Computational approaches towards the discovery and optimisation of cruzain inhibitors

Computational approaches towards the discovery and optimisation of cruzain inhibitors

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 computatio...

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Bibliographic Details
Published in:Memórias do Instituto Oswaldo Cruz Vol. 117; p. e210385
Main Authors: Santos, Viviane Corrêa, Ferreira, Rafaela Salgado
Format: Journal Article
Language:English
Published: Brazil Instituto Oswaldo Cruz, Ministério da Saúde 01-01-2022
Subjects:
Cysteine Endopeptidases
Cysteine Proteinase Inhibitors - pharmacology
PARASITOLOGY
Protozoan Proteins
TROPICAL MEDICINE
Trypanosoma cruzi
molecular dynamics simulations
Chagas disease
docking
cruzain
cruzipain
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Summary: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.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-3
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ObjectType-Review-1
VCS and RSF reviewed the literature, analysed data, and wrote the manuscript.
ISSN:0074-0276
1678-8060
1678-8060
DOI:10.1590/0074-02760210385