PM3 based QSAR study of -carbolines using electronegativity and absolute hardness as reactive parameters

P.P.Singh, A.K.Soni, V.K.Sahu

Abstract

Quantumchemical parameters (electronegativity and hardness) basedQSAR study of -Carboline derivatives was made with the help of PM3 calculations on CAChe software. The observed required biological activity values of -Carboline were taken fromliterature. The study has shown that, there is inverse relationship between reported biological activity and electronegativity of the -carboline derivatives, and no relationship with absolute hardness. Thus, electronegativity can use as important reactive parameter in search of receptor-specific ligands active for interaction with the BzR/ GABAA.