Virtual Screening of Benzimidazole Derivatives as Potential Triose Phosphate Isomerase Inhibitors with Biological Activity against Leishmania mexicana

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-09-15T00:30:13Z
Fecha de publicación2023-01-01
ResumenLeishmania mexicana (L. mexicana) is a causal agent of cutaneous leishmaniasis (CL), a “Neglected disease”, 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 −10.8 and −9.0 Kcal/mol were obtained. Compound E2 showed the best leishmanicidal activity (IC50 = 4.04 µM) with a value similar to the reference drug pentamidine (IC50 = 2.23 µM). 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.es_ES
Doihttps://doi.org/10.3390/ph16030390es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/2170
Idiomaeses_ES
EditorialMDPI AGes_ES
RelaciónPharmaceuticalses_ES
URL relacionadohttps://doi.org/10.3390/ph16030390es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuentePharmaceuticals
TítuloVirtual Screening of Benzimidazole Derivatives as Potential Triose Phosphate Isomerase Inhibitors with Biological Activity against Leishmania mexicanaes_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorVázquez-Jiménez, Lenci K.
AutorJuárez-Saldivar, Alfredo
AutorChan-Bacab, Manuel J.
AutorDelgado-Maldonado, Timoteo
AutorGonzález-Morales, Luis D.
AutorPalos, Isidro
AutorOrtiz-Pérez, Eyra
AutorLara-Ramírez, Edgar E.
AutorRamírez-Moreno, Esther
AutorRivera, Gildardo
AutorVázquez-Jiménez, Lenci K.es_ES
AutorJuárez-Saldivar, Alfredoes_ES
AutorChan-Bacab, Manuel J.es_ES
AutorDelgado-Maldonado, Timoteoes_ES
AutorGonzález-Morales, Luis D.es_ES
AutorPalos, Isidroes_ES
AutorOrtiz-Pérez, Eyraes_ES
AutorLara-Ramírez, Edgar E.es_ES
AutorRamírez-Moreno, Estheres_ES
AutorRivera, Gildardoes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número3es_ES
Rango de páginas390es_ES
URL relacionadahttps://doi.org/10.3390/ph16030390
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen16es_ES

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