{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T21:41:50Z","timestamp":1791236510046,"version":"4.1.0"},"reference-count":66,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2023,3,3]],"date-time":"2023-03-03T00:00:00Z","timestamp":1677801600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Secretaria de Investigaci\u00f3n y Posgrado del Instituto Politecnico Nacional","award":["20220935"],"award-info":[{"award-number":["20220935"]}]},{"name":"Secretaria de Investigaci\u00f3n y Posgrado del Instituto Politecnico Nacional","award":["20230935"],"award-info":[{"award-number":["20230935"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Leishmania mexicana (L. mexicana) is a causal agent of cutaneous leishmaniasis (CL), a \u201cNeglected disease\u201d, for which the search for new drugs is a priority. Benzimidazole is a scaffold used to develop antiparasitic drugs; therefore, it is interesting molecule against L. mexicana. In this work, a ligand-based virtual screening (LBVS) of the ZINC15 database was performed. Subsequently, molecular docking was used to predict the compounds with potential binding at the dimer interface of triosephosphate isomerase (TIM) of L. mexicana (LmTIM). Compounds were selected on binding patterns, cost, and commercial availability for in vitro assays against L. mexicana blood promastigotes. The compounds were analyzed by molecular dynamics simulation on LmTIM and its homologous human TIM. Finally, the physicochemical and pharmacokinetic properties were determined in silico. A total of 175 molecules with docking scores between \u221210.8 and \u22129.0 Kcal\/mol were obtained. Compound E2 showed the best leishmanicidal activity (IC50 = 4.04 \u00b5M) with a value similar to the reference drug pentamidine (IC50 = 2.23 \u00b5M). Molecular dynamics analysis predicted low affinity for human TIM. Furthermore, the pharmacokinetic and toxicological properties of the compounds were suitable for developing new leishmanicidal agents.<\/jats:p>","DOI":"10.3390\/ph16030390","type":"journal-article","created":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T03:22:05Z","timestamp":1678072925000},"page":"390","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Virtual Screening of Benzimidazole Derivatives as Potential Triose Phosphate Isomerase Inhibitors with Biological Activity against Leishmania mexicana"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9327-9658","authenticated-orcid":false,"given":"Lenci K.","family":"V\u00e1zquez-Jim\u00e9nez","sequence":"first","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4059-7361","authenticated-orcid":false,"given":"Alfredo","family":"Ju\u00e1rez-Saldivar","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Manuel J.","family":"Chan-Bacab","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n en Microbiolog\u00eda Ambiental y Biotecnolog\u00eda, Universidad Aut\u00f3noma de Campeche, Campeche 24039, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Timoteo","family":"Delgado-Maldonado","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5799-864X","authenticated-orcid":false,"given":"Luis D.","family":"Gonz\u00e1lez-Morales","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0124-531X","authenticated-orcid":false,"given":"Isidro","family":"Palos","sequence":"additional","affiliation":[{"name":"Unidad Acad\u00e9mica Multidisciplinaria Reynosa-Rodhe, Universidad Aut\u00f3noma de Tamaulipas, Reynosa 88779, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eyra","family":"Ortiz-P\u00e9rez","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Edgar E.","family":"Lara-Ram\u00edrez","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Esther","family":"Ram\u00edrez-Moreno","sequence":"additional","affiliation":[{"name":"Escuela Nacional de Medicina y Homeopat\u00eda, Instituto Polit\u00e9cnico Nacional, Ciudad de Mexico 07320, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9842-4167","authenticated-orcid":false,"given":"Gildardo","family":"Rivera","sequence":"additional","affiliation":[{"name":"Laboratorio de Biotecnolog\u00eda Farmac\u00e9utica, Centro de Biotecnolog\u00eda Gen\u00f3mica, Instituto Polit\u00e9cnico Nacional, Reynosa 88710, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,3]]},"reference":[{"key":"ref_1","first-page":"601","article-title":"Cutaneous and Mucocutaneous Leishmaniasis","volume":"27","author":"Diago","year":"2021","journal-title":"Actas Dermosifiliogr."},{"key":"ref_2","first-page":"100459","article-title":"Seropositivity for Trypanosoma cruzi and Leishmania mexicana in dogs from a metropolitan region of Central Mexico","volume":"22","author":"Jones","year":"2020","journal-title":"Vet. 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