Ligand-Based Virtual Screening and Molecular Docking of Benzimidazoles as Potential Inhibitors of Triosephosphate Isomerase Identified New Trypanocidal Agents

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-09-15T00:30:14Z
Fecha de publicación2022-01-01
ResumenTrypanosoma cruzi (T. cruzi) is a parasite that affects humans and other mammals. T. cruzi depends on glycolysis as a source of adenosine triphosphate (ATP) supply, and triosephosphate isomerase (TIM) plays a key role in this metabolic pathway. This enzyme is an attractive target for the design of new trypanocidal drugs. In this study, a ligand-based virtual screening (LBVS) from the ZINC15 database using benzimidazole as a scaffold was accomplished. Later, a molecular docking on the interface of T. cruzi TIM (TcTIM) was performed and the compounds were grouped by interaction profiles. Subsequently, a selection of compounds was made based on cost and availability for in vitro evaluation against blood trypomastigotes. Finally, the compounds were analyzed by molecular dynamics simulation, and physicochemical and pharmacokinetic properties were determined using SwissADME software. A total of 1604 molecules were obtained as potential TcTIM inhibitors. BP2 and BP5 showed trypanocidal activity with half-maximal lytic concentration (LC50) values of 155.86 and 226.30 µM, respectively. Molecular docking and molecular dynamics simulation analyzes showed a favorable docking score of BP5 compound on TcTIM. Additionally, BP5 showed a low docking score (−5.9 Kcal/mol) on human TIM compared to the control ligand (−7.2 Kcal/mol). Both compounds BP2 and BP5 showed good physicochemical and pharmacokinetic properties as new anti-T. cruzi agents.es_ES
Doihttps://doi.org/10.3390/ijms231710047es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/2171
Idiomaeses_ES
EditorialMDPI AGes_ES
RelaciónInternational Journal of Molecular Scienceses_ES
URL relacionadohttps://doi.org/10.3390/ijms231710047es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuenteInternational Journal of Molecular Sciences
TítuloLigand-Based Virtual Screening and Molecular Docking of Benzimidazoles as Potential Inhibitors of Triosephosphate Isomerase Identified New Trypanocidal Agentses_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorVázquez-Jiménez, Lenci K.
AutorJuárez-Saldivar, Alfredo
AutorGómez-Escobedo, Rogelio
AutorDelgado-Maldonado, Timoteo
AutorMéndez-Álvarez, Domingo
AutorPalos, Isidro
AutorBandyopadhyay, Debasish
AutorGaona-Lopez, Carlos
AutorOrtiz-Pérez, Eyra
AutorNogueda-Torres, Benjamín
AutorRamírez-Moreno, Esther
AutorRivera, Gildardo
AutorVázquez-Jiménez, Lenci K.es_ES
AutorJuárez-Saldivar, Alfredoes_ES
AutorGómez-Escobedo, Rogelioes_ES
AutorDelgado-Maldonado, Timoteoes_ES
AutorMéndez-Álvarez, Domingoes_ES
AutorPalos, Isidroes_ES
AutorBandyopadhyay, Debasishes_ES
AutorGaona-Lopez, Carloses_ES
AutorOrtiz-Pérez, Eyraes_ES
AutorNogueda-Torres, Benjamínes_ES
AutorRamírez-Moreno, Estheres_ES
AutorRivera, Gildardoes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número17es_ES
Rango de páginas10047es_ES
URL relacionadahttps://doi.org/10.3390/ijms231710047
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen23es_ES

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