{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T05:08:49Z","timestamp":1776748129116,"version":"3.51.2"},"reference-count":82,"publisher":"Informa UK Limited","issue":"10","funder":[{"DOI":"10.13039\/501100004242","name":"Princess Nourah bint Abdulrahman University","doi-asserted-by":"crossref","award":["PNURSP2022R13"],"award-info":[{"award-number":["PNURSP2022R13"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia."}],"content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2023,7,3]]},"DOI":"10.1080\/07391102.2022.2068649","type":"journal-article","created":{"date-parts":[[2022,4,26]],"date-time":"2022-04-26T12:36:40Z","timestamp":1650976600000},"page":"4522-4533","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":15,"title":["DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2"],"prefix":"10.1080","volume":"41","author":[{"given":"Jamelah S.","family":"Al-Otaibi","sequence":"first","affiliation":[{"name":"Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Y. Sheena","family":"Mary","sequence":"additional","affiliation":[{"name":"Thushara, Kollam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shyma","family":"Mary","sequence":"additional","affiliation":[{"name":"Thushara, Kollam, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ravi","family":"Trivedi","sequence":"additional","affiliation":[{"name":"Department of Physics, Indian Institute of Technology, Mumbai, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Brahmananda","family":"Chakraborty","sequence":"additional","affiliation":[{"name":"High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai, India"},{"name":"Homi Bhabha National Institute, Mumbai, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rohitash","family":"Yadav","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, All India Institute of Medical Sciences, Rishikesh, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ismail","family":"Celik","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri, Turkey"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sreejit","family":"Soman","sequence":"additional","affiliation":[{"name":"Stemskills Research and Education Lab Private Limited, Faridabad, Hariyana, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"301","published-online":{"date-parts":[[2022,4,26]]},"reference":[{"key":"CIT0001","doi-asserted-by":"publisher","DOI":"10.1039\/c1md00093d"},{"key":"CIT0002","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-020-04528-9"},{"key":"CIT0003","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2019.117414"},{"key":"CIT0004","unstructured":"Bio-Rad Laboratories, Inc., SpectraBase. http:\/\/spectrabase.com\/"},{"key":"CIT0005","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"CIT0006","doi-asserted-by":"publisher","DOI":"10.1111\/j.1527-3458.2004.tb00023.x"},{"key":"CIT0007","doi-asserted-by":"publisher","DOI":"10.1109\/SC.2006.54"},{"key":"CIT0008","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.127420"},{"key":"CIT0009","unstructured":"Chow, E., Rendleman, C. A., Bowers, K. J., Dror, R. O., Hughes, D. H., Gullingsrud, J., Sacerdoti, F. D. & Shaw, D. E. (2008).Desmond Performance on a cluster of multicore processors(DE Shaw Research Technical Report). DESRES\/TR\u20142008-01."},{"key":"CIT0010","volume-title":"Gaussview 5","author":"Dennington R.","year":"2009"},{"key":"CIT0011","doi-asserted-by":"publisher","DOI":"10.3390\/nano8110939"},{"key":"CIT0012","doi-asserted-by":"publisher","DOI":"10.1007\/s40265-017-0830-1"},{"key":"CIT0013","author":"Essawy M. M.","year":"2020","journal-title":"Oral Disease,"},{"key":"CIT0014","doi-asserted-by":"publisher","DOI":"10.1016\/j.mehy.2021.110508"},{"key":"CIT0016","doi-asserted-by":"publisher","DOI":"10.7150\/ijms.48053"},{"key":"CIT0017","volume-title":"Exploring chemistry with electronic structure methods: A guide to using Gaussian","author":"Foresman J. B.","year":"1996"},{"key":"CIT0018","doi-asserted-by":"publisher","DOI":"10.1139\/cjc-2021-0139"},{"key":"CIT0019","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"},{"key":"CIT0020","volume-title":"Gaussian 09, revision B.01","author":"Frisch M. J.","year":"2010"},{"key":"CIT0021","unstructured":"Glendening, E. D., Reed, A. E., Carpenter, J. E. & Weinhold, F. (1998). NBO, TCL, University of Wisconsin, Madison, 1998, Version 3.1."},{"key":"CIT0022","doi-asserted-by":"publisher","DOI":"10.1016\/j.jinorgbio.2021.111355"},{"key":"CIT0023","doi-asserted-by":"publisher","DOI":"10.1039\/C9TC05917B"},{"key":"CIT0024","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpowsour.2018.03.059"},{"key":"CIT0025","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2019.117580"},{"key":"CIT0026","doi-asserted-by":"crossref","first-page":"e22722","DOI":"10.1002\/jbt.22722","author":"Hassanen E. I.","year":"2021","journal-title":"Journal of Biochemical and Molecular Toxicology"},{"key":"CIT0027","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2019.05.031"},{"key":"CIT0028","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2019.118096"},{"key":"CIT0029","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2020.128546"},{"key":"CIT0030","doi-asserted-by":"publisher","DOI":"10.1016\/j.mehy.2020.110025"},{"key":"CIT0031","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"CIT0032","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"CIT0033","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"CIT0034","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.47.558"},{"key":"CIT0035","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.127037"},{"key":"CIT0036","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"CIT0037","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2020.118889"},{"key":"CIT0038","doi-asserted-by":"publisher","DOI":"10.1590\/1516-4446-2020-0024"},{"key":"CIT0039","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.0c01875"},{"key":"CIT0040","doi-asserted-by":"publisher","DOI":"10.1016\/j.elecom.2019.01.006"},{"key":"CIT0041","doi-asserted-by":"publisher","DOI":"10.1063\/1.467468"},{"key":"CIT0042","doi-asserted-by":"publisher","DOI":"10.1063\/1.463940"},{"key":"CIT0043","doi-asserted-by":"publisher","DOI":"10.1007\/s11696-019-01047-7"},{"key":"CIT0044","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2019.e02175"},{"key":"CIT0045","doi-asserted-by":"publisher","DOI":"10.1039\/C7TA01744H"},{"key":"CIT0046","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.04.053"},{"key":"CIT0047","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.127351"},{"key":"CIT0048","doi-asserted-by":"publisher","DOI":"10.1039\/C6SC04863C"},{"key":"CIT0500","doi-asserted-by":"publisher","DOI":"10.1007\/s10495-020-01594-5"},{"key":"CIT0049","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2017.06.107"},{"key":"CIT0050","doi-asserted-by":"publisher","DOI":"10.1002\/jat.4046"},{"key":"CIT0051","volume-title":"Electronic structure of solids","author":"Perdew J. P.","year":"1991"},{"key":"CIT0052","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2011.05.013"},{"key":"CIT0053","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2021.09.146"},{"key":"CIT0054","doi-asserted-by":"publisher","DOI":"10.1021\/jm200436t"},{"key":"CIT0055","doi-asserted-by":"publisher","DOI":"10.1039\/D0PY00497A"},{"key":"CIT0057","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2014.03.077"},{"key":"CIT0058","volume-title":"A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures.","author":"Roeges N. P. G.","year":"1994"},{"key":"CIT0059","doi-asserted-by":"publisher","DOI":"10.1186\/s12935-021-02129-x"},{"key":"CIT0060","doi-asserted-by":"publisher","DOI":"10.1007\/s43440-021-00303-6"},{"key":"CIT0061","doi-asserted-by":"publisher","DOI":"10.1021\/ct900587b"},{"key":"CIT0062","doi-asserted-by":"publisher","DOI":"10.1021\/jp808622y"},{"key":"CIT0063","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2018.05.011"},{"key":"CIT0064","doi-asserted-by":"publisher","DOI":"10.1038\/371683a0"},{"key":"CIT0065","doi-asserted-by":"publisher","DOI":"10.1021\/jp992784c"},{"key":"CIT0066","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104631"},{"key":"CIT0067","doi-asserted-by":"publisher","DOI":"10.1016\/j.arabjc.2017.07.006"},{"key":"CIT0068","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2020.114057"},{"key":"CIT0069","doi-asserted-by":"publisher","DOI":"10.1039\/D0MA00829J"},{"key":"CIT0070","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2018.01.021"},{"key":"CIT0071","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(96)00016-1"},{"key":"CIT0072","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2015.04.027"},{"key":"CIT0073","doi-asserted-by":"publisher","DOI":"10.1002\/aoc.6077"},{"key":"CIT0074","doi-asserted-by":"publisher","DOI":"10.1039\/D0NJ02732D"},{"key":"CIT0075","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2018.12.078"},{"key":"CIT0076","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotobiol.2019.111686"},{"key":"CIT0077","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2020.06.022"},{"key":"CIT0078","doi-asserted-by":"crossref","first-page":"71","DOI":"10.2147\/AABC.S304649","volume":"14","author":"Villoutreix B. O.","year":"2021","journal-title":"Advances and Applications in Bioinformatics and Chemistry: AABC"},{"key":"CIT0079","doi-asserted-by":"publisher","DOI":"10.1021\/jm501100b"},{"key":"CIT0080","doi-asserted-by":"publisher","DOI":"10.1016\/j.sciaf.2020.e00685"},{"key":"CIT0081","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2020.112842"},{"key":"CIT0082","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2019.127422"},{"key":"CIT0083","doi-asserted-by":"publisher","DOI":"10.1039\/C5TC00463B"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2022.2068649","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,20]],"date-time":"2023-11-20T16:50:29Z","timestamp":1700499029000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2022.2068649"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,4,26]]},"references-count":82,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2023,7,3]]}},"alternative-id":["10.1080\/07391102.2022.2068649"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2022.2068649","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,4,26]]},"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":"2021-05-19","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-04-16","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2022-04-26","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}