{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T06:41:16Z","timestamp":1771915276880,"version":"3.50.1"},"reference-count":60,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T00:00:00Z","timestamp":1753401600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["88881.507222\/2020-01"],"award-info":[{"award-number":["88881.507222\/2020-01"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Brazilian Sistema Nacional de Processamento de Alto Desempenho"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,8,11]]},"DOI":"10.1021\/acs.jcim.5c01056","type":"journal-article","created":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T11:26:12Z","timestamp":1753442772000},"page":"8249-8261","source":"Crossref","is-referenced-by-count":1,"title":["Integrating Chemo- and Bioinformatics with <i>In Vitro<\/i> Biological Assays to Discover Potential ACE2 and Mpro Inhibitors against SARS-CoV-2"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1802-1320","authenticated-orcid":true,"given":"Ryan S.","family":"Ramos","sequence":"first","affiliation":[{"name":"Graduate Program in Biotechnology and Biodiversity-Network BIONORTE","place":["Macap\u00e1, Brazil"]},{"name":"Federal University of Amap\u00e1","place":["Macap\u00e1, Brazil"]},{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences","place":["Macap\u00e1, Brazil"]},{"name":"Federal University of Amap\u00e1","place":["Macap\u00e1, Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jo\u00e3o S. N.","family":"de Souza","sequence":"additional","affiliation":[{"name":"Chemistry Department, Federal University of Piau\u00ed, Campus Universit\u00e1rio Ministro Petr\u00f4nio Portela, Av. Nossa Senhora de F\u00e1tima, Bairro Ininga, CEP: 64.049-550 Teresina, PI, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mariana H.","family":"Chaves","sequence":"additional","affiliation":[{"name":"Chemistry Department, Federal University of Piau\u00ed, Campus Universit\u00e1rio Ministro Petr\u00f4nio Portela, Av. Nossa Senhora de F\u00e1tima, Bairro Ininga, CEP: 64.049-550 Teresina, PI, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joaqu\u00edn M.","family":"Campos","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Campus of Cartuja","place":["Granada, Spain"]},{"name":"University of Granada","place":["Granada, Spain"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Willyenne M.","family":"Dantas","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Recife, Brazil"]},{"name":"Federal Rural University of Pernambuco","place":["Recife, Brazil"]},{"name":"Department of Virology, Aggeu Magalh\u00e3es Institute (IAM)","place":["Recife, Brazil"]},{"name":"Oswaldo Cruz Foundation (Fiocruz)","place":["Recife, Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lindomar J.","family":"Pena","sequence":"additional","affiliation":[{"name":"Department of Virology, Aggeu Magalh\u00e3es Institute (IAM)","place":["Recife, Brazil"]},{"name":"Oswaldo Cruz Foundation (Fiocruz)","place":["Recife, Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maracy L. D. S.","family":"Andrade","sequence":"additional","affiliation":[{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences","place":["Macap\u00e1, Brazil"]},{"name":"Federal University of Amap\u00e1","place":["Macap\u00e1, Brazil"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0271-335X","authenticated-orcid":true,"given":"Cleydson B. R.","family":"Santos","sequence":"additional","affiliation":[{"name":"Graduate Program in Biotechnology and Biodiversity-Network BIONORTE","place":["Macap\u00e1, Brazil"]},{"name":"Federal University of Amap\u00e1","place":["Macap\u00e1, Brazil"]},{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences","place":["Macap\u00e1, Brazil"]},{"name":"Federal University of Amap\u00e1","place":["Macap\u00e1, Brazil"]},{"name":"Chemistry Department, Federal University of Piau\u00ed, Campus Universit\u00e1rio Ministro Petr\u00f4nio Portela, Av. Nossa Senhora de F\u00e1tima, Bairro Ininga, CEP: 64.049-550 Teresina, PI, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,7,25]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1186\/s40001-023-01293-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.03.035"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2020.585899"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2180-5"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3390\/v14112535"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00655"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr393"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00502"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1186\/1743-422X-2-69"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa2022926"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa2023184"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c01938"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00566"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa2001017"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb4489"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2020.104787"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41422-020-0282-0"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2023.e13952"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2020.585899"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2022.03.009"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-021-04923-w"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2023.107125"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.sjbs.2021.01.040"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-020-00215-6"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.31635\/ccschem.020.202000322"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.3390\/ijms25126715"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.21577\/0103-5053.20240161"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2024.109511"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1688192"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.3390\/ph12010020"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s41584-020-0372-x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1007\/s00296-021-04868-6"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1161\/CIRCULATIONAHA.120.047521"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1080\/15563650.2020.1817479"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.ajem.2020.07.030"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23031781"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2021.09.032"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2021.111353"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2020.09.019"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2020.574720"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/s41421-020-0156-0"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01327"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00355"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c01206"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb4489"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ja0410237"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/ci049794h"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ed074p345"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.11648\/j.ijctc.20170503.11"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.3390\/pr11061722"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-34524-x"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2024.168548"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1093\/oxfordjournals.aje.a118408"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2025.156549"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.2174\/1871520622666220426103332"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01056","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01056","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,11]],"date-time":"2025-08-11T08:12:50Z","timestamp":1754899970000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01056"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,25]]},"references-count":60,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2025,8,11]]}},"alternative-id":["10.1021\/acs.jcim.5c01056"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01056","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,25]]}}}