GQSAR APPROACH TO STUDY THE EFFECT OF VARIOUS GROUPS ON SUBSTITUTED QUINOLINES SHOWING ANTI-TUBERCULOSIS ACTIVITYAbstract
In this paper, an attempt was made to develop a Group-Quantitative Structure Activity Relationship (GQSAR) model on a series of substituted Quinoline derivatives as anti-Tubercular agents. The dataset was fragmented based on substitution points on the quinolone ring. Various 2D descriptors were calculated and used in the present analysis. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r2>0.7), cross-validation (q2>0.6), and external validation (pred_r2>0.5). The developed GQSAR model suggests that substitutions on fragment R4 have an important role in determining biological activity.
B.J. Mylliemngap , A. Borthakur , K. Ingale , S. Karanam , D. Velmurugan , A. Bhattacharjee*
Department of Biotechnology and Bioinformatics, North Eastern Hill University, Shillong-793022, Meghalaya, India
31 October, 2013
21 February, 2014
13 March, 2014