{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,21]],"date-time":"2026-05-21T07:59:16Z","timestamp":1779350356705,"version":"3.51.4"},"reference-count":62,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2020,12,22]],"date-time":"2020-12-22T00:00:00Z","timestamp":1608595200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2021,4]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The present study aimed to assess the repurposing potential of existing antiviral drug candidates (FDA\u2010approved and investigational) against SARS\u2010CoV\u20102 target proteins that facilitates viral entry and replication into the host body. To evaluate molecular affinities between antiviral drug candidates and SARS\u2010CoV\u20102 associated target proteins such as spike protein (S) and main protease (M<jats:sup>pro<\/jats:sup>), a molecular interaction simulation was performed by docking software (MVD) and subsequently the applicability score was calculated by machine learning algorithm. Furthermore, the STITCH algorithm was used to predict the pharmacology network involving multiple pathways of active drug candidate(s). Pharmacophore features of active drug(s) molecule was also determined to predict structure\u2013activity relationship (SAR). The molecular interaction analysis showed that cordycepin has strong binding affinities with S protein (\u2212180) and M<jats:sup>pro<\/jats:sup> proteins (\u2212205) which were relatively highest among other drug candidates used. Interestingly, compounds with low IC<jats:sub>50<\/jats:sub> showed high binding energy. Furthermore, machine learning algorithm also revealed high applicability scores (0.42\u20130.47) of cordycepin. It is worth mentioning that the pharmacology network depicted the involvement of cordycepin in different pathways associated with bacterial and viral diseases including tuberculosis, hepatitis B, influenza A, viral myocarditis, and herpes simplex infection. The embedded pharmacophore features with cordycepin also suggested strong SAR. Cordycepin's anti\u2010SARS\u2010CoV\u20102 activity indicated 65% (E\u2010gene) and 42% (N\u2010gene) viral replication inhibition after 48h of treatment. Since, cordycepin has both preclinical and clinical evidences on antiviral activity, in addition the present findings further validate and suggest repurposing potential of cordycepin against COVID\u201019.<\/jats:p>","DOI":"10.1111\/cbdd.13812","type":"journal-article","created":{"date-parts":[[2020,12,8]],"date-time":"2020-12-08T01:41:12Z","timestamp":1607391672000},"page":"836-853","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":44,"title":["Repurposing potential of FDA\u2010approved and investigational drugs for COVID\u201019 targeting SARS\u2010CoV\u20102 spike and main protease and validation by machine learning algorithm"],"prefix":"10.1111","volume":"97","author":[{"given":"Akalesh Kumar","family":"Verma","sequence":"first","affiliation":[{"name":"Cell and Biochemical Technology Laboratory Department of Zoology Cotton University Guwahati India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rohit","family":"Aggarwal","sequence":"additional","affiliation":[{"name":"Cosmic Cordycep Farms Badarpur Said Tehsil Tigaon Faridabad Haryana India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,12,22]]},"reference":[{"issue":"8","key":"e_1_2_8_2_1","doi-asserted-by":"crossref","first-page":"1021","DOI":"10.1177\/135965350601100803","article-title":"Indomethacin has a potent antiviral activity against SARS coronavirus","volume":"11","author":"Amici C.","year":"2006","journal-title":"Antiviral Therapy"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijid.2020.02.018"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph13030051"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/cpe.704"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2020.104787"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa2001282"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.2807\/1560-7917.ES.2020.25.3.2000045"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.01563-12"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.3390\/v10110601"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-019-2671-y"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.03.019"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2013.01.011"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2017.03.012"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jsb.2006.06.010"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.poly.2019.04.043"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.AC120.013056"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.3390\/v10110592"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.02.052"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.118"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-020-0485-4"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2018.04.016"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1097\/01.inf.0000188166.17324.60"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2015.10.011"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature17200"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.2807\/1560-7917.ES.2020.25.9.2000173"},{"key":"e_1_2_8_28_1","first-page":"47","article-title":"The molecular docking of 1, 4\u2010naphthoquinone derivatives as inhibitors of Polo\u2010like kinase 1 using Molegro Virtual Docker","volume":"4","author":"Kusumaningrum S.","year":"2014","journal-title":"Journal of Applied Sciences"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1097\/CM9.0000000000000744"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202000047"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.3390\/v11020176"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.01068"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1136\/jmg.2006.041376"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2020.1097"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.3329\/icpj.v3i5.18534"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(20)30313-3"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2010.01.016"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2179-y"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1038\/msb4100129"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(20)30086-4"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1277"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm051197e"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.02.058"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1708727114"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.00127-20"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12250-020-00212-7"},{"key":"e_1_2_8_49_1","unstructured":"WHO.Coronavirus disease 2019 (COVID\u201019): Situation report 67.2020."},{"key":"e_1_2_8_50_1","first-page":"1","article-title":"Pharmacophores from macromolecular complexes with LigandScout","volume":"32","author":"Wolber G.","year":"2006","journal-title":"Methods and Principles in Medicinal Chemistry"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci049885e"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1182\/blood.V120.21.4666.4666"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb2507"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1080\/22221751.2020.1781551"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0305-x"},{"key":"e_1_2_8_56_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.02114-07"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.01043-16"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2010.03.013"},{"key":"e_1_2_8_59_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"e_1_2_8_60_1","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkaa114"},{"key":"e_1_2_8_61_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M116.716100"},{"key":"e_1_2_8_62_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2015.01.011"},{"key":"e_1_2_8_63_1","doi-asserted-by":"publisher","DOI":"10.1148\/radiol.2020200490"}],"container-title":["Chemical Biology &amp; Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.13812","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1111\/cbdd.13812","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.13812","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,1]],"date-time":"2023-09-01T17:26:58Z","timestamp":1693589218000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/cbdd.13812"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,22]]},"references-count":62,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2021,4]]}},"alternative-id":["10.1111\/cbdd.13812"],"URL":"https:\/\/doi.org\/10.1111\/cbdd.13812","archive":["Portico"],"relation":{},"ISSN":["1747-0277","1747-0285"],"issn-type":[{"value":"1747-0277","type":"print"},{"value":"1747-0285","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,22]]},"assertion":[{"value":"2020-10-02","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-11-29","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-12-22","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}