{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T22:08:55Z","timestamp":1787004535235,"version":"build-2736575974"},"reference-count":136,"publisher":"Royal Society of Chemistry (RSC)","issue":"37","license":[{"start":{"date-parts":[[2025,12,15]],"date-time":"2025-12-15T00:00:00Z","timestamp":1765756800000},"content-version":"vor","delay-in-days":348,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2022\/008244"],"award-info":[{"award-number":["CRG\/2022\/008244"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2023\/000088"],"award-info":[{"award-number":["CRG\/2023\/000088"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["02(0451)\/21\/EMR\u2013II"],"award-info":[{"award-number":["02(0451)\/21\/EMR\u2013II"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["09\/0677(18151)\/2024-EMR-I"],"award-info":[{"award-number":["09\/0677(18151)\/2024-EMR-I"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Integrated computational methodology employing ligand-based virtual screening using boceprevir, SwissADME, molecular docking, MM-PBSA, and MD simulations identified promising lead compounds as potent inhibitors of SARS-CoV-2 M\n                    <jats:sup>pro<\/jats:sup>\n                    activity.\n                  <\/jats:p>","DOI":"10.1039\/d5cp01814e","type":"journal-article","created":{"date-parts":[[2025,8,19]],"date-time":"2025-08-19T06:02:46Z","timestamp":1755583366000},"page":"19877-19897","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Ligand-based virtual screening to discover potential inhibitors of SARS-CoV-2 main protease"],"prefix":"10.1039","volume":"27","author":[{"given":"Gurmeet","family":"Kaur","sequence":"first","affiliation":[{"name":"Department of Chemistry & Biochemistry, Thapar Institute of Engineering & Technology, Patiala-147004, Punjab, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0884-3622","authenticated-orcid":false,"given":"Bhupesh","family":"Goyal","sequence":"additional","affiliation":[{"name":"Department of Chemistry & Biochemistry, Thapar Institute of Engineering & Technology, Patiala-147004, Punjab, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2025]]},"reference":[{"key":"D5CP01814E\/cit1\/1","unstructured":"https:\/\/covid19.who.int\/  (Accessed on August 04, 2025)"},{"key":"D5CP01814E\/cit2\/1","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1038\/s41579-020-00459-7","volume":"19","author":"Hu","year":"2021","journal-title":"Nat. Rev. Microbiol."},{"key":"D5CP01814E\/cit3\/1","doi-asserted-by":"crossref","first-page":"106749","DOI":"10.1016\/j.intimp.2020.106749","volume":"86","author":"Zhang","year":"2020","journal-title":"Int. Immunopharmacol."},{"key":"D5CP01814E\/cit4\/1","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1016\/j.ijid.2020.10.069","volume":"102","author":"Joshi","year":"2021","journal-title":"Int. J. Infect. Dis."},{"key":"D5CP01814E\/cit5\/1","doi-asserted-by":"crossref","first-page":"105949","DOI":"10.1016\/j.ijantimicag.2020.105949","volume":"56","author":"Gautret","year":"2020","journal-title":"Int. J. Antimicrob. Agents"},{"key":"D5CP01814E\/cit6\/1","doi-asserted-by":"crossref","first-page":"509","DOI":"10.1056\/NEJMoa2116044","volume":"386","author":"Bernal","year":"2022","journal-title":"N. Engl. J. Med."},{"key":"D5CP01814E\/cit7\/1","doi-asserted-by":"crossref","first-page":"n2713","DOI":"10.1136\/bmj.n2713","volume":"375","author":"Mahase","year":"2021","journal-title":"BMJ"},{"key":"D5CP01814E\/cit8\/1","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/j.cegh.2020.07.011","volume":"9","author":"Frediansyah","year":"2021","journal-title":"Clin. Epidemiol. Global Health"},{"key":"D5CP01814E\/cit9\/1","doi-asserted-by":"crossref","first-page":"21508","DOI":"10.1038\/s41598-020-78697-1","volume":"10","author":"Ayg\u00fcn","year":"2020","journal-title":"Sci. Rep."},{"key":"D5CP01814E\/cit10\/1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1016\/j.tim.2016.03.003","volume":"24","author":"Su","year":"2016","journal-title":"Trends Microbiol."},{"key":"D5CP01814E\/cit11\/1","doi-asserted-by":"crossref","first-page":"105924","DOI":"10.1016\/j.ijantimicag.2020.105924","volume":"55","author":"Lai","year":"2020","journal-title":"Int. J. Antimicrob. Agents"},{"key":"D5CP01814E\/cit12\/1","doi-asserted-by":"crossref","first-page":"2716","DOI":"10.1021\/acs.jmedchem.0c01140","volume":"65","author":"Cannalire","year":"2022","journal-title":"J. Med. Chem."},{"key":"D5CP01814E\/cit13\/1","doi-asserted-by":"crossref","first-page":"12359","DOI":"10.1021\/acs.jmedchem.0c00606","volume":"63","author":"Gil","year":"2020","journal-title":"J. Med. Chem."},{"key":"D5CP01814E\/cit14\/1","doi-asserted-by":"crossref","first-page":"127377","DOI":"10.1016\/j.bmcl.2020.127377","volume":"30","author":"Ullrich","year":"2020","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"D5CP01814E\/cit15a\/1","doi-asserted-by":"crossref","first-page":"730","DOI":"10.1002\/cbic.202000047","volume":"21","author":"Morse","year":"2020","journal-title":"ChemBioChem"},{"key":"D5CP01814E\/cit15b\/1","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1038\/s41586-020-2223-y","volume":"582","author":"Jin","year":"2020","journal-title":"Nature"},{"key":"D5CP01814E\/cit16\/1","doi-asserted-by":"crossref","first-page":"3601","DOI":"10.1021\/acs.jcim.3c00282","volume":"63","author":"Ambrosio","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit17\/1","doi-asserted-by":"crossref","first-page":"6595","DOI":"10.1021\/acs.jmedchem.5b01461","volume":"59","author":"Pillaiyar","year":"2016","journal-title":"J. Med. Chem."},{"key":"D5CP01814E\/cit18a\/1","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1126\/science.abb3405","volume":"368","author":"Zhang","year":"2020","journal-title":"Science"},{"key":"D5CP01814E\/cit18b\/1","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1021\/acscombsci.0c00058","volume":"22","author":"Goyal","year":"2020","journal-title":"ACS Comb. Sci."},{"key":"D5CP01814E\/cit19\/1","doi-asserted-by":"crossref","first-page":"692168","DOI":"10.3389\/fchem.2021.692168","volume":"9","author":"Ferreira","year":"2021","journal-title":"Front. Chem."},{"key":"D5CP01814E\/cit20\/1","doi-asserted-by":"crossref","first-page":"5781","DOI":"10.1021\/acs.jcim.0c00546","volume":"60","author":"Gahlawat","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit21\/1","doi-asserted-by":"crossref","first-page":"e202301415","DOI":"10.1002\/slct.202301415","volume":"8","author":"Kaur","year":"2023","journal-title":"ChemistrySelect"},{"key":"D5CP01814E\/cit22\/1","doi-asserted-by":"crossref","first-page":"13894","DOI":"10.1074\/jbc.M510745200","volume":"281","author":"Chen","year":"2006","journal-title":"J. Biol. Chem."},{"key":"D5CP01814E\/cit23\/1","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1007\/978-3-642-03683-5_8","volume-title":"Molecular biology of the SARS-coronavirus","author":"Chang","year":"2010","unstructured":"G. G.Chang ,  Quaternary structure of the SARS coronavirus main protease , in  Molecular biology of the SARS-coronavirus , ed.  S. Lal ,  Springer ,  Berlin, Heidelberg ,  2010 ,  pp. 115\u2013128"},{"key":"D5CP01814E\/cit24\/1","doi-asserted-by":"crossref","first-page":"e151","DOI":"10.1002\/mco2.151","volume":"3","author":"Hu","year":"2022","journal-title":"MedComm"},{"key":"D5CP01814E\/cit25\/1","doi-asserted-by":"crossref","first-page":"4324","DOI":"10.1039\/D1CP04630F","volume":"24","author":"Zhang","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP01814E\/cit26\/1","doi-asserted-by":"crossref","first-page":"100016","DOI":"10.1016\/j.bbadva.2021.100016","volume":"1","author":"Lida","year":"2021","journal-title":"BBA Adv."},{"key":"D5CP01814E\/cit27\/1","doi-asserted-by":"crossref","first-page":"34196","DOI":"10.1021\/acsomega.4c03023","volume":"9","author":"Yang","year":"2024","journal-title":"ACS Omega"},{"key":"D5CP01814E\/cit28\/1","doi-asserted-by":"crossref","first-page":"22603","DOI":"10.1021\/acsomega.3c01110","volume":"8","author":"Puhl","year":"2023","journal-title":"ACS Omega"},{"key":"D5CP01814E\/cit29\/1","doi-asserted-by":"crossref","first-page":"2226","DOI":"10.1021\/acs.jcim.3c00168","volume":"63","author":"Omage","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit30\/1","doi-asserted-by":"crossref","first-page":"1891","DOI":"10.1038\/s41467-022-29413-2","volume":"13","author":"Liu","year":"2022","journal-title":"Nat. Commun."},{"key":"D5CP01814E\/cit31\/1","doi-asserted-by":"crossref","first-page":"22725","DOI":"10.1021\/acsomega.2c02237","volume":"7","author":"Elsbaey","year":"2022","journal-title":"ACS Omega"},{"key":"D5CP01814E\/cit32\/1","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1038\/s41422-020-0356-z","volume":"30","author":"Ma","year":"2020","journal-title":"Cell Res."},{"key":"D5CP01814E\/cit33a\/1","doi-asserted-by":"crossref","first-page":"1412","DOI":"10.3390\/molecules30071412","volume":"30","author":"Minicozzi","year":"2025","journal-title":"Molecules"},{"key":"D5CP01814E\/cit33b\/1","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1007\/s11696-021-01843-0","volume":"76","author":"Arooj","year":"2022","journal-title":"Chem. Pap."},{"key":"D5CP01814E\/cit33c\/1","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1007\/s11756-021-01004-4","volume":"77","author":"Das","year":"2022","journal-title":"Biologia"},{"key":"D5CP01814E\/cit33d\/1","doi-asserted-by":"crossref","first-page":"1020","DOI":"10.1021\/acs.jcim.0c01457","volume":"61","author":"Manandhar","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit33e\/1","doi-asserted-by":"crossref","first-page":"138446","DOI":"10.1016\/j.cplett.2021.138446","volume":"770","author":"Borkotoky","year":"2021","journal-title":"Chem. Phys. Lett."},{"key":"D5CP01814E\/cit34a\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1021\/acs.accounts.2c00735","volume":"56","author":"Tan","year":"2023","journal-title":"Acc. Chem. Res."},{"key":"D5CP01814E\/cit34b\/1","doi-asserted-by":"crossref","first-page":"2268","DOI":"10.1038\/s41467-022-29915-z","volume":"13","author":"Kneller","year":"2022","journal-title":"Nat. Commun."},{"key":"D5CP01814E\/cit34c\/1","doi-asserted-by":"crossref","first-page":"4292","DOI":"10.3390\/molecules27134292","volume":"27","author":"G\u00f6hl","year":"2022","journal-title":"Molecules"},{"key":"D5CP01814E\/cit34d\/1","doi-asserted-by":"crossref","first-page":"114596","DOI":"10.1016\/j.ejmech.2022.114596","volume":"240","author":"Alugubelli","year":"2022","journal-title":"Eur. J. Med. Chem."},{"key":"D5CP01814E\/cit34e\/1","doi-asserted-by":"crossref","first-page":"370","DOI":"10.1039\/D0MD00367K","volume":"12","author":"Oerleman","year":"2021","journal-title":"RSC Med. Chem."},{"key":"D5CP01814E\/cit34f\/1","doi-asserted-by":"crossref","first-page":"4417","DOI":"10.1038\/s41467-020-18233-x","volume":"11","author":"Fu","year":"2020","journal-title":"Nat. Commun."},{"key":"D5CP01814E\/cit35\/1","doi-asserted-by":"crossref","first-page":"1589","DOI":"10.1021\/acs.biochem.4c00535","volume":"64","author":"Singh","year":"2025","journal-title":"Biochemistry"},{"key":"D5CP01814E\/cit36\/1","doi-asserted-by":"crossref","first-page":"874","DOI":"10.1021\/acs.jcim.3c01477","volume":"64","author":"Khamto","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit37\/1","doi-asserted-by":"crossref","first-page":"1319","DOI":"10.1021\/acs.jcim.3c01327","volume":"64","author":"Jin","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit38\/1","doi-asserted-by":"crossref","first-page":"3404","DOI":"10.1021\/acs.jcim.3c00105","volume":"63","author":"Samanta","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit39\/1","doi-asserted-by":"crossref","first-page":"15135","DOI":"10.1039\/D2CP05911H","volume":"25","author":"Li","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP01814E\/cit40\/1","doi-asserted-by":"crossref","first-page":"1397","DOI":"10.1056\/NEJMoa2118542","volume":"386","author":"Hammond","year":"2022","journal-title":"N. Engl. J. Med."},{"key":"D5CP01814E\/cit41\/1","doi-asserted-by":"crossref","first-page":"1586","DOI":"10.1126\/science.abl4784","volume":"374","author":"Owen","year":"2021","journal-title":"Science"},{"key":"D5CP01814E\/cit42\/1","doi-asserted-by":"crossref","first-page":"e228","DOI":"10.1002\/mco2.228","volume":"4","author":"Polato\u011flu","year":"2023","journal-title":"MedComm"},{"key":"D5CP01814E\/cit43\/1","doi-asserted-by":"crossref","first-page":"1317","DOI":"10.3390\/vaccines9111317","volume":"9","author":"Al-Karmalawy","year":"2021","journal-title":"Vaccines"},{"key":"D5CP01814E\/cit44\/1","doi-asserted-by":"crossref","first-page":"685","DOI":"10.2147\/DDDT.S354841","volume":"16","author":"Ashour","year":"2022","journal-title":"Drug Des., Dev. Ther."},{"key":"D5CP01814E\/cit45a\/1","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1038\/s41573-025-01164-x","volume":"24","author":"Tanoli","year":"2025","journal-title":"Nat. Rev. Drug Discovery"},{"key":"D5CP01814E\/cit45b\/1","doi-asserted-by":"crossref","first-page":"1755","DOI":"10.1038\/s41467-025-56690-4","volume":"16","author":"Cummings","year":"2025","journal-title":"Nat. Commun."},{"key":"D5CP01814E\/cit45c\/1","doi-asserted-by":"crossref","first-page":"117862","DOI":"10.1016\/j.biopha.2025.117862","volume":"183","author":"Salvad\u00e8","year":"2025","journal-title":"Biomed. Pharmacother."},{"key":"D5CP01814E\/cit45d\/1","doi-asserted-by":"crossref","first-page":"1907","DOI":"10.1021\/acsmedchemlett.4c00358","volume":"15","author":"Wankhade","year":"2024","journal-title":"ACS Med. Chem. Lett."},{"key":"D5CP01814E\/cit46a\/1","doi-asserted-by":"crossref","first-page":"554","DOI":"10.1007\/BF02980131","volume":"27","author":"Min","year":"2004","journal-title":"Arch. Pharm. Res."},{"key":"D5CP01814E\/cit46b\/1","doi-asserted-by":"crossref","first-page":"640","DOI":"10.1007\/BF02980164","volume":"27","author":"Joung","year":"2004","journal-title":"Arch. Pharm. Res."},{"key":"D5CP01814E\/cit47\/1","doi-asserted-by":"crossref","first-page":"1891","DOI":"10.1002\/ijc.23295","volume":"122","author":"Deubzer","year":"2008","journal-title":"Int. J. Cancer"},{"key":"D5CP01814E\/cit48a\/1","doi-asserted-by":"crossref","first-page":"811","DOI":"10.3390\/ijms23020811","volume":"23","author":"Bragina","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"D5CP01814E\/cit48b\/1","doi-asserted-by":"crossref","first-page":"1399","DOI":"10.1021\/acs.jcim.6b00174","volume":"56","author":"Zoete","year":"2016","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit49\/1","unstructured":"https:\/\/www.chembridge.com"},{"key":"D5CP01814E\/cit50\/1","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","volume":"40","author":"Gaulton","year":"2012","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit51\/1","doi-asserted-by":"crossref","first-page":"D344","DOI":"10.1093\/nar\/gkm791","volume":"36","author":"Degtyarenko","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit52\/1","doi-asserted-by":"crossref","first-page":"D668","DOI":"10.1093\/nar\/gkj067","volume":"34","author":"Wishart","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit53\/1","doi-asserted-by":"crossref","first-page":"2153","DOI":"10.1093\/bioinformatics\/bth214","volume":"20","author":"Feng","year":"2004","journal-title":"Bioinformatics"},{"key":"D5CP01814E\/cit54\/1","doi-asserted-by":"crossref","first-page":"3035","DOI":"10.1093\/bioinformatics\/btv302","volume":"31","author":"Chan","year":"2015","journal-title":"Bioinformatics"},{"key":"D5CP01814E\/cit55\/1","doi-asserted-by":"crossref","first-page":"D521","DOI":"10.1093\/nar\/gkl923","volume":"35","author":"Wishart","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit56\/1","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit57\/1","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"D5CP01814E\/cit58\/1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit59\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Cheminf."},{"key":"D5CP01814E\/cit60a\/1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit60b\/1","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<520::AID-JCC2>3.0.CO;2-W","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit60c\/1","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<553::AID-JCC3>3.0.CO;2-T","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit60d\/1","first-page":"587","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit60e\/1","doi-asserted-by":"crossref","first-page":"616","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<616::AID-JCC5>3.0.CO;2-X","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit61\/1","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit62\/1","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris","year":"1998","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit63\/1","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1002\/jcc.20634","volume":"28","author":"Huey","year":"2007","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit64\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1287\/moor.6.1.19","volume":"6","author":"Solis","year":"1981","journal-title":"Math. Oper. Res."},{"key":"D5CP01814E\/cit65\/1","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"16","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit66\/1","volume-title":"The PyMOL molecular graphics system","author":"DeLano","year":"2002","unstructured":"W. L.DeLano ,  The PyMOL molecular graphics system ,  DeLano Scientific ,  San Carlos, CA ,  2002 , vol. 571"},{"key":"D5CP01814E\/cit67\/1","doi-asserted-by":"crossref","first-page":"2778","DOI":"10.1021\/ci200227u","volume":"51","author":"Laskowski","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit68\/1","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"Friesner","year":"2006","journal-title":"J. Med.\nChem."},{"key":"D5CP01814E\/cit69\/1","doi-asserted-by":"crossref","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"Kumari","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit70a\/1","doi-asserted-by":"crossref","first-page":"9433","DOI":"10.1021\/acs.jcim.4c01190","volume":"64","author":"Forouzesh","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit70b\/1","doi-asserted-by":"crossref","first-page":"2383","DOI":"10.3390\/molecules26082383","volume":"26","author":"Forouzesh","year":"2021","journal-title":"Molecules"},{"key":"D5CP01814E\/cit70c\/1","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.24011","volume":"36","author":"Su","year":"2015","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit71a\/1","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1021\/cn400197x","volume":"5","author":"Zhang","year":"2014","journal-title":"ACS Chem. Neurosci."},{"key":"D5CP01814E\/cit71b\/1","doi-asserted-by":"crossref","first-page":"L07","DOI":"10.1529\/biophysj.108.132696","volume":"95","author":"Best","year":"2008","journal-title":"Biophys. J."},{"key":"D5CP01814E\/cit72a\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"D5CP01814E\/cit72b\/1","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"Van Der Spoel","year":"2005","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit73a\/1","doi-asserted-by":"crossref","first-page":"6474","DOI":"10.1021\/jp003919d","volume":"105","author":"Kaminski","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"D5CP01814E\/cit73b\/1","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP01814E\/cit74a\/1","doi-asserted-by":"crossref","first-page":"3864","DOI":"10.1021\/acs.jpcb.7b00272","volume":"121","author":"Dodda","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"D5CP01814E\/cit74b\/1","doi-asserted-by":"crossref","first-page":"W331","DOI":"10.1093\/nar\/gkx312","volume":"45","author":"Dodda","year":"2017","journal-title":"Nucleic Acids Res."},{"key":"D5CP01814E\/cit74c\/1","doi-asserted-by":"crossref","first-page":"6665","DOI":"10.1073\/pnas.0408037102","volume":"102","author":"Jorgensen","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP01814E\/cit75\/1","doi-asserted-by":"crossref","first-page":"9954","DOI":"10.1021\/jp003020w","volume":"105","author":"Mark","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"D5CP01814E\/cit76a\/1","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/ct200133y","volume":"7","author":"S\u00f8ndergaard","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP01814E\/cit76b\/1","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1002\/prot.20660","volume":"61","author":"Li","year":"2005","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D5CP01814E\/cit77\/1","doi-asserted-by":"crossref","first-page":"1769","DOI":"10.1021\/acs.biochem.0c00160","volume":"59","author":"Nutho","year":"2020","journal-title":"Biochemistry"},{"key":"D5CP01814E\/cit78\/1","doi-asserted-by":"crossref","first-page":"014101","DOI":"10.1063\/1.2408420","volume":"126","author":"Bussi","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit79\/1","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","volume":"52","author":"Parrinello","year":"1981","journal-title":"J. Appl. Phys."},{"key":"D5CP01814E\/cit80a\/1","doi-asserted-by":"crossref","first-page":"4069","DOI":"10.1063\/1.449071","volume":"83","author":"Evans","year":"1985","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit80b\/1","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"Nos\u00e9","year":"1984","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit81\/1","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit82\/1","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1002\/jcc.540130805","volume":"13","author":"Miyamoto","year":"1992","journal-title":"J. Comput. Chem."},{"key":"D5CP01814E\/cit83a\/1","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"Essmann","year":"1995","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit83b\/1","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit84a\/1","doi-asserted-by":"crossref","first-page":"487","DOI":"10.1002\/prot.10144","volume":"48","author":"Smith","year":"2002","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"D5CP01814E\/cit84b\/1","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1002\/(SICI)1521-3773(19990115)38:1\/2<236::AID-ANIE236>3.0.CO;2-M","volume":"38","author":"Daura","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5CP01814E\/cit85a\/1","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1002\/prot.340170408","volume":"17","author":"Amadei","year":"1993","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"D5CP01814E\/cit85b\/1","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1002\/prot.340110305","volume":"11","author":"Ichiye","year":"1991","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"D5CP01814E\/cit86a\/1","doi-asserted-by":"crossref","first-page":"e202202561","DOI":"10.1002\/slct.202202561","volume":"7","author":"Kaur","year":"2022","journal-title":"ChemistrySelect"},{"key":"D5CP01814E\/cit86b\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1007\/s00894-009-0518-x","volume":"16","author":"Liu","year":"2010","journal-title":"J. Mol. Model."},{"key":"D5CP01814E\/cit87a\/1","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1016\/j.jmgm.2009.01.006","volume":"27","author":"Papaleo","year":"2009","journal-title":"J. Mol. Graphics Modell."},{"key":"D5CP01814E\/cit87b\/1","doi-asserted-by":"crossref","first-page":"245102","DOI":"10.1063\/1.2945165","volume":"128","author":"Altis","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D5CP01814E\/cit88\/1","doi-asserted-by":"crossref","first-page":"1552","DOI":"10.1021\/ci500161d","volume":"54","author":"Seifert","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit89\/1","doi-asserted-by":"crossref","first-page":"2104","DOI":"10.1021\/acs.jcim.2c01309","volume":"63","author":"Khamto","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP01814E\/cit90\/1","doi-asserted-by":"crossref","first-page":"e0269563","DOI":"10.1371\/journal.pone.0269563","volume":"17","author":"Sanachai","year":"2022","journal-title":"PLoS One"},{"key":"D5CP01814E\/cit91\/1","doi-asserted-by":"crossref","first-page":"110352","DOI":"10.1016\/j.cbi.2023.110352","volume":"371","author":"Shao","year":"2023","journal-title":"Chem.-Biol. Interact."},{"key":"D5CP01814E\/cit92\/1","doi-asserted-by":"crossref","first-page":"2249","DOI":"10.1021\/acs.jpcb.3c05564","volume":"128","author":"Handa","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"D5CP01814E\/cit93\/1","doi-asserted-by":"crossref","first-page":"1503","DOI":"10.1038\/s41598-022-05349-x","volume":"12","author":"Sen","year":"2022","journal-title":"Sci. Rep."},{"key":"D5CP01814E\/cit94\/1","doi-asserted-by":"crossref","first-page":"e202405037","DOI":"10.1002\/slct.202405037","volume":"10","author":"Han","year":"2025","journal-title":"ChemistrySelect"},{"key":"D5CP01814E\/cit95\/1","doi-asserted-by":"crossref","first-page":"22129","DOI":"10.1039\/D2CP03446H","volume":"24","author":"Li","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP01814E\/cit96a\/1","doi-asserted-by":"crossref","first-page":"652","DOI":"10.1002\/pro.2449","volume":"23","author":"Pace","year":"2014","journal-title":"Protein Sci."},{"key":"D5CP01814E\/cit96b\/1","doi-asserted-by":"crossref","first-page":"1266","DOI":"10.1038\/nature06977","volume":"453","author":"Joh","year":"2008","journal-title":"Nature"},{"key":"D5CP01814E\/cit97a\/1","first-page":"1941","volume":"7","author":"Brosch","year":"1995","journal-title":"Plant Cell"},{"key":"D5CP01814E\/cit97b\/1","doi-asserted-by":"crossref","first-page":"1406","DOI":"10.1016\/j.phytochem.2006.05.033","volume":"67","author":"Walton","year":"2006","journal-title":"Phytochemistry"},{"key":"D5CP01814E\/cit97c\/1","doi-asserted-by":"crossref","first-page":"258","DOI":"10.1016\/j.jbiotec.2006.01.030","volume":"124","author":"Hildmann","year":"2006","journal-title":"J. Biotechnol."},{"key":"D5CP01814E\/cit98\/1","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1104\/pp.48.6.756","volume":"48","author":"Pringle","year":"1971","journal-title":"Plant Physiol."},{"key":"D5CP01814E\/cit99\/1","doi-asserted-by":"crossref","first-page":"5381","DOI":"10.1016\/S0040-4039(00)85846-3","volume":"23","author":"Gross","year":"1982","journal-title":"Tetrahedron Lett."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2025\/CP\/D5CP01814E","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T04:59:09Z","timestamp":1782968349000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/27\/37\/19877-19897\/886681"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":136,"journal-issue":{"issue":"37","published-print":{"date-parts":[[2025,9,24]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp01814e","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D5CP01814E\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v3\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v1\/review3","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v3\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP01814E\/v2\/decision1","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]}}}