{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T19:35:51Z","timestamp":1783452951148,"version":"3.55.0"},"reference-count":104,"publisher":"Royal Society of Chemistry (RSC)","issue":"3","license":[{"start":{"date-parts":[[2026,12,31]],"date-time":"2026-12-31T00:00:00Z","timestamp":1798675200000},"content-version":"am","delay-in-days":364,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100002713","name":"Imam Mohammed Ibn Saud Islamic University","doi-asserted-by":"publisher","award":["IMSIU-DDRSP2501"],"award-info":[{"award-number":["IMSIU-DDRSP2501"]}],"id":[{"id":"10.13039\/501100002713","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                    Trimethoxyflavan derivatives 1\u201324 were evaluated against NSCLC\n                    <jats:italic>via<\/jats:italic>\n                    an integrated\n                    <jats:italic>in silico<\/jats:italic>\n                    approach involving molecular docking, MD simulations, MM\/PBSA, DFT, and ADMET profiling to determine their structure-based therapeutic potential.\n                  <\/jats:p>","DOI":"10.1039\/d5cp03925h","type":"journal-article","created":{"date-parts":[[2025,12,31]],"date-time":"2025-12-31T20:01:23Z","timestamp":1767211283000},"page":"2467-2489","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Lung cancer targeting by trimethoxy flavans: a molecular simulation study"],"prefix":"10.1039","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-2782-8707","authenticated-orcid":false,"given":"Syed Ahmed","family":"Tasnim","sequence":"first","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka-1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Humaera Noor","family":"Suha","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka-1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saiyara E.","family":"Nawar","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka-1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mansour H.","family":"Almatarneh","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ashraf M.","family":"Al-Msiedeen","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sahar","family":"Abdalla","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5308-2482","authenticated-orcid":false,"given":"Istiak","family":"Hossain","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka-1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md Ahsan Ul","family":"Bari","sequence":"additional","affiliation":[{"name":"Department of Life Sciences, Independent University Bangladesh (IUB), Plot 16 Block B, Bashundhara R\/A, Dhaka, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raymond A.","family":"Poirier","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Memorial University, St. John's, Newfoundland A1B 3X5, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kabir M.","family":"Uddin","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Microbiology, North South University, Bashundhara, Dhaka-1229, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D5CP03925H\/cit1\/1","unstructured":"World Health Organization, Cancer,  https:\/\/www.who.int\/news-room\/fact-sheets\/detail\/cancer  (accessed August 12, 2024)"},{"key":"D5CP03925H\/cit2\/1","unstructured":"National Cancer Institute, Cancer statistics,  https:\/\/www.cancer.gov\/about-cancer\/understanding\/statistics  (accessed August 12, 2024)"},{"key":"D5CP03925H\/cit3\/1","unstructured":"American Cancer Society, Non-small cell lung cancer treatment by stage,  https:\/\/www.cancer.org\/cancer\/types\/lung-cancer\/treating-non-small-cell\/by-stage.html  (accessed August 12, 2024)"},{"key":"D5CP03925H\/cit4\/1","unstructured":"Cancer Research UK, Treatment options for non-small cell lung cancer (NSCLC),  https:\/\/www.cancerresearchuk.org\/about-cancer\/lung-cancer\/treatment\/non-small-cell-lung-cancer  (accessed August 12, 2024)"},{"key":"D5CP03925H\/cit5\/1","unstructured":"National Cancer Institute, PDQ Adult Treatment Editorial Board, Non-small cell lung cancer treatment (PDQ\u00ae): Patient version, in PDQ Cancer Information Summaries [Internet], National Cancer Institute, Bethesda, MD, 2002\u2013 (updated August 27, 2021), PMID: 26389355,  https:\/\/www.cancer.gov\/types\/lung\/patient\/non-small-cell-lung-treatment-pdq  (accessed August 12, 2024)"},{"key":"D5CP03925H\/cit6\/1","doi-asserted-by":"publisher","first-page":"945102","DOI":"10.3389\/fonc.2022.945102","volume":"12","author":"Guo","year":"2022","journal-title":"Front. Oncol."},{"key":"D5CP03925H\/cit7\/1","doi-asserted-by":"publisher","first-page":"620","DOI":"10.1200\/JCO.2009.23.8485","volume":"28","author":"Chrischilles","year":"2010","journal-title":"J. Clin. Oncol."},{"key":"D5CP03925H\/cit8\/1","doi-asserted-by":"publisher","first-page":"28","DOI":"10.3816\/CLC.2009.N.004","volume":"10","author":"Ricciardi","year":"2009","journal-title":"Clin. Lung Cancer"},{"key":"D5CP03925H\/cit9\/1","doi-asserted-by":"publisher","first-page":"108353","DOI":"10.1016\/j.intimp.2021.108353","volume":"102","author":"Zhou","year":"2022","journal-title":"Int. Immunopharmacol."},{"key":"D5CP03925H\/cit10\/1","doi-asserted-by":"publisher","first-page":"401","DOI":"10.3390\/ijms21020401","volume":"21","author":"Costea","year":"2020","journal-title":"Int. J. Mol. Sci."},{"key":"D5CP03925H\/cit11\/1","doi-asserted-by":"publisher","first-page":"4291","DOI":"10.3390\/ijms20174291","volume":"20","author":"Zanoaga","year":"2019","journal-title":"Int. J. Mol. Sci."},{"key":"D5CP03925H\/cit12\/1","doi-asserted-by":"publisher","first-page":"457","DOI":"10.3390\/nu12020457","volume":"12","author":"Kopustinskiene","year":"2020","journal-title":"Nutrients"},{"key":"D5CP03925H\/cit13\/1","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1016\/B978-0-12-817890-4.00020-2","volume-title":"Phytochemicals as Lead Compounds for New Drug Discovery","author":"Kushwaha","year":"2020","unstructured":"P. P.Kushwaha ,  P. S.Vardhan ,  P.Kumari ,  A. G.Mtewa  and  S.Kumar ,  Phytochemicals as Lead Compounds for New Drug Discovery ,  Elsevier ,  2020 ,  pp. 305\u2013316 10.1016\/B978-0-12-817890-4.00020-2"},{"key":"D5CP03925H\/cit14\/1","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1002\/mnfr.200700137","volume":"52","author":"Aron","year":"2008","journal-title":"Mol. Nutr. Food Res."},{"key":"D5CP03925H\/cit15\/1","doi-asserted-by":"publisher","first-page":"1995","DOI":"10.1016\/S0271-5317(98)00169-9","volume":"18","author":"Peterson","year":"1998","journal-title":"Nutr. Res."},{"key":"D5CP03925H\/cit16\/1","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1146\/annurev-food-022510-133725","volume":"2","author":"Neilson","year":"2011","journal-title":"Annu. Rev. Food Sci. Technol."},{"key":"D5CP03925H\/cit17\/1","doi-asserted-by":"publisher","first-page":"964","DOI":"10.1080\/01635581.2012.717677","volume":"64","author":"Christensen","year":"2012","journal-title":"Nutr. Cancer"},{"key":"D5CP03925H\/cit18\/1","doi-asserted-by":"publisher","first-page":"1035","DOI":"10.1021\/np9904509","volume":"63","author":"Pietta","year":"2000","journal-title":"J. Nat. Prod."},{"key":"D5CP03925H\/cit19\/1","doi-asserted-by":"publisher","first-page":"28","DOI":"10.3390\/cancers11010028","volume":"11","author":"Abotaleb","year":"2019","journal-title":"Cancers"},{"key":"D5CP03925H\/cit20\/1","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1186\/s12935-019-0981-0","volume":"19","author":"Wang","year":"2019","journal-title":"Cancer Cell Int."},{"key":"D5CP03925H\/cit21\/1","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1002\/iub.1332","volume":"66","author":"Mena","year":"2014","journal-title":"IUBMB Life"},{"key":"D5CP03925H\/cit22\/1","doi-asserted-by":"publisher","first-page":"651","DOI":"10.1007\/s12013-011-9251-z","volume":"61","author":"Gacche","year":"2011","journal-title":"Cell Biochem. Biophys."},{"key":"D5CP03925H\/cit23\/1","doi-asserted-by":"publisher","first-page":"1246","DOI":"10.1021\/acs.jcim.6b00138","volume":"57","author":"Dolatkhah","year":"2017","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP03925H\/cit24\/1","doi-asserted-by":"publisher","first-page":"1177932218821371","DOI":"10.1177\/1177932218821371","volume":"13","author":"Iheagwam","year":"2019","journal-title":"Bioinf.\nBiol. Insights"},{"key":"D5CP03925H\/cit25\/1","doi-asserted-by":"publisher","first-page":"391","DOI":"10.1021\/acsomega.2c04837","volume":"8","author":"Rathod","year":"2023","journal-title":"ACS Omega"},{"key":"D5CP03925H\/cit26\/1","doi-asserted-by":"publisher","first-page":"1573","DOI":"10.5530\/pj.2020.12.215","volume":"12","author":"Manurung","year":"2020","journal-title":"Pharmacogn. J."},{"key":"D5CP03925H\/cit27\/1","doi-asserted-by":"publisher","first-page":"101227","DOI":"10.1016\/j.jics.2024.101227","volume":"101","author":"Ali","year":"2024","journal-title":"J. Indian Chem. Soc."},{"key":"D5CP03925H\/cit28\/1","doi-asserted-by":"publisher","first-page":"7835","DOI":"10.1080\/07391102.2022.2126397","volume":"41","author":"Biharee","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"D5CP03925H\/cit29\/1","doi-asserted-by":"publisher","first-page":"115421","DOI":"10.1016\/j.ejmech.2023.115421","volume":"256","author":"Hassan","year":"2023","journal-title":"Eur. J. Med. Chem."},{"key":"D5CP03925H\/cit31\/1","doi-asserted-by":"publisher","first-page":"e26059","DOI":"10.1002\/qua.26059","volume":"120","author":"Uddin","year":"2020","journal-title":"Int. J. Quantum Chem."},{"key":"D5CP03925H\/cit32\/1","doi-asserted-by":"publisher","first-page":"25817","DOI":"10.1021\/acsomega.3c01123","volume":"8","author":"Uddin","year":"2023","journal-title":"ACS Omega"},{"key":"D5CP03925H\/cit34\/1","doi-asserted-by":"publisher","first-page":"4606","DOI":"10.3390\/molecules27144606","volume":"27","author":"Elkaeed","year":"2022","journal-title":"Molecules"},{"key":"D5CP03925H\/cit35\/1","doi-asserted-by":"publisher","first-page":"1922","DOI":"10.1021\/ja983494x","volume":"121","author":"Parr","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP03925H\/cit36\/1","doi-asserted-by":"publisher","first-page":"5005","DOI":"10.1021\/om00036a047","volume":"12","author":"Chamizo","year":"1993","journal-title":"Organometallics"},{"key":"D5CP03925H\/cit37\/1","doi-asserted-by":"publisher","first-page":"660","DOI":"10.1021\/ed037p660.1","volume":"37","author":"Alberty","year":"1960","journal-title":"J. Chem. Educ."},{"key":"D5CP03925H\/cit38\/1","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"D5CP03925H\/cit39\/1","doi-asserted-by":"publisher","first-page":"D1388","DOI":"10.1093\/nar\/gkaa971","volume":"49","author":"Kim","year":"2021","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit40\/1","doi-asserted-by":"publisher","first-page":"1067","DOI":"10.1093\/bioinformatics\/bty707","volume":"35","author":"Yang","year":"2019","journal-title":"Bioinformatics"},{"key":"D5CP03925H\/cit41\/1","doi-asserted-by":"publisher","first-page":"1832","DOI":"10.1007\/s11172-017-1954-x","volume":"66","author":"Druzhilovskiy","year":"2017","journal-title":"Russ. Chem. Bull."},{"key":"D5CP03925H\/cit42\/1","doi-asserted-by":"publisher","first-page":"D1202","DOI":"10.1093\/nar\/gkv951","volume":"44","author":"Kim","year":"2016","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit43\/1","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_16","volume-title":"Chemical Biology: Methods and Protocols","author":"Dallakyan","year":"2015","unstructured":"S.Dallakyan  and  A. J.Olson , in  Chemical Biology: Methods and Protocols , ed.  J. E. Hempel ,  C. H. Williams  and  C. C. Hong ,  Springer ,  New York ,  2015 ,  pp. 243\u2013250 10.1007\/978-1-4939-2269-7_16"},{"key":"D5CP03925H\/cit44\/1","doi-asserted-by":"publisher","first-page":"D439","DOI":"10.1093\/nar\/gkab1061","volume":"50","author":"Varadi","year":"2022","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit45\/1","doi-asserted-by":"publisher","first-page":"569","DOI":"10.1021\/acs.jchemed.5b00404","volume":"93","author":"Zardecki","year":"2016","journal-title":"J. Chem. Educ."},{"key":"D5CP03925H\/cit46\/1","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit47\/1","doi-asserted-by":"publisher","first-page":"198","DOI":"10.1038\/s42003-021-02100-6","volume":"4","author":"Horie","year":"2021","journal-title":"Commun. Biol."},{"key":"D5CP03925H\/cit48\/1","doi-asserted-by":"publisher","first-page":"2345","DOI":"10.3390\/antiox11122345","volume":"11","author":"Fan","year":"2022","journal-title":"Antioxidants"},{"key":"D5CP03925H\/cit49\/1","doi-asserted-by":"publisher","first-page":"1304","DOI":"10.1016\/j.freeradbiomed.2009.07.035","volume":"47","author":"Kaspar","year":"2009","journal-title":"Free Radical Biol. Med."},{"key":"D5CP03925H\/cit50\/1","doi-asserted-by":"publisher","first-page":"6635460","DOI":"10.1155\/2021\/6635460","author":"Yu","year":"2021","journal-title":"Oxid. Med. Cell. Longevity"},{"key":"D5CP03925H\/cit51\/1","doi-asserted-by":"publisher","first-page":"909","DOI":"10.1152\/japplphysiol.00061.2013","volume":"115","author":"Trappe","year":"2013","journal-title":"J. Appl. Physiol."},{"key":"D5CP03925H\/cit52\/1","doi-asserted-by":"publisher","first-page":"1735","DOI":"10.2353\/ajpath.2009.080709","volume":"174","author":"Mohri","year":"2009","journal-title":"Am. J. Pathol."},{"key":"D5CP03925H\/cit53\/1","doi-asserted-by":"publisher","first-page":"114","DOI":"10.1016\/j.nbt.2012.07.001","volume":"30","author":"Dhar","year":"2013","journal-title":"New Biotechnol."},{"key":"D5CP03925H\/cit54\/1","doi-asserted-by":"publisher","first-page":"14132","DOI":"10.1038\/ncomms14132","volume":"8","author":"Park","year":"2017","journal-title":"Nat. Commun."},{"key":"D5CP03925H\/cit55\/1","doi-asserted-by":"publisher","first-page":"139","DOI":"10.4103\/0973-1296.177912","volume":"12","author":"Shi","year":"2016","journal-title":"Pharmacogn. Mag."},{"key":"D5CP03925H\/cit56\/1","doi-asserted-by":"publisher","first-page":"341","DOI":"10.1055\/a-2030-4078","volume":"73","author":"Patnaik","year":"2023","journal-title":"Drug Res."},{"key":"D5CP03925H\/cit57\/1","doi-asserted-by":"publisher","first-page":"490","DOI":"10.20892\/j.issn.2095-3941.2023.0137","volume":"20","author":"Du","year":"2023","journal-title":"Cancer Biol. Med."},{"key":"D5CP03925H\/cit58\/1","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1186\/s13045-024-01558-1","volume":"17","author":"Zhang","year":"2024","journal-title":"J. Hematol. Oncol."},{"key":"D5CP03925H\/cit59\/1","doi-asserted-by":"publisher","first-page":"93","DOI":"10.3390\/cancers12010093","volume":"12","author":"Alqahtani","year":"2019","journal-title":"Cancers"},{"key":"D5CP03925H\/cit60\/1","doi-asserted-by":"publisher","first-page":"733","DOI":"10.2174\/156800908786733504","volume":"8","author":"Gustin","year":"2008","journal-title":"Curr. Cancer Drug Targets"},{"key":"D5CP03925H\/cit61\/1","doi-asserted-by":"publisher","first-page":"488","DOI":"10.1016\/j.coi.2007.05.004","volume":"19","author":"Adams","year":"2007","journal-title":"Curr. Opin. Immunol."},{"key":"D5CP03925H\/cit62\/1","doi-asserted-by":"publisher","first-page":"985363","DOI":"10.3389\/fonc.2022.985363","volume":"12","author":"Qian","year":"2022","journal-title":"Front. Oncol."},{"key":"D5CP03925H\/cit63\/1","doi-asserted-by":"publisher","first-page":"183716","DOI":"10.1016\/j.bbamem.2021.183716","volume":"1863","author":"Dadsena","year":"2021","journal-title":"Biochim. Biophys. Acta, Biomembr."},{"key":"D5CP03925H\/cit64\/1","doi-asserted-by":"publisher","first-page":"181","DOI":"10.1038\/s41420-021-00599-6","volume":"7","author":"Yan","year":"2021","journal-title":"Cell Death Discovery"},{"key":"D5CP03925H\/cit65\/1","volume-title":"PostScript Language Reference Manual","author":"Adobe Systems Inc.","year":"1985","unstructured":"Adobe Systems Inc. ,  PostScript Language Reference Manual ,  Addison-Wesley ,  Reading, MA ,  1985"},{"key":"D5CP03925H\/cit66\/1","doi-asserted-by":"publisher","first-page":"2331","DOI":"10.1107\/S0567740879013220","volume":"35","author":"Allen","year":"1979","journal-title":"Acta Crystallogr., Sect. B"},{"key":"D5CP03925H\/cit67\/1","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"Bernstein","year":"1977","journal-title":"J. Mol. Biol."},{"key":"D5CP03925H\/cit68\/1","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1107\/S0108767391001071","volume":"47","author":"Engh","year":"1991","journal-title":"Acta Crystallogr., Sect. A:Found. Crystallogr."},{"key":"D5CP03925H\/cit69\/1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0022-2836(70)90219-9","volume":"52","author":"IUPAC-IUB Commission on Biochemical Nomenclature","year":"1970","journal-title":"J. Mol. Biol."},{"key":"D5CP03925H\/cit70\/1","doi-asserted-by":"publisher","first-page":"2577","DOI":"10.1002\/bip.360221211","volume":"22","author":"Kabsch","year":"1983","journal-title":"Biopolymers"},{"key":"D5CP03925H\/cit71\/1","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"Laskowski","year":"1993","journal-title":"J. Appl. Crystallogr."},{"key":"D5CP03925H\/cit72\/1","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1002\/prot.340120407","volume":"12","author":"Morris","year":"1992","journal-title":"Proteins"},{"key":"D5CP03925H\/cit73\/1","doi-asserted-by":"publisher","first-page":"1043","DOI":"10.1093\/oxfordjournals.jbchem.a121783","volume":"100","author":"Nishikawa","year":"1986","journal-title":"J. Biochem."},{"key":"D5CP03925H\/cit74\/1","doi-asserted-by":"publisher","first-page":"1511","DOI":"10.1002\/pro.5560020916","volume":"2","author":"Colovos","year":"1993","journal-title":"Protein Sci."},{"key":"D5CP03925H\/cit75\/1","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1126\/science.1853201","volume":"253","author":"Bowie","year":"1991","journal-title":"Science"},{"key":"D5CP03925H\/cit76\/1","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1038\/356083a0","volume":"356","author":"L\u00fcthy","year":"1992","journal-title":"Nature"},{"key":"D5CP03925H\/cit77\/1","doi-asserted-by":"publisher","first-page":"D364","DOI":"10.1093\/nar\/gku1028","volume":"43","author":"Touw","year":"2015","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit78\/1","doi-asserted-by":"publisher","first-page":"2577","DOI":"10.1002\/bip.360221211","volume":"22","author":"Kabsch","year":"1983","journal-title":"Biopolymers"},{"key":"D5CP03925H\/cit79\/1","unstructured":"Wikipedia Contributors, DSSP (algorithm), Wikipedia, The Free Encyclopedia,  https:\/\/en.wikipedia.org\/wiki\/DSSP_(algorithm)  (accessed Sept 15, 2023)"},{"key":"D5CP03925H\/cit80\/1","doi-asserted-by":"publisher","first-page":"355","DOI":"10.1002\/prot.340170404","volume":"17","author":"Sippl","year":"1993","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D5CP03925H\/cit81\/1","doi-asserted-by":"publisher","first-page":"W407","DOI":"10.1093\/nar\/gkm290","volume":"35","author":"Wiederstein","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit82\/1","doi-asserted-by":"publisher","first-page":"258","DOI":"10.1093\/nar\/gkg034","volume":"31","author":"von Mering","year":"2003","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit83\/1","doi-asserted-by":"publisher","first-page":"281","DOI":"10.1016\/j.jsb.2006.06.010","volume":"157","author":"Goddard","year":"2007","journal-title":"J. Struct. Biol."},{"key":"D5CP03925H\/cit84\/1","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"Van Der Spoel","year":"2005","journal-title":"J. Comput. Chem."},{"key":"D5CP03925H\/cit85\/1","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1016\/S0959-440X(02)00308-1","volume":"12","author":"Hansson","year":"2002","journal-title":"Curr. Opin. Struct. Biol."},{"key":"D5CP03925H\/cit86\/1","doi-asserted-by":"publisher","first-page":"961","DOI":"10.1021\/ct7000045","volume":"3","author":"Showalter","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP03925H\/cit87\/1","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1186\/s13321-020-00442-7","volume":"12","author":"Bray","year":"2020","journal-title":"J. Cheminf."},{"key":"D5CP03925H\/cit88\/1","doi-asserted-by":"publisher","first-page":"2164","DOI":"10.1039\/C5CP05920H","volume":"18","author":"Presti","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP03925H\/cit89\/1","doi-asserted-by":"publisher","first-page":"e27274","DOI":"10.1002\/qua.27274","volume":"124","author":"Esha","year":"2023","journal-title":"Int. J. Quantum Chem."},{"key":"D5CP03925H\/cit90\/1","doi-asserted-by":"publisher","first-page":"184102","DOI":"10.1063\/1.2779878","volume":"127","author":"Cuendet","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D5CP03925H\/cit91\/1","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1002\/cbf.3766","volume":"41","author":"Panda","year":"2023","journal-title":"Cell Biochem. Funct."},{"key":"D5CP03925H\/cit92\/1","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1007\/s11120-023-01006-0","volume":"156","author":"Biswal","year":"2023","journal-title":"Photosynth. Res."},{"key":"D5CP03925H\/cit93\/1","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1080\/07391102.2020.1808072","volume":"40","author":"Kumar","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"key":"D5CP03925H\/cit94\/1","doi-asserted-by":"publisher","first-page":"W537","DOI":"10.1093\/nar\/gky379","volume":"46","author":"Afgan","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit95\/1","doi-asserted-by":"publisher","first-page":"2695","DOI":"10.1093\/bioinformatics\/btl461","volume":"22","author":"Grant","year":"2006","journal-title":"Bioinformatics"},{"key":"D5CP03925H\/cit96\/1","doi-asserted-by":"publisher","first-page":"258","DOI":"10.1093\/nar\/gkg034","volume":"31","author":"von Mering","year":"2003","journal-title":"Nucleic Acids Res."},{"key":"D5CP03925H\/cit97\/1","doi-asserted-by":"publisher","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"Kumari","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP03925H\/cit98\/1","doi-asserted-by":"publisher","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","volume":"119","author":"Wang","year":"2019","journal-title":"Chem. Rev."},{"key":"D5CP03925H\/cit99\/1","doi-asserted-by":"publisher","first-page":"1233","DOI":"10.1080\/17460441.2021.1974196","volume":"16","author":"Tuccinardi","year":"2021","journal-title":"Expert Opin. Drug Discovery"},{"key":"D5CP03925H\/cit100\/1","doi-asserted-by":"publisher","first-page":"1971","DOI":"10.3390\/molecules25081971","volume":"25","author":"Poli","year":"2020","journal-title":"Molecules"},{"key":"D5CP03925H\/cit101\/1","doi-asserted-by":"publisher","first-page":"2419","DOI":"10.1021\/cr00021a002","volume":"93","author":"Cohen","year":"1993","journal-title":"Chem. Rev."},{"key":"D5CP03925H\/cit102\/1","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug Delivery Rev."},{"key":"D5CP03925H\/cit103\/1","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"D5CP03925H\/cit104\/1","doi-asserted-by":"publisher","first-page":"1012","DOI":"10.1021\/ci100428p","volume":"51","author":"Fukunishi","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"D5CP03925H\/cit105\/1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.imu.2016.10.001","volume":"5","author":"Gurung","year":"2016","journal-title":"Inf. Med. Unlocked"},{"key":"D5CP03925H\/cit106\/1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.4236\/cmb.2017.71001","volume":"7","author":"Shadrack","year":"2017","journal-title":"Comput. Mol. Biosci."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/CP\/D5CP03925H","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T18:28:39Z","timestamp":1783448919000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/28\/3\/2467-2489\/887604"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":104,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2026,1,21]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp03925h","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}