The analysis displayed docking score for the five polyphenols i.e. theaflavin (− 8.701), 1-O-caffeoylquinic acid (− 7.795), Genistein (− 7.168), Epigallocatechin 3-gallate (− 6.282) and Ethyl trans-caffeate (− 5.356). Interestingly, theaflavin and Epigallocatechin 3-gallate have not revealed any side effects. These polyphenolic compounds had a strong binding affinity with hydrogen bonds and a good drug-likeness score. Therefore, Camellia sinensis could be the beneficial option in the prophylaxis of the COVID-19 outbreak. Keywords Camellia sinensis · COVID-19 · In silico · Matrix metalloproteinase · Polyphenols Abbreviations ADMET Absorption, distribution, metabolism, excretion and toxicity ChEBI Chemical entities of biological interest ECM Extracellular matrix KEGG Kyoto encyclopedia of genes and genomes MMPs Matrix metalloprotease MERS Cov—middle east respiratory syndrome coronavirus
* Sanjay Mishra [email protected]; [email protected] 1
KAHER’s Dr. Prabhakar Kore Basic Science Research Center, III Floor, V. K. Institute of Dental Sciences, KLE Academy of Higher Education and Research (KLE University), Nehru Nagar, Belagavi 590010, Karnataka, India
KLE College of Pharmacy, Belagavi Campus, KLE Academy of Higher Education and Research, Nehru Nagar, Belagavi, Karnataka 590010, India
2
PCIDB Phytochemical Interactions DB PDB Protein data bank RCSB Research collaboratory for structural bioinformatics RNA Ribonucleic acid SARS-Cov Severe acute respiratory syndr
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