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: lovesoni@hotmail.com
Tel./ Fax: +91-0731-2546031
Abstract
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