{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T06:15:15Z","timestamp":1792736115872,"version":"4.5.0"},"reference-count":52,"publisher":"Informa UK Limited","issue":"17","content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2022,11,22]]},"DOI":"10.1080\/07391102.2021.1904003","type":"journal-article","created":{"date-parts":[[2021,3,25]],"date-time":"2021-03-25T10:32:25Z","timestamp":1616668345000},"page":"7852-7867","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":15,"title":["Isatin-based virtual high throughput screening, molecular docking, DFT, QM\/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease"],"prefix":"10.1080","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1532-7762","authenticated-orcid":false,"given":"Venkatramanan","family":"Varadharajan","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gokulakrishnan Sivasundari","family":"Arumugam","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sethupathi","family":"Shanmugam","sequence":"additional","affiliation":[{"name":"Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"301","published-online":{"date-parts":[[2021,3,25]]},"reference":[{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.1021\/jp709730b"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1016\/j.dsx.2020.04.020"},{"key":"CIT0004","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23040813"},{"key":"CIT0005","doi-asserted-by":"publisher","DOI":"10.1016\/j.tiv.2018.10.004"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"CIT0007","first-page":"1","author":"Bhardwaj V. K.","year":"2020","journal-title":"Journal of Biomolecular Structure and Dynamics, Just-Accepted"},{"key":"CIT0008","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.25681"},{"key":"CIT0009","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.04.027"},{"key":"CIT0010","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"CIT0011","first-page":"1","author":"Das S.","year":"2020","journal-title":"Journal of Biomolecular Structure and Dynamics, Just-Accepted"},{"key":"CIT0012","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"CIT0013","doi-asserted-by":"publisher","DOI":"10.1039\/C5RA08609D"},{"key":"CIT0014","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.0c00521"},{"key":"CIT0015","first-page":"1","author":"Havranek B.","year":"2020","journal-title":"Journal of Biomolecular Structure and Dynamics"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"CIT0017","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"CIT0018","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2020.117627"},{"key":"CIT0020","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2010.09.016"},{"key":"CIT0021","first-page":"1","author":"Kumar A.","year":"2020","journal-title":"Journal of Biomolecular Structure and Dynamics,"},{"key":"CIT0022","doi-asserted-by":"publisher","DOI":"10.1021\/ci500020m"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2013.11.028"},{"key":"CIT0024","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2015.1123190"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)30628-0"},{"key":"CIT0026","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1768151"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"CIT0028","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1752802"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"issue":"3","key":"CIT0030","first-page":"258","volume":"5","author":"Padron J. A.","year":"2002","journal-title":"Journal of Pharmaceutical Sciences"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1016\/S1734-1140(13)71007-7"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1757510"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1007\/s40203-018-0041-9"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2020.106425"},{"key":"CIT0035","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107547"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.1016\/j.jaut.2020.102433"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1007\/978-94-017-9257-8_7"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.4103\/0250-474X.40339"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.06.008"},{"key":"CIT0040","doi-asserted-by":"publisher","DOI":"10.1021\/cr300135y"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00150"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbp023"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2015.01.009"},{"issue":"2","key":"CIT0044","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"Trott O.","year":"2010","journal-title":"Journal of Computational Chemistry"},{"key":"CIT0045","author":"Ul Qamar M. T.","year":"2020","journal-title":"Journal of Pharmaceutical Analysis, 10(4), 313-319"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.2807\/1560-7917.ES.2020.25.3.2000044"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.1016\/S2213-2600(20)30076-X"},{"key":"CIT0049","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btr331"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"CIT0051","doi-asserted-by":"publisher","DOI":"10.1021\/jm0602357"},{"key":"CIT0052","volume-title":"SwissSimilarity: A web tool for low to ultra high throughput ligand-based virtual screening","author":"Zoete V.","year":"2016"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2021.1904003","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,23]],"date-time":"2023-10-23T23:26:30Z","timestamp":1698103590000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2021.1904003"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,25]]},"references-count":52,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2022,11,22]]}},"alternative-id":["10.1080\/07391102.2021.1904003"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2021.1904003","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,25]]},"assertion":[{"value":"The publishing and review policy for this title is described in its Aims & Scope.","order":1,"name":"peerreview_statement","label":"Peer Review Statement"},{"value":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","URL":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","order":2,"name":"aims_and_scope_url","label":"Aim & Scope"},{"value":"2020-06-27","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-03-08","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-03-25","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}