QSAR Study of Nitrophenyl Derivatives as Aldose Reductase Inhibitor

Author(s): *Keruli Desai and Murtaza Hajoori

Abstract: Aldose reductase (EC 1.1.1.21, ALR2) is an enzyme that plays a vital role in polyol pathway which catalyses the NADPH dependent reduction of glucose to sorbitol associated with chronic diabetic complications. Here, we report an attempt to elucidate the structural and physicochemical properties of Nitrophenyl analogs as inhibitors for Aldose reductase. QSAR Studies were performed on the set of nitrophenyl analogs as aldose reductase using VLife MDS 4.0 Software. The best model develops have predictive correlation coefficient (r2pred) of 0.8469. Model was developed, taking total 16 molecules of which 11 molecules are used for training set in the software and 5 molecules are used as test set to optimize the QSAR Model with co-relation coefficient (r2) of 0.9352 and cross-validated correlation coefficient of (q2) of 0.8639. Various sets of descriptors were analysed, each encoding different properties to develop a statistical model. The model was developed using multiple linear regression (MLR) technique, Partial Least Square (PLS) analysis and Principal Components Regression (PCR) analysis to predict the structural features of same set of nitrophenyl derivatives as aldose reductase inhibitors.

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