3-D QSAR STUDY OF p-HYDROXYBENZOHYDRAZIDE DERIVATIVES AS ANTI ESCHERICHIA COLI AGENTS
Ritesh P. Bhole, Kishore P. Bhusari · 2009
In the present study 3-D QSAR analysis was performed on the previously synthesized and evaluated derivatives of N’-[-(3-substituted-alkyl/aryl)-4-(Substituted Aryl)-1,3thiazolidin-2ylidene)]-4-hydroxybenzohydrazide and 4-hydroxy-N'- [-3-Substituted-4-oxo1,3-thiazolidin-2-ylidene]benzohydrazides as a potent inhibitor of E-coli The novel ThreeDimensional QSAR (3D-QSAR) study based on the principle of the alignment of pharmacophoric features by PHASE module of Schrodinger suite has been carried out on the same set of inhibitors. Statistically significant 3-D (R 2 =0.98) QSAR models were generated using 55 molecules in the training set. The predictive ability of both models was determined using a randomly chosen test set of eight molecules which gave predictive correlation coefficients (R 2 pred) of 0.80 for 3-D models, indicating good predictive power. PHASE pharmacophore hypothesis AHRRRR may correspond very closely to the interactions recorded in the active site of the ligand bound complex.