CONICET | Buscador de Institutos y Recursos Humanos

A set of 4-arylthiazolylhydrazones derived from 1-indanones (TZHs) previously synthesized and assayedagainst Trypanosoma cruzi, the causative agent of Chagas disease, were explored in terms of conformationalanalysis. We found that TZHs can adopt four minimum energy conformations: cis (A, B and C)and trans. The possible bioactive conformation was selected by a 3D-QSAR model. Different molecularparameters were calculated to produce QSAR second-generation models. These QSAR results are discussedin conjunction with conformational analysis from molecular modeling studies. The main factorto determine the activity of the compounds was the partial charge at the N(3) atom (qN3). The predictiveability of the QSAR equations proposed was experimentally validated. The QSAR models developed in thisstudy will be helpful to design novel potent TZHs.