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Paper Details

QSAR study on non-benzodiazepine GABA receptor compounds using energy and topological Descriptors

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

Journal Title:Journal of Chemical, Biological and physical sciences

QSAR models of 29 derivatives of 7,12?dihydropyrido[3,2?b][5,4b] diindoles as non?BDZS compounds binding to GABA receptors have been developed using energy and topological descriptors heat of formation, valence connectivity index order 0, shape index order 1, solvent accessibility surface area, molar refractivity, Log P and molecular weight in different combinations. Best QSAR model possesses the value correlation coefficient 0.968504 and the value of cross?validation coefficient 0.936827. Descriptors used in the best QSAR model are heat of formation, valence connectivity index order 0, solvent accessibility surface area and Log P. Prediction of activity of non?benzodiazepine compounds can also be done with the help of single descriptor heat of formation because the QSAR model developed using heat of formation has the value of correlation coefficient 0.957198 and the crossvalidation coefficient 0.944832.