A Computational Approach Using α-Carbonic Anhydrase to Find Anti-Trypanosoma cruzi Agents

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-09-15T00:31:24Z
Fecha de publicación2024-07-31
ResumenBackground: Chagas disease has an ineffective drug treatment despite efforts made over the last four decades. The carbonic anhydrase of Trypanosoma cruzi (α-TcCA) has emerged as an interesting target for the design of new antiparasitic compounds due to its crucial role in parasite processes. Objective: The aim in this study was identify potential α-TcCA inhibitors with trypanocidal activity. Methods: A maximum common substructure (MCS) and molecular docking were used to carried out a ligand- and structure-based virtual screening of ZINC20 and MolPort databases. The compounds selected were evaluated in an in vitro model against the NINOA strain of Trypanosoma cruzi, and cytotoxicity was determined in a murine model of macrophage cells J774.2. Results: Five sulfonamide derivatives (C7, C9, C14, C19, and C21) had the highest docking scores (-6.94 to -8.31 kcal/mol). They showed key residue interactions on the active site of the α-TcCA and good biopharmaceutical and pharmacokinetic properties. C7, C9, and C21 had half-maximal inhibitory concentration (IC50) values of 26, 61.6, and 49 μM, respectively, against NINOA strain epimastigotes of Trypanosoma cruzi. Conclusion: Compounds C7, C9, and C21 showed trypanocidal activity; therefore, these results encourage the development of new trypanocidal agents based in their scaffold.es_ES
Doihttps://doi.org/10.2174/0115734064310458240719071823es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/3048
Idiomaenes_ES
EditorialBentham Science Publisherses_ES
RelaciónMedicinal Chemistryes_ES
URL relacionadohttps://doi.org/10.2174/0115734064310458240719071823es_ES
DerechosAcceso restringido / Suscripción (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_16eces_ES
FuenteMedicinal Chemistry
Palabra claveTrypanosoma cruzies_ES
Palabra claveAntiparasitices_ES
Palabra claveCytotoxicityes_ES
Palabra claveAntiparasitic agentes_ES
Palabra claveChagas diseasees_ES
Palabra claveDocking (animal)es_ES
Palabra claveCarbonic anhydrasees_ES
Palabra claveVirtual screeninges_ES
Palabra claveChemistryes_ES
Palabra claveIn vitroes_ES
Palabra claveBiochemistryes_ES
Palabra claveBiologyes_ES
ClasificaciónEnzyme function and inhibitiones_ES
TítuloA Computational Approach Using α-Carbonic Anhydrase to Find Anti-Trypanosoma cruzi Agentses_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorOrtíz-Pérez, Eyra
AutorMéndez-Álvarez, Domingo
AutorJuárez-Saldívar, Alfredo
AutorMoreno‐Rodríguez, Adriana
AutorAlba-Alvarado, Mariana Citlalli de
AutorGonzález‐González, Alonzo
AutorVázquez, Karina
AutorMartínez-Vázquez, Ana Verónica
AutorNogueda‐Torres, Benjamín
AutorLara‐Ramírez, Edgar E.
AutorPaz-Gonzalez, Alma D.
AutorRivera, Gildardo
AutorOrtíz-Pérez, Eyraes_ES
AutorMéndez-Álvarez, Domingoes_ES
AutorJuárez-Saldívar, Alfredoes_ES
AutorMoreno‐Rodríguez, Adrianaes_ES
AutorAlba-Alvarado, Mariana Citlalli dees_ES
AutorGonzález‐González, Alonzoes_ES
AutorVázquez, Karinaes_ES
AutorMartínez-Vázquez, Ana Verónicaes_ES
AutorNogueda‐Torres, Benjamínes_ES
AutorLara‐Ramírez, Edgar E.es_ES
AutorPaz-Gonzalez, Alma D.es_ES
AutorRivera, Gildardoes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número1es_ES
Rango de páginas46-60es_ES
URL relacionadahttps://doi.org/10.2174/0115734064310458240719071823
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen21es_ES

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