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Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach.
Mishra, Chandra Bhushan; Pandey, Preeti; Sharma, Ravi Datta; Malik, Md Zubbair; Mongre, Raj Kumar; Lynn, Andrew M; Prasad, Rajendra; Jeon, Raok; Prakash, Amresh.
  • Mishra CB; College of Pharmacy, Sookmyung Women's University, Seoul, South Korea.
  • Pandey P; Department of Chemistry & Biochemistry, University of Oklahoma, OK, USA.
  • Sharma RD; Amity Institute of Technology, Amity University, Haryana.
  • Malik MZ; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India.
  • Mongre RK; College of Pharmacy, Sookmyung Women's University, Seoul, South Korea.
  • Lynn AM; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
  • Prasad R; Amity Institute of Biotechnology and is the dean of Faculty of Science Engineering and Technology, Amity University Haryana, Haryana 122413, India.
  • Jeon R; College of Pharmacy, Sookmyung Women's University, Seoul, South Korea.
  • Prakash A; Amity Institute of Integrative Sciences and Health, Amity Institute of Integrative Sciences and Health, Amity University, Haryana.
Brief Bioinform ; 22(2): 1346-1360, 2021 03 22.
Article in English | MEDLINE | ID: covidwho-1343647
ABSTRACT
The global pandemic crisis, coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of people across the world. Development and testing of anti-SARS-CoV-2 drugs or vaccines have not turned to be realistic within the timeframe needed to combat this pandemic. Here, we report a comprehensive computational approach to identify the multi-targeted drug molecules against the SARS-CoV-2 proteins, whichare crucially involved in the viral-host interaction, replication of the virus inside the host, disease progression and transmission of coronavirus infection. Virtual screening of 75 FDA-approved potential antiviral drugs against the target proteins, spike (S) glycoprotein, human angiotensin-converting enzyme 2 (hACE2), 3-chymotrypsin-like cysteine protease (3CLpro), cathepsin L (CTSL), nucleocapsid protein, RNA-dependent RNA polymerase (RdRp) and non-structural protein 6 (NSP6), resulted in the selection of seven drugs which preferentially bind to the target proteins. Further, the molecular interactions determined by molecular dynamics simulation revealed that among the 75 drug molecules, catechin can effectively bind to 3CLpro, CTSL, RBD of S protein, NSP6 and nucleocapsid protein. It is more conveniently involved in key molecular interactions, showing binding free energy (ΔGbind) in the range of -5.09 kcal/mol (CTSL) to -26.09 kcal/mol (NSP6). At the binding pocket, catechin is majorly stabilized by the hydrophobic interactions, displays ΔEvdW values -7.59 to -37.39 kcal/mol. Thus, the structural insights of better binding affinity and favorable molecular interaction of catechin toward multiple target proteins signify that catechin can be potentially explored as a multi-targeted agent against COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Catechin / Polyphenols / SARS-CoV-2 / COVID-19 Drug Treatment Topics: Vaccines Limits: Humans Language: English Journal: Brief Bioinform Journal subject: Biology / Medical Informatics Year: 2021 Document Type: Article Affiliation country: Bib

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Catechin / Polyphenols / SARS-CoV-2 / COVID-19 Drug Treatment Topics: Vaccines Limits: Humans Language: English Journal: Brief Bioinform Journal subject: Biology / Medical Informatics Year: 2021 Document Type: Article Affiliation country: Bib