{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T05:25:07Z","timestamp":1777267507461,"version":"3.51.4"},"reference-count":94,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T00:00:00Z","timestamp":1676851200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T00:00:00Z","timestamp":1676851200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T00:00:00Z","timestamp":1676851200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004901","name":"Funda??o de Amparo ? Pesquisa do Estado de Minas Gerais","doi-asserted-by":"publisher","award":["REDE-00140-16"],"award-info":[{"award-number":["REDE-00140-16"]}],"id":[{"id":"10.13039\/501100004901","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["305182\/2021-8"],"award-info":[{"award-number":["305182\/2021-8"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["310197\/2021-0"],"award-info":[{"award-number":["310197\/2021-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["440049\/2020-2"],"award-info":[{"award-number":["440049\/2020-2"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["88887.683330\/2022-00"],"award-info":[{"award-number":["88887.683330\/2022-00"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,3,13]]},"DOI":"10.1021\/acs.jcim.2c01566","type":"journal-article","created":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T08:53:42Z","timestamp":1676883222000},"page":"1506-1520","source":"Crossref","is-referenced-by-count":11,"title":["Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise Mechanism"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7747-6782","authenticated-orcid":true,"given":"Luan Carvalho","family":"Martins","sequence":"first","affiliation":[{"name":"Molecular Modeling and Drug Design Laboratory, Institute for Biological Sciences, Federal University of Minas Gerais, 6627, Ant\u00f4nio Carlos Avenue, 31270-901 Belo Horizonte, MG, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Renata Barbosa","family":"de Oliveira","sequence":"additional","affiliation":[{"name":"Pharmaceutical Products Department, Faculty of Pharmacy, Federal University of Minas Gerais, 6627, Ant\u00f4nio Carlos Avenue, 31270-901 Belo Horizonte, MG, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7270-1517","authenticated-orcid":true,"given":"Jer\u00f4nimo","family":"Lameira","sequence":"additional","affiliation":[{"name":"Institute of Biological Sciences, Federal University of Par\u00e1, 66075-110 Bel\u00e9m, Par\u00e1, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3324-0601","authenticated-orcid":true,"given":"Rafaela Salgado","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Molecular Modeling and Drug Design Laboratory, Institute for Biological Sciences, Federal University of Minas Gerais, 6627, Ant\u00f4nio Carlos Avenue, 31270-901 Belo Horizonte, MG, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,2,20]]},"reference":[{"key":"ref1\/cit1","unstructured":"World Health Organization.  Integrating Neglected Tropical Diseases into Global Health and Development:\nFourth WHO Report on Neglected Tropical Diseases; WHO, 2017."},{"key":"ref2\/cit2","unstructured":"Global\nBurden of Disease Collaborative Network.  Global Burden of Disease Study 2019 (GBD 2019) Reference\nLife Table; Institute for Health Metrics\nand Evaluation (IHME), 2021."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(01)00065-2"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMoa1507574"},{"key":"ref5\/cit5","first-page":"1","volume-title":"Burger\u2019s Medicinal Chemistry and Drug Discovery","author":"Caffrey C. R.","year":"2021"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.2174\/1568026621666210331152702"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1590\/0074-02760210385"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-6851(01)00438-8"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1128\/IAI.72.10.5892-5902.2004"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1128\/IAI.70.9.5065-5074.2002"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1002\/9783527694082.ch5","volume-title":"Comprehensive Analysis of Parasite Biology: From Metabolism to Drug Discovery","author":"da Silva E. B.","year":"2016"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.49.12.5160-5161.2005"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00436-07"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1084\/jem.188.4.725"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2014.05.077"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2004.10.023"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(01)00566-2"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01870"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jm401709b"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2017.02.009"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c01151"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2022.116708"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2015.06.048"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm010459j"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pntd.0003916"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00628"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-022-00542-z"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2013.04.022"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1007\/s00044-014-1036-7"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2021.116211"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jm901069a"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2021.116213"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0077460"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2010.09.026"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.105799"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2016.08.011"},{"key":"ref37\/cit37","unstructured":"Drugs for Neglected Diseases Initiative.  K777 (Chagas)\u2500DNDi, 2015. http:\/\/www.dndi.org\/diseases-projects\/portfolio\/completed-projects\/k777\/ (accessed Dec 11, 2015)."},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.01855-13"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.10.108"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.04601-14"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(76)90311-9"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/bi501551g"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP03320J"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201904513"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00847"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01138"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2007.11.012"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25092064"},{"key":"ref49\/cit49","series-title":"Annual Reports in Medicinal Chemistry","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/bs.armc.2020.11.001","volume-title":"The Design of Covalent-Based Inhibitors","volume":"56","author":"McWhirter C.","year":"2021"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/0006-2952(73)90196-2"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3280"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2015.09.014"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00049"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006002"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref58\/cit58","unstructured":"Case, D. A.; Berryman, J. T.; Betz, R. M.; Cerutti, D. S.; Cheatham, T. E.; Darden, T. A.; Duke, R. E.; Giese, T. J.; Gohlke, H.; Goetz, A. W.; Homeyer, N.; Izadi, S.; Janowski, P.; Kaus, J.; Kovalenko, A.; Lee, T. S.; LeGrand, S.; Li, P.; Luchko, T.; Luo, R.; Madej, B.; Merz, K. M.; Monard, G.; Needham, P.; Nguyen, H.; Nguyen, H. T.; Omelyan, I.; Onufriev, A.; Roe, D. R.; Roitberg, A.; Salomon-Ferrer, R.; Simmerling, C. L.; Smith, W.; Swails, J.; Walker, R. C.; Wang, J.; Wolf, R. M.; Wu, X.; York, D. M.; Kollman, P. A. AMBER 2018; University of California, 2018."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref62\/cit62","unstructured":"Grossfield, A. WHAM: The Weighted Histogram Analysis Method. http:\/\/membrane.urmc.rochester.edu\/wordpress\/?page_id=126."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/BF01386390"},{"key":"ref64\/cit64","unstructured":"RDKit: Open-Source Cheminformatics, 2020. http:\/\/www.rdkit.org."},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00654"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/jp046577a"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.1542875"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1177\/1087057116671509"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/ja026939x"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2019.00798"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00557"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0112-3"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2020-0057"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pntd.0002370"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/jm901633v"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c02063"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560060801"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M513331200"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.7b01250"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23123054"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b01934"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1007\/s00044-018-2280-z"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26768"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/ja00326a036"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/ja9924039"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.131383"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2015.03.064"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2016.1176603"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00294"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms10227"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1126\/science.2646716"},{"key":"ref93\/cit93","series-title":"RSC Biomolecular Sciences","doi-asserted-by":"crossref","DOI":"10.1039\/9781847559975","volume-title":"Quantum Tunnelling in Enzyme-Catalysed Reactions","author":"Allemann R. K.","year":"2009"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/cr050308e"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01566","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c01566","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,13]],"date-time":"2023-03-13T08:31:08Z","timestamp":1678696268000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c01566"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,2,20]]},"references-count":94,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2023,3,13]]}},"alternative-id":["10.1021\/acs.jcim.2c01566"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c01566","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,2,20]]}}}