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Treatment currently relies solely on nitroimidazole-class drugs, such as metronidazole and tinidazole, to which resistance is increasingly reported. When resistance or treatment failure occurs, higher doses are prescribed, which in turn heightens the risk of toxic side effects. Therefore, discovering new therapeutic options is urgently needed. To address this, quantitative structure\u2013activity relationship (QSAR) models were developed using nitroimidazole derivatives to analyze the relationship between various chemical structures and their efficacy against the parasite, selectivity between two different strains, and potential cytotoxicity against HeLa cells. Three distinct models were selected, demonstrating strong performance in both internal and external validation (external MCC values ranging from 0.583 to 0.849). These classification models were then applied to predict the biological activity of 57 nitroimidazole compounds, aiming to identify promising new candidates for treating T. vaginalis infections. Three selected hit compounds were synthesized and experimentally validated against T. vaginalis as well as HeLa cells. All compounds were active, with IC50 values ranging from 0.17 to 48.92 \u03bcM, with no cytotoxicity for HeLa cells observed at the tested concentrations, showing them to be promising candidates for preclinical evaluation.<\/jats:p>","DOI":"10.1021\/acsomega.6c05649","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T10:38:48Z","timestamp":1784803128000},"page":"45515-45527","source":"Crossref","is-referenced-by-count":0,"title":["Machine Learning\nClassification Models for the Design\nof Novel Nitroimidazole Derivatives with Anti-\n                    <i>Trichomonas vaginalis<\/i>\n                    Activity"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7480-7198","authenticated-orcid":true,"given":"Gabriel Corre\u0302a","family":"Veri\u0301ssimo","sequence":"first","affiliation":[{"name":"Universidade Federal de Minas Gerais , , Av. Anto\u0303nio Carlos 6627 , Pampulha, , ,","place":["Belo Horizonte, Minas Gerais, Brazil, 31270-901"]},{"name":"Federal University of Minas Gerais (UFMG) , , ,","place":["Belo Horizonte, Brazil, 31270-901"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anand Miranda","family":"Antoniassi","sequence":"additional","affiliation":[{"name":"Universidade Federal de Minas Gerais , , Av. Anto\u0303nio Carlos 6627 , Pampulha, , ,","place":["Belo Horizonte, Minas Gerais, Brazil, 31270-901"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laura Gonc\u0327alves","family":"Rezende","sequence":"additional","affiliation":[{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]},{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Victor Rocha","family":"Lamego","sequence":"additional","affiliation":[{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]},{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9693-8738","authenticated-orcid":true,"given":"Wanderleya Toledo","family":"dos Santos","sequence":"additional","affiliation":[{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]},{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana Cla\u0301udia Chagas","family":"de Paula","sequence":"additional","affiliation":[{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]},{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lauren Hubert","family":"Jaeger","sequence":"additional","affiliation":[{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]},{"name":"Universidade Federal de Juiz de Fora , , Rua Jose\u0301 Lourenc\u0327o Kelmer, S\/N, Campus Universita\u0301rio , Sa\u0303o Pedro, , ,","place":["Juiz de Fora, Minas Gerais, Brazil, 36036-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6933-7590","authenticated-orcid":true,"given":"Thales","family":"Kronenberger","sequence":"additional","affiliation":[{"name":"Eberhard Karls Universitat Tu\u0308bingen , , ,","place":["Tu\u0308bingen, Germany, 72076"]},{"name":"German Center for Infection Research (DZIF), Partner-Site Tu\u0308bingen , Elfriede-Aulhorn-Str. 6 , ,","place":["Tu\u0308bingen, Germany, 72076"]},{"name":"University of Eastern Finland , , ,","place":["Kuopio, Finland, 70211"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5884-2567","authenticated-orcid":true,"given":"Renata Barbosa de","family":"Oliveira","sequence":"additional","affiliation":[{"name":"Universidade Federal de Minas Gerais , , Av. Anto\u0303nio Carlos 6627 , Pampulha, , ,","place":["Belo Horizonte, Minas Gerais, Brazil, 31270-901"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9675-5907","authenticated-orcid":true,"given":"Vini\u0301cius Gonc\u0327alves","family":"Maltarollo","sequence":"additional","affiliation":[{"name":"Universidade Federal de Minas Gerais , , Av. 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Biodiversity"},{"issue":"1","key":"2026080409251283000_cit11","doi-asserted-by":"publisher","first-page":"45","DOI":"10.1017\/S0031182001008022","article-title":"Metronidazole-Resistant\nStrains of Trichomonas Vaginalis Display Increased Susceptibility\nto Oxygen","volume":"123","author":"Rasoloson","year":"2001","journal-title":"Parasitology"},{"issue":"13","key":"2026080409251283000_cit12","doi-asserted-by":"publisher","first-page":"1383","DOI":"10.1017\/S0031182020001237","article-title":"A Systematic Review\nof the Literature\non Mechanisms of 5-Nitroimidazole Resistance in Trichomonas Vaginalis","volume":"147","author":"Graves","year":"2020","journal-title":"Parasitology"},{"issue":"4","key":"2026080409251283000_cit13","doi-asserted-by":"publisher","first-page":"783","DOI":"10.1128\/CMR.17.4.783-793.2004","article-title":"Treatment of Infections Caused by Metronidazole-Resistant\nTrichomonas Vaginalis","volume":"17","author":"Cudmore","year":"2004","journal-title":"Clin. Microbiol. Rev."},{"issue":"5","key":"2026080409251283000_cit14","doi-asserted-by":"publisher","first-page":"692","DOI":"10.3390\/pathogens12050692","article-title":"Identification of\nTrichomonas Vaginalis 5-Nitroimidazole Resistance Targets","volume":"12","author":"Graves","year":"2023","journal-title":"Pathogens"},{"key":"2026080409251283000_cit15","article-title":"Metronidazole","volume-title":"StatPearls","author":"Weir","year":"2026"},{"issue":"4","key":"2026080409251283000_cit16","doi-asserted-by":"publisher","first-page":"3703","DOI":"10.1007\/s11030-024-11056-8","article-title":"A Bibliometric\nAnalysis of the Cheminformatics\/QSAR\nLiterature (2000\u20132023) for Predictive Modeling in Data Science\nUsing the SCOPUS Database","volume":"29","author":"Banerjee","year":"2025","journal-title":"Mol. Diversity"},{"issue":"19","key":"2026080409251283000_cit17","doi-asserted-by":"publisher","first-page":"9384","DOI":"10.3390\/ijms26199384","article-title":"AI-Integrated QSAR Modeling for Enhanced\nDrug Discovery: From Classical Approaches to Deep Learning and Structural\nInsight","volume":"26","author":"Koirala","year":"2025","journal-title":"Int. J. Mol. Sci."},{"issue":"3","key":"2026080409251283000_cit18","doi-asserted-by":"publisher","first-page":"61","DOI":"10.4018\/IJQSPR.20200701.oa1","article-title":"Principles\nof QSAR Modeling: Comments and Suggestions From Personal Experience","volume":"5","author":"Gramatica","year":"2020","journal-title":"Int. J. Quant. Struct.-Prop. Relatsh."},{"key":"2026080409251283000_cit19","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1016\/j.jmgm.2019.04.007","article-title":"HQSAR and\nRandom Forest-Based QSAR Models for Anti-T. Vaginalis Activities of\nNitroimidazoles Derivatives","volume":"90","author":"Veri\u0301ssimo","year":"2019","journal-title":"J. Mol. Graphics\nModell"},{"key":"2026080409251283000_cit20","doi-asserted-by":"publisher","first-page":"820","DOI":"10.1016\/j.ejmech.2016.09.006","article-title":"2-Methyl-4\/5-Nitroimidazole\nDerivatives Potentiated against Sexually Transmitted Trichomonas:\nDesign, Synthesis, Biology and 3D-QSAR Study","volume":"124","author":"Mandalapu","year":"2016","journal-title":"Eur. J. Med. Chem."},{"issue":"2","key":"2026080409251283000_cit21","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1021\/ml200161t","article-title":"Potentiating\nMetronidazole Scaffold against Resistant Trichomonas: Design, Synthesis,\nBiology and 3D\u2013QSAR Analysis","volume":"3","author":"Kumar","year":"2012","journal-title":"ACS Med.\nChem. 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