A Quantum-Chemical study of the Relationships between Electronic Structure and Trypanocidal Activity against Trypanosoma Brucei Brucei of a series of Thiosemicarbazone derivatives

Gaston Kpotin, Sylvain Y. G. A

Abstract

A study of the relationships between electronic structure and trypanocidal activities of a series of thiosemicarbazone derivatives on Trypanosoma brucei brucei was carried out. With the log (IC50) of the biological activity and the variation of the values of set of twenty local atomic reactivity indices belonging to common skeleton, we obtain one statistically significant equation (R= 0.98, R²= 0.96, adj-R²= 0.93, F(7,12)=39.20 (p<0.00000), SD= 0.12). Based on the analysis of the results, a partial two-dimensional trypanocidal pharmacophore was built.