{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T00:26:42Z","timestamp":1761092802569,"version":"build-2065373602"},"reference-count":64,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2025,10,8]],"date-time":"2025-10-08T00:00:00Z","timestamp":1759881600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100020508","name":"Universidad Cat?lica de Temuco","doi-asserted-by":"publisher","award":["412-5224"],"award-info":[{"award-number":["412-5224"]}],"id":[{"id":"10.13039\/100020508","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACS Omega"],"published-print":{"date-parts":[[2025,10,21]]},"DOI":"10.1021\/acsomega.5c07209","type":"journal-article","created":{"date-parts":[[2025,10,8]],"date-time":"2025-10-08T23:34:37Z","timestamp":1759966477000},"page":"48912-48926","source":"Crossref","is-referenced-by-count":0,"title":["In Silico Exploration of the Endocrine-Disrupting Potential of Phthalate Esters through Structural Interaction with the Human Androgen Receptor"],"prefix":"10.1021","volume":"10","author":[{"given":"Ariana","family":"Alarco-Cusi","sequence":"first","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrea","family":"Apaza-Cha\u00f1a","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Margot","family":"Paco-Chipana","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Angela Emperatriz","family":"Centeno Lopez","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fabrizio","family":"Johnson-Corrales","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Farmac\u00e9uticas, Bioqu\u00edmicas y Biotecnol\u00f3gicas","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karel","family":"Mena-Ulecia","sequence":"additional","affiliation":[{"name":"Departamento de Ciencias Biol\u00f3gicas y Qu\u0131micas, Facultad de Recursos Naturales","place":["Temuco, Chile"]},{"name":"Universidad Cat\u00f3lica de Temuco","place":["Temuco, Chile"]},{"name":"N\u00facleo de Investigaci\u00f3n en Bioproductos y Materiales Avanzados (BIOMA)","place":["Temuco, Chile"]},{"name":"Universidad Cat\u00f3lica de Temuco","place":["Temuco, Chile"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8394-4802","authenticated-orcid":true,"given":"Miguel","family":"Chavez-Fumagalli","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8791-0506","authenticated-orcid":true,"given":"Haruna Luz","family":"Barazorda-Ccahuana","sequence":"additional","affiliation":[{"name":"Computational Biology and Chemistry Research Group","place":["Arequipa, Peru"]},{"name":"Universidad Cat\u00f3lica de Santa Mar\u00eda","place":["Arequipa, Peru"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,10,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","unstructured":"Godwin, A. D. Applied Plastics Engineering Handbook, 3rd ed. Kutz, M., Ed. Plastics Design Library; William Andrew Publishing, 2024; pp 595\u2013618.","DOI":"10.1016\/B978-0-323-88667-3.00031-X"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2022.128731"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-16-8367-1_7"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.beem.2005.09.006"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.reprotox.2018.11.003"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.3390\/ijerph18041464"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/mrd.23541"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.scitotenv.2021.147371"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.reprotox.2022.02.006"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/0022-4731(89)90098-8"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1126\/science.7010602"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1210\/edrv.23.2.0460"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","unstructured":"Brinkmann, A. Androgen Action; Methods in Molecular Biology; Humana Press, 2011; Vol. 776; pp 3\u201324.","DOI":"10.1007\/978-1-61779-243-4_1"},{"key":"ref14\/cit14","first-page":"3","volume":"37","author":"Davey R. A.","year":"2016","journal-title":"Clin. Biochem. Rev."},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3390\/toxics8040115"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1292\/jvms.68.511","volume":"68","author":"Lee H.-R.","year":"2006","journal-title":"J. Vet. Med. Sci."},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.00108723"},{"key":"ref18\/cit18","first-page":"144","volume":"355","author":"Kjeldsen L. S.","year":"2012","journal-title":"Mol. Cell. Endocrinol."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"129474","DOI":"10.1016\/j.chemosphere.2020.129474","volume":"270","author":"Mart\u00ednez-Razo L. D.","year":"2021","journal-title":"Chemosphere"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1210\/en.2019-00382"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhazmat.2022.128243"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.tiv.2024.105838"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.comtox.2025.100364"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"112985","DOI":"10.1016\/j.envres.2022.112950","volume":"210","author":"Choi K.","year":"2022","journal-title":"Environ. Res."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"161023","DOI":"10.1016\/j.scitotenv.2022.161023","volume":"864","author":"Barhoumi R.","year":"2023","journal-title":"Sci. Total Environ."},{"key":"ref26\/cit26","first-page":"131614","volume":"457","author":"Xu Y.","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.ecoenv.2023.115251"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2024.168548"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-12-S1-S33"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7_19"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2007.12.006"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1039\/a806968i","volume":"28","author":"Parr R. G.","year":"1999","journal-title":"Chem. Soc. Rev."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/cr990029p"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S0031-8914(34)90011-2"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.83.22.8440"},{"volume-title":"Density-Functional Theory of Atoms and Molecules","year":"1989","author":"Parr R. G.","key":"ref36\/cit36"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp046577a"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/1.3491272"},{"volume-title":"Introduction to computational chemistry","year":"2017","author":"Jensen F.","key":"ref39\/cit39"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2017.11.019"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2007.03.023"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.2965594"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.4236\/cmb.2019.93006"},{"key":"ref44\/cit44","first-page":"4931","volume":"83","author":"Yang W.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740588"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3943"},{"volume-title":"Schr\u00f6dinger Release 2024-1","year":"2024","author":"Schr\u00f6dinger, LLC","key":"ref50\/cit50"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2007.55"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00645"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01153"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"3459","DOI":"10.1210\/jcem.84.6.5761","volume":"84","author":"McEwen B. S.","year":"1999","journal-title":"J. Clin. Endocrinol. Metab."},{"key":"ref56\/cit56","first-page":"723","volume":"3","author":"He B.","year":"2000","journal-title":"Mol. Cell"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/j.tox.2011.11.001"},{"key":"ref58\/cit58","first-page":"1532","volume":"117","author":"Meeker J. D.","year":"2009","journal-title":"Environ. Health Perspect."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00305"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1251","DOI":"10.1021\/acs.jcim.0c00890","volume":"61","author":"Sliwoski G.","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"131965","DOI":"10.1016\/j.molstruc.2021.131965","volume":"1251","author":"Patel J. S.","year":"2022","journal-title":"J. Mol. Struct."},{"key":"ref62\/cit62","first-page":"1","volume":"62","author":"Choudhary A.","year":"2020","journal-title":"Curr. Opin. Struct. Biol."},{"volume-title":"The Weak Hydrogen Bond: In Structural Chemistry and Biology","year":"2021","author":"Desiraju G. R.","key":"ref63\/cit63"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1126\/science.1219021"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c07209","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c07209","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T09:03:59Z","timestamp":1761037439000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acsomega.5c07209"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,8]]},"references-count":64,"journal-issue":{"issue":"41","published-print":{"date-parts":[[2025,10,21]]}},"alternative-id":["10.1021\/acsomega.5c07209"],"URL":"https:\/\/doi.org\/10.1021\/acsomega.5c07209","relation":{},"ISSN":["2470-1343","2470-1343"],"issn-type":[{"type":"print","value":"2470-1343"},{"type":"electronic","value":"2470-1343"}],"subject":[],"published":{"date-parts":[[2025,10,8]]}}}