{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T20:26:34Z","timestamp":1772137594300,"version":"3.50.1"},"reference-count":92,"publisher":"Informa UK Limited","issue":"3","content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2022,2,11]]},"DOI":"10.1080\/07391102.2020.1825232","type":"journal-article","created":{"date-parts":[[2020,9,23]],"date-time":"2020-09-23T07:53:20Z","timestamp":1600847600000},"page":"1316-1330","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":18,"title":["Repurposing drugs for treatment of SARS-CoV-2 infection: computational design insights into mechanisms of action"],"prefix":"10.1080","volume":"40","author":[{"given":"Shubhangi","family":"Kandwal","sequence":"first","affiliation":[{"name":"Department of Clinical Medicine, Trinity Translational Medicine Institute, Trinity College Dublin, Dublin, Ireland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Darren","family":"Fayne","sequence":"additional","affiliation":[{"name":"Molecular Design Group, School of Biochemistry and Immunology, Trinity Biomedical Sciences Institute, Trinity College Dublin, Dublin 2, Ireland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"301","published-online":{"date-parts":[[2020,9,23]]},"reference":[{"key":"CIT0111","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.6024"},{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1468"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.1002\/med.21554"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1016\/j.dsx.2020.04.020"},{"key":"CIT0004","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"CIT0005","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.06.021"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01009"},{"key":"CIT0007","doi-asserted-by":"publisher","DOI":"10.4172\/1948-5964.1000173"},{"key":"CIT0008","doi-asserted-by":"publisher","DOI":"10.1371\/journal.ppat.1000863"},{"key":"CIT0009","doi-asserted-by":"publisher","DOI":"10.1101\/2020.06.04.135046"},{"key":"CIT0010","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2020.104787"},{"key":"CIT0011","unstructured":"Cascella, M., Rajnik, M., Cuomo, A., Dulebohn, S. C., Di, N. R. (2020).\n                      Features, evaluation and treatment coronavirus (COVID-19)\n                      . StatPearls, StatPearls Publishing. http:\/\/www.ncbi.nlm.nih.gov\/books\/NBK554776\/"},{"key":"CIT0012","first-page":"11","volume-title":"Reference module in chemistry, molecular sciences and chemical engineering","author":"Cavalla D.","year":"2017"},{"key":"CIT0013","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.25681"},{"key":"CIT0014","doi-asserted-by":"publisher","DOI":"10.1371\/journal.ppat.1002294"},{"key":"CIT0015","doi-asserted-by":"publisher","DOI":"10.1016\/S2214-109X(20)30264-3"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2016.07.004"},{"key":"CIT0017","doi-asserted-by":"publisher","DOI":"10.1016\/j.virol.2017.12.024"},{"key":"CIT0018","author":"Ellinger B.","year":"2020","journal-title":"Research Square"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2438-7_1"},{"key":"CIT0020","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsps.2016.04.025"},{"key":"CIT0021","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.105949"},{"key":"CIT0022","doi-asserted-by":"publisher","DOI":"10.1101\/2020.03.11.986836"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2286-9"},{"key":"CIT0024","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1921485117"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1021\/ci100031x"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.02.052"},{"key":"CIT0028","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.79.22.13848-13855.2005"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0126959"},{"key":"CIT0030","doi-asserted-by":"publisher","DOI":"10.1093\/cid\/ciaa1176"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2020.107325"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1016\/j.virusres.2012.05.017"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.3851\/IMP2568"},{"key":"CIT0035","doi-asserted-by":"publisher","DOI":"10.1101\/2020.06.26.173872"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.21203\/rs.3.rs-31775\/v1"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1016\/j.jiph.2020.06.016"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.1016\/S1074-5521(96)90164-7"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1021\/jm900817u"},{"key":"CIT0040","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2017.11.001"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1038\/d41573-020-00016-0"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2005.02.007"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2008.10.049"},{"key":"CIT0044","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.5b00030"},{"key":"CIT0045","doi-asserted-by":"publisher","DOI":"10.1126\/science.1085953"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.12431966.v1"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4684-5823-7_32"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.2119\/molmed.2014.00136"},{"key":"CIT0049","doi-asserted-by":"publisher","DOI":"10.3390\/v6082991"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2007.08.033"},{"key":"CIT0051","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201100127"},{"key":"CIT0052","doi-asserted-by":"publisher","DOI":"10.1128\/mBio.00665-17"},{"key":"CIT0053","unstructured":"Molecular Operating Environment (MOE)\n                      . (2020). 2019.01; Chemical Computing Group ULC, 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7."},{"key":"CIT0054","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmii.2020.03.022"},{"key":"CIT0055","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMp2000929"},{"key":"CIT0056","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2007.11.005"},{"key":"CIT0057","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(20000515)39:3<261::AID-PROT90>3.0.CO;2-4"},{"key":"CIT0058","doi-asserted-by":"publisher","DOI":"10.1021\/jm300068n"},{"key":"CIT0059","unstructured":"OMEGA. (2019).\n                      OMEGA 3.1.1.2: OpenEye Scientific Software\n                      . http:\/\/www.eyesopen.com"},{"key":"CIT0060","doi-asserted-by":"publisher","DOI":"10.1038\/s41577-020-0337-y"},{"key":"CIT0061","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics9020065"},{"key":"CIT0062","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0003299"},{"key":"CIT0063","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2020.117883"},{"key":"CIT0064","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1757510"},{"issue":"12","key":"CIT0065","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1556\/650.2018.30997","volume":"159","author":"P\u00e1r A.","year":"2018","journal-title":"Orvosi Hetilap"},{"key":"CIT0066","doi-asserted-by":"publisher","DOI":"10.7124\/bc.000425"},{"key":"CIT0067","doi-asserted-by":"publisher","DOI":"10.1016\/j.imu.2020.100345"},{"key":"CIT0068","doi-asserted-by":"publisher","DOI":"10.1038\/nrmicro2147"},{"key":"CIT0069","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2018.07.014"},{"key":"CIT0070","doi-asserted-by":"publisher","DOI":"10.1039\/C1MD00210D"},{"key":"CIT0071","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.12420860.v1"},{"key":"CIT0072","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-05769-2"},{"key":"CIT0073","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2017.232"},{"key":"CIT0074","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201800050"},{"key":"CIT0075","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2020.117652"},{"key":"CIT0076","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00865-9"},{"key":"CIT0077","doi-asserted-by":"publisher","DOI":"10.1016\/bs.aivir.2016.08.008"},{"key":"CIT0222","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pbio.3000715"},{"key":"CIT0078","doi-asserted-by":"publisher","DOI":"10.1101\/2020.04.13.038687"},{"key":"CIT0079","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1323705111"},{"key":"CIT0080","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M509233200"},{"key":"CIT0081","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2020.1704729"},{"key":"CIT0082","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1779133"},{"key":"CIT0083","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0000459"},{"key":"CIT0084","doi-asserted-by":"publisher","DOI":"10.2174\/157016211796320289"},{"key":"CIT0085","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(97)01163-X"},{"key":"CIT0086","unstructured":"WHO. (2020). WHO Director-General's statement on IHR Emergency Committee on Novel Coronavirus (2019-nCoV). Accessed 15 July 2020. https:\/\/www.who.int\/dg\/speeches\/detail\/who-director-general-s-statement-on-ihr-emergency-committee-on-novel-coronavirus-(2019-ncov)"},{"key":"CIT0087","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2020.02.008"},{"key":"CIT0088","doi-asserted-by":"publisher","DOI":"10.1101\/2020.06.05.135996"},{"key":"CIT0089","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-3542(01)00189-9"},{"key":"CIT0090","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M116.716100"},{"key":"CIT0091","first-page":"57","volume":"287","author":"Ziebuhr J.","year":"2005","journal-title":"Current Topics in Microbiology and Immunology"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2020.1825232","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,1,31]],"date-time":"2022-01-31T08:07:29Z","timestamp":1643616449000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2020.1825232"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,9,23]]},"references-count":92,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2022,2,11]]}},"alternative-id":["10.1080\/07391102.2020.1825232"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2020.1825232","relation":{"has-preprint":[{"id-type":"doi","id":"10.21203\/rs.3.rs-54535\/v1","asserted-by":"object"}]},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,9,23]]},"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":"2020-08-06","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-09-12","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-09-23","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}