Network análisis in complex protein-inhibitor systems : a Cruzain case study

Chagas disease is a neglected tropical disease caused by Trypanosoma cruzi. Cruzain (Cz),the parasite major cysteine-protease, is a viable target for developing new drugs. A survey on public databases with activty activity annotations revealed that several Cz inhibitors containing a halogen a haloge...

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Detalles Bibliográficos
Autores principales: Villafañe, Roxana Noelia, Bogado, María Lucrecia, Angelina, Emilio Luis, Peruchena, Nélida María
Formato: Congreso
Lenguaje:Español
Publicado: Asociación Argentina de Bioinformática y Biología Computacional 2025
Materias:
Cruzain
Proteins
Network análisis
Structure-based drug desing
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/56432
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
Descripción
Sumario:Chagas disease is a neglected tropical disease caused by Trypanosoma cruzi. Cruzain (Cz),the parasite major cysteine-protease, is a viable target for developing new drugs. A survey on public databases with activty activity annotations revealed that several Cz inhibitors containing a halogen a halogen atom (LX, X = CL, Br, I) were up to thousands of times more active than their non-halogenated analogs (LH) giving rise to an activity cliff in the Cz/inhibitor interaction landscape.

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