{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T12:46:22Z","timestamp":1785588382219,"version":"3.56.0"},"reference-count":74,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T00:00:00Z","timestamp":1736726400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T00:00:00Z","timestamp":1736726400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T00:00:00Z","timestamp":1736726400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,1,27]]},"DOI":"10.1021\/acs.jcim.4c00918","type":"journal-article","created":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T06:11:47Z","timestamp":1736748707000},"page":"825-844","source":"Crossref","is-referenced-by-count":5,"title":["Structure\u2013Activity Relationship of Ciprofloxacin towards S-Spike Protein of SARS-CoV-2: Synthesis and <i>In-Silico<\/i> Evaluation"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3583-6310","authenticated-orcid":true,"given":"Sahil","family":"Kumar","sequence":"first","affiliation":[{"name":"Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Papiya","family":"Dey","sequence":"additional","affiliation":[{"name":"Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5857-0132","authenticated-orcid":true,"given":"Arup Kumar","family":"Pathak","sequence":"additional","affiliation":[{"name":"Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amey","family":"Wadawale","sequence":"additional","affiliation":[{"name":"Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0909-363X","authenticated-orcid":true,"given":"Dharmendra K.","family":"Maurya","sequence":"additional","affiliation":[{"name":"Radiation Biology & Health Sciences Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kalyani","family":"Natu","sequence":"additional","affiliation":[{"name":"Integrated Biophysics and Structural Biology Lab, Advanced Centre for Treatment Research and Education in Cancer (ACTREC), Tata Memorial Centre, Mumbai410210, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kakoli","family":"Bose","sequence":"additional","affiliation":[{"name":"Integrated Biophysics and Structural Biology Lab, Advanced Centre for Treatment Research and Education in Cancer (ACTREC), Tata Memorial Centre, Mumbai410210, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4608-767X","authenticated-orcid":true,"given":"Dibakar","family":"Goswami","sequence":"additional","affiliation":[{"name":"Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai400085, India"},{"name":"Homi Bhabha National Institute, BARC Training School Complex, Anushaktinagar, Mumbai 400094, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,1,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s00706-018-2215-x"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/C9MD00120D"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25235662"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104818"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-020-0485-4"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2022.1093646"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/D0MD00385A"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS01118E"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3390\/v14050961"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41579-022-00809-7"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1186\/s12951-024-02573-7"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.amjms.2020.11.005"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3390\/ph14070680"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.coviro.2021.04.014"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2023.114367"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41594-021-00651-0"},{"key":"ref17\/cit17","volume-title":"StatPearls [Internet]","author":"Shrestha J.","year":"2024"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3390\/v16020217"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.3390\/v14030650"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2023.1100263"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.3390\/v15010118"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.2c01190"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28041981"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s12941-021-00444-9"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jiph.2021.02.001"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1007\/s43440-020-00169-0"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s43440-021-00282-8"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1101\/2020.08.11.245100"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.3390\/ijerph19074005"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1186\/s41182-021-00344-w"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2022.134507"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1111\/fcp.12708"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics3030244"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s11033-018-4220-x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.33.2.131"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2007.07.009"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7_19"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"ref39\/cit39","unstructured":"http:\/\/www.SwissADME.ch\/ accessed\non 27th December, 2023."},{"key":"ref40\/cit40","unstructured":"https:\/\/www.gromacs.org\/ accessed\non 1st January, 2024."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1111\/jphp.13273"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s10096-014-2296-3"},{"key":"ref43\/cit43","volume-title":"WHO Updates Essential Medicines List with New Advice on Use of Antibiotics and Adds Medicines for Hepatitis C, HIV, Tuberculosis and Cancer. 2017","author":"WHO Media Centre"},{"key":"ref44\/cit44","first-page":"174","volume":"10","author":"Arava V. R.","year":"2018","journal-title":"Der Pharma Chemica"},{"key":"ref45\/cit45","unstructured":"Grohe, K.; Zeiler, H. J.; Metzger, K.7-Amino-1-cyclopropyl-4-oxo-1,4-dihydro-quinoline and naphthyrone-3-carboxylic acids and antbacterial agents containing these compounds. US Patent US 4670444, June 2, 1987."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/ja00258a039"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP03244A"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.202100782"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","unstructured":"Tsai, C. Protein-Ligand Interactions: Energetic Contributions and Shape Complementarity; John Wiley & Sons, Inc.: New York, NY, USA, 2001; pp 1\u20138.","DOI":"10.1038\/npg.els.0001343"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.7150\/ijbs.61320"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24108814"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.3390\/ph15091084"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/C8MD00472B"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00237"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c01581"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.2165\/00003088-200342010-00003"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.2147\/AABC.S290912"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1778539"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1039\/D1RA05817G"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.24143.1"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-61779-588-6_10"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-62703-658-0_11"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28062430"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ci500020m"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2022.2120080"},{"key":"ref66\/cit66","doi-asserted-by":"crossref","unstructured":"Hughes, J.; Rees, S.; Kalindjian, S.; Philpott, K.Principles of early drug discovery. British Journal of Pharmacology. 2011, 162, 1239\u20131249.","DOI":"10.1111\/j.1476-5381.2010.01127.x"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/0958-1669(95)80107-3"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.jfluchem.2021.109865"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202201196"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-021-00735-z"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acssensors.2c02386"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-18174-5"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.3390\/covid2050045"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00100"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00918","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c00918","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T09:15:27Z","timestamp":1737969327000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c00918"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,13]]},"references-count":74,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2025,1,27]]}},"alternative-id":["10.1021\/acs.jcim.4c00918"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c00918","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,13]]}}}