{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,5]],"date-time":"2026-09-05T18:30:55Z","timestamp":1788633055885,"version":"build-2803163510"},"reference-count":91,"publisher":"Informa UK Limited","issue":"4","content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2022,3,4]]},"DOI":"10.1080\/07391102.2020.1835725","type":"journal-article","created":{"date-parts":[[2020,11,28]],"date-time":"2020-11-28T06:45:23Z","timestamp":1606545923000},"page":"1858-1908","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":32,"title":["Exploring nature\u2019s bounty: identification of<i>Withania somnifera<\/i>as a promising source of therapeutic agents against COVID-19 by virtual screening and<i>in silico<\/i>evaluation"],"prefix":"10.1080","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3141-7311","authenticated-orcid":false,"given":"Aditi","family":"Srivastava","sequence":"first","affiliation":[{"name":"Department of Biochemistry, Era\u2019s Lucknow Medical College and Hospital, Era University, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0982-1465","authenticated-orcid":false,"given":"Sahabjada","family":"Siddiqui","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Era\u2019s Lucknow Medical College and Hospital, Era University, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7535-4976","authenticated-orcid":false,"given":"Rumana","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Era\u2019s Lucknow Medical College and Hospital, Era University, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7070-4554","authenticated-orcid":false,"given":"Sudhir","family":"Mehrotra","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, University of Lucknow, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1680-5252","authenticated-orcid":false,"given":"Bilal","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Research Cell, Era\u2019s Lucknow Medical College and Hospital, Era University, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9633-9903","authenticated-orcid":false,"given":"A. N.","family":"Srivastava","sequence":"additional","affiliation":[{"name":"Department of Pathology, Era\u2019s Lucknow Medical College and Hospital, Era University, Lucknow, UP, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"301","published-online":{"date-parts":[[2020,11,27]]},"reference":[{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.6012"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.1016\/0165-1161(75)90046-1"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1126\/science.1085658"},{"key":"CIT0004","first-page":"957","volume":"8","author":"Aniyery R. B.","year":"2015","journal-title":"Journal of Chemical & Pharmaceutical Science"},{"key":"CIT0005","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.11860011.v2"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2014.12.015"},{"key":"CIT0007","doi-asserted-by":"publisher","DOI":"10.1021\/cr900095e"},{"key":"CIT0008","first-page":"295","volume":"7","author":"Balakrishnan N. A.","year":"2015","journal-title":"International Journal of Pharmacy & Pharmaceutical Sciences"},{"issue":"10","key":"CIT0009","first-page":"413","volume":"6","author":"Balakrishnan N.","year":"2014","journal-title":"International Journal of Pharmaceutical Science"},{"key":"CIT0010","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0809524106"},{"key":"CIT0011","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.77.16.8801-8811.2003"},{"key":"CIT0012","doi-asserted-by":"publisher","DOI":"10.1371\/journal.ppat.1004502"},{"key":"CIT0013","doi-asserted-by":"publisher","DOI":"10.1007\/s12013-015-0524-9"},{"key":"CIT0014","doi-asserted-by":"publisher","DOI":"10.1126\/science.1158140"},{"key":"CIT0015","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinf.2013.09.029"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.25681"},{"key":"CIT0017","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.22457.2"},{"key":"CIT0018","doi-asserted-by":"publisher","DOI":"10.1021\/ci300367a"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1208\/s12248-012-9322-0"},{"key":"CIT0020","unstructured":"Coronavirus Outbreak in India. https:\/\/www.covid19india.org\/."},{"key":"CIT0021","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.03011-14"},{"key":"CIT0022","doi-asserted-by":"publisher","DOI":"10.1021\/ci034243x"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1007\/s11033-013-2820-z"},{"key":"CIT0024","first-page":"1031","volume":"6","author":"Dhar N.","year":"2015","journal-title":"Frontiers in Plant Sciences"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1161\/01.RES.87.5.e1"},{"key":"CIT0026","first-page":"3","volume":"2","author":"Dyalla J.","year":"2014","journal-title":"Infection"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1021\/jm000292e"},{"key":"CIT0028","doi-asserted-by":"publisher","DOI":"10.1021\/jm000942e"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1038\/423240a"},{"key":"CIT0030","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00439"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1351\/pac198759020257"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1021\/ci00053a005"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1021\/cc9800071"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.4049\/jimmunol.173.6.4030"},{"key":"CIT0035","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2005.04756.x"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.1002\/path.1570"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.78.24.13600-13612.2004"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.1016\/S0014-5793(02)03640-2"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.78.20.11416-11421.2004"},{"key":"CIT0040","doi-asserted-by":"publisher","DOI":"10.5897\/JMPR12.704"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2018.05.008"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.1038\/nature17200"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(03)13967-0"},{"issue":"1","key":"CIT0044","first-page":"1","volume":"5","author":"Kumar V.","year":"2015","journal-title":". Tang"},{"key":"CIT0045","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2009.11.011"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.1016\/S0968-0004(97)01140-7"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.1038\/sj.emboj.7600640"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(96)00423-1"},{"key":"CIT0049","doi-asserted-by":"crossref","unstructured":"Liu, X., Zhang, B., J. Z., Yang, H. & Rao, Z. (2020). The crystal structure of COVID-19 main protease in complex with an inhibitor N3. PDB.","DOI":"10.2210\/pdb6lu7\/pdb"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa224"},{"key":"CIT0051","doi-asserted-by":"publisher","DOI":"10.1021\/jm0492002"},{"key":"CIT0052","doi-asserted-by":"publisher","DOI":"10.1038\/425915a"},{"key":"CIT0053","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00190"},{"key":"CIT0054","doi-asserted-by":"publisher","DOI":"10.1016\/j.virol.2004.09.030"},{"key":"CIT0055","doi-asserted-by":"publisher","DOI":"10.3390\/molecules14072373"},{"key":"CIT0056","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-7091-0748-5_3"},{"key":"CIT0057","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2007.10.024"},{"key":"CIT0058","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"CIT0059","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B"},{"key":"CIT0060","doi-asserted-by":"publisher","DOI":"10.1016\/S0027-5107(00)00064-6"},{"key":"CIT0061","doi-asserted-by":"publisher","DOI":"10.1021\/jm015507e"},{"key":"CIT0062","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(02)11203-7"},{"key":"CIT0063","unstructured":"New drug target found for COVID-19. (2020). Argonne National Laboratory [Internet]. Anl.gov. [cited 1 June 2020]. https:\/\/www.anl.gov\/article\/new-drug-target-found-for-covid19"},{"key":"CIT0064","doi-asserted-by":"publisher","DOI":"10.1021\/ci010366a"},{"key":"CIT0065","doi-asserted-by":"publisher","DOI":"10.1038\/nri722"},{"key":"CIT0066","doi-asserted-by":"publisher","DOI":"10.1128\/9781555819439"},{"key":"CIT0067","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.79.1.503-511.2005"},{"key":"CIT0068","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.78.20.11401-11404.2004"},{"key":"CIT0069","unstructured":"Sander, T. (2001). OSIRIS property explorer. Organic Chemistry Portal."},{"key":"CIT0070","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-3054.2008.01076.x"},{"key":"CIT0071","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U"},{"key":"CIT0072","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2015.01.009"},{"key":"CIT0073","doi-asserted-by":"publisher","DOI":"10.1016\/bs.aivir.2019.08.002"},{"issue":"2","key":"CIT0074","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":"CIT0075","doi-asserted-by":"publisher","DOI":"10.1517\/17425255.1.2.175"},{"key":"CIT0076","doi-asserted-by":"publisher","DOI":"10.21203\/rs.3.rs-17806\/v1"},{"key":"CIT0077","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"CIT0078","doi-asserted-by":"publisher","DOI":"10.1021\/bi00110a021"},{"key":"CIT0079","doi-asserted-by":"publisher","DOI":"10.1016\/0167-4838(90)90271-G"},{"key":"CIT0080","doi-asserted-by":"publisher","DOI":"10.5582\/bst.2020.01030"},{"key":"CIT0081","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201100034"},{"key":"CIT0082","unstructured":"Worldometer. (2020). https:\/\/www.worldometers.info\/coronavirus\/."},{"key":"CIT0083","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2020.02.008"},{"key":"CIT0084","doi-asserted-by":"publisher","DOI":"10.1021\/ci300400a"},{"key":"CIT0085","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20035"},{"key":"CIT0086","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbz141"},{"key":"CIT0087","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bts705"},{"key":"CIT0088","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"CIT0089","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2012-7"},{"key":"CIT0090","doi-asserted-by":"publisher","DOI":"10.1099\/0022-1317-81-4-853"},{"key":"CIT0091","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2015.37"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2020.1835725","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,27]],"date-time":"2023-10-27T11:17:15Z","timestamp":1698405435000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2020.1835725"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,11,27]]},"references-count":91,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2022,3,4]]}},"alternative-id":["10.1080\/07391102.2020.1835725"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2020.1835725","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,11,27]]},"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":"2020-06-19","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-10-02","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-11-27","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}