Somishetti V. Sambasivarao, Love K. Soni,* Arun K. Gupta and Satish G. Kaskhedikar
Molecular Modelling Study Group, CADD Laboratory, Department of Pharmacy,
S.G.S.I.T.S., 23 Park Road, Indore-452003, M. P., India
* Corresponding author: E-mail: firstname.lastname@example.org
Tel./ Fax: +91-0731-2546031
The acetic acid derivatives of [1,2,4]triazino[4,3-a]benzimidazole as aldose reductase inhibitors were subjected forQSAR (quantitative structure activity relationship) modeling studies. A total 25 compounds were modelled in MOE. The QSAR model was generated using training set of 17 compounds employing sequential multiple linear regression analysis method. The internal consistency of the training set was confirmed by using leave-one-out (LOO) crossvalidation method to ensure the robustness of the model. The model gave conventional and cross-validated r2 values of 0.920 and 0.723, respectively. The predictive ability of model was further confirmed by a test set of eight compounds, which were not included in the model generation. The predicted activities of the test set were in good agreement with experimentally determined values. The model can be used to improve the activity of [1,2,4]triazino[4,3-a]benzimidazole acetic acid derivatives.
Keywords: QSAR, aldose reductase inhibitors, [1,2,4]Triazino[4,3-a]benzimidazole acetic acid derivatives, diabetes mellitus