Molecular Modeling and Docking Application to Evaluate Cruzain Inhibitory Activity by Chalcones and Hydrazides
Drielli Gomes Vital, Marco Arribas and Gustavo Henrique Goulart Trossini
Affiliation: Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of Sao Paulo, Av. Prof. Lineu Prestes, 580, P.O. Box 66083, 05508-900, São Paulo, SP-Brazil.
Chagas disease is an infection caused by the intracellular protozoan Trypanosoma cruzi. It is estimated that
more than 10 million people are infected, with 25 million living in areas at risk. The only drugs currently used in the therapy
against this disease are nifurtimox and benznidazole; both, however, are only effective in the acute phase and also
highly toxic. Therefore, the development of new drug candidates against this illness is of utmost importance. Cruzain, a
cysteine protease involved in intracellular replication and differentiation of T. cruzi, has been selected as an attractive target
for the development of new antitrypanosomal agents. In this context, compounds such as chalcones and hydrazides
have presented a promising inhibitory activity against cruzain and hence are promising antichagasics. In this work we
have applied molecular modeling methods and docking studies to evaluate the stereoeletronic properties of a series of
compounds with cruzain inhibitory activity.
Keywords: Chagas’ disease, Chalcones, Cruzain, Docking, Hydrazines, Molecular modeling.
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