{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T03:32:54Z","timestamp":1777087974288,"version":"3.51.4"},"reference-count":86,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2020,12,31]],"date-time":"2020-12-31T00:00:00Z","timestamp":1609372800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["YSS\/2015\/000228\/LS"],"award-info":[{"award-number":["YSS\/2015\/000228\/LS"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001321","name":"National Research Foundation","doi-asserted-by":"publisher","award":["2019R1F1A1057386"],"award-info":[{"award-number":["2019R1F1A1057386"]}],"id":[{"id":"10.13039\/501100001321","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001321","name":"National Research Foundation","doi-asserted-by":"publisher","award":["2019H1D3A2A02102142"],"award-info":[{"award-number":["2019H1D3A2A02102142"]}],"id":[{"id":"10.13039\/501100001321","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2021,3,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>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\u2013host 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 (\u0394Gbind) in the range of \u22125.09\u00a0kcal\/mol (CTSL) to \u221226.09\u00a0kcal\/mol (NSP6). At the binding pocket, catechin is majorly stabilized by the hydrophobic interactions, displays \u0394EvdW values: \u22127.59 to \u221237.39\u00a0kcal\/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.<\/jats:p>","DOI":"10.1093\/bib\/bbaa378","type":"journal-article","created":{"date-parts":[[2020,11,28]],"date-time":"2020-11-28T07:10:18Z","timestamp":1606547418000},"page":"1346-1360","source":"Crossref","is-referenced-by-count":91,"title":["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"],"prefix":"10.1093","volume":"22","author":[{"given":"Chandra Bhushan","family":"Mishra","sequence":"first","affiliation":[{"name":"College of Pharmacy, Sookmyung Women\u2019s University, Seoul, South Korea"}]},{"given":"Preeti","family":"Pandey","sequence":"additional","affiliation":[{"name":"Department of Chemistry & Biochemistry, University of Oklahoma, OK, USA"}]},{"given":"Ravi Datta","family":"Sharma","sequence":"additional","affiliation":[{"name":"Amity Institute of Technology, Amity University, Haryana"}]},{"given":"Md Zubbair","family":"Malik","sequence":"additional","affiliation":[{"name":"School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi, India"}]},{"given":"Raj Kumar","family":"Mongre","sequence":"additional","affiliation":[{"name":"College of Pharmacy, Sookmyung Women\u2019s University, Seoul, South Korea"}]},{"given":"Andrew M","family":"Lynn","sequence":"additional","affiliation":[{"name":"School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India"}]},{"given":"Rajendra","family":"Prasad","sequence":"additional","affiliation":[{"name":"Amity Institute of Biotechnology and is the dean of Faculty of Science Engineering and Technology, Amity University Haryana, Haryana 122413, India"}]},{"given":"Raok","family":"Jeon","sequence":"additional","affiliation":[{"name":"College of Pharmacy, Sookmyung Women\u2019s University, Seoul, South Korea"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4821-1654","authenticated-orcid":false,"given":"Amresh","family":"Prakash","sequence":"additional","affiliation":[{"name":"Amity Institute of Integrative Sciences and Health, Amity Institute of Integrative Sciences and Health, Amity University, Haryana"}]}],"member":"286","published-online":{"date-parts":[[2020,12,31]]},"reference":[{"key":"2021032314362373800_ref1","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1056\/NEJMoa2001017","article-title":"A novel coronavirus from patients with pneumonia in China, 2019","volume":"382","author":"Zhu","year":"2020","journal-title":"N Engl J Med"},{"key":"2021032314362373800_ref2","doi-asserted-by":"crossref","first-page":"536","DOI":"10.1038\/s41564-020-0695-z","article-title":"The species severe acute respiratory 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