Etude QSAR basée sur la DFT conceptuelle des propriétés antiprolifératives de certains dérivés de 2-iminothiazolidin-4-one

Abstract

This work involves a fundamental on the 2-iminothiazolidine-4-one molecules that aim to predict the solvent effect on the chemical reactivity and biological activity of derivatives of 2- iminothiazolidine-4-one. Chemical concepts and indications of reactivity derived from the density functional theory (DFT / B3LYP / 6-311 ++ G (d, p)) were used to predict the reactive sites of the molecular systems studied in gas phase and in water phase. QSAR studies have been performed on 18 molecules of 2-iminothiazolidine-4-one derivatives against lung cancer cells A549 and H460 in the aqueous phase. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and ant-proliferative activity of derivatives of 2-iminothiazolidine-4-one. The predictive power of the models obtained was confirmed by the method of cross-validation LOO. High correlation between experimental and predicted activity values of biological activities, indicating the validity and quality of QSAR models obtained.