3D QSAR study of quinoline derivatives for potent antitubercular activity

The present communication deals with 3D QSAR analysis on series of quinoline derivatives for the designing of DNA Gyrase inhibitors with antitubercular activity by using k-NN MFA. The 3D QSAR models are generated using data set of 35 molecules as DNA Gyrase inhibitors from literature studies. Alignment of the 3D optimized structures was done by template based alignment method by taking quinoline as the template. The 3D QSAR result gives insights for understanding of the relationship between structural features of substituted quinoline derivatives and their activities which should be useful to design newer potential antitubercular agents. The best model showed q2 value = 0.6422 and predicted r2 of 0.6198 with three descriptors namely S_1046, S_517, and S_926. k, number of nearest neighbors were observed 2 for this model.

Author(s): Abha Shrivastava

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