Computational approaches towards the discovery and optimisation of cruzain inhibitors
Document title: Computational approaches towards the discovery and optimisation of cruzain inhibitors
Journal: Memorias do Instituto Oswaldo Cruz
Database: PERIÓDICA
System number: 000452427
ISSN: 0074-0276
Authors: 1
1
Institutions: 1Universidade Federal de Minas Gerais, Instituto de Ciencias Biologicas, Belo Horizonte, Minas Gerais. Brasil
Year:
Volumen: 117
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Experimental, aplicado
English abstract The need to develop safer and more efficacious drugs to treat Chagas disease has motivated the search for cruzain inhibitors. Cruzain is the recombinant, truncated version of cruzipain, a cysteine protease from Trypanosoma cruzi with important roles during the parasite life cycle. Several computational techniques have been applied to discover and optimise cruzain inhibitors, providing a molecular basis to guide this process. Here, we review some of the most recent computational studies that provided important information for the design of cruzain inhibitors. Moreover, we highlight the diversity of applications of in silico techniques and their impact
Disciplines: Química,
Medicina
Keyword: Parasitología,
Química farmacéutica,
Enfermedad de Chagas,
Desarrollo de fármacos,
Inhibidores enzimáticos,
Cisteína proteasa,
Cruzaína,
Acoplamiento molecular,
Simulación por computadora
Keyword: Parasitology,
Medicinal chemistry,
Drug development,
Chagas disease,
Enzyme inhibitors,
Cysteine protease,
Cruzain,
Molecular docking,
Computer simulation
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