अमूर्त

QSAR study on non-benzodiazepine GABA receptor compounds using quantum chemical descriptors

P.P.Singh, Prabhat Kumar, Rajesh Kumar Pathak

`QSARmodels of 29 derivatives of 7,12-dihydropyrido[3,2-b] [5,4b] diindoles as non-BDZS compounds bunding to GABA receptors have been developed using quantum chemical descriptors dipole moment, electronegativity, total energy, HOMO energy, LUMO energy, absolute hardness and chemical potential in different combinations. Best QSAR model possesses the value regression coefficient 0.936862 and the value of correlation coefficient 0.857329. Descriptors used in the best QSAR model are dipole moment, total energy, HOMO energy and chemical potential. Prediction of activity of non- benzodiazepine compounds can also be done with the help of single descriptor HOMO energy because the QSAR model developed using HOMO energy has the value of regression coefficient 0.92486 and the value of correlation coefficient 0.906237.