3D QSAR Studies on Benzoxazoles and Oxazolo-(4, 5-b)pyridines as Anti-fungal agents (original) (raw)

International Journal of Pharmaceutical Sciences and Nanotechnology, 2009

Abstract

Benzoxazoles and Oxazolo-[4,5-b]pyridines have been reported as potent anti-fungal agents. 3D QSAR tools including CoMFA and CoMSIA have been known to be a promising approaches is to correlate structures and activity which further enable the medicinal chemists to design more potent molecules thus curtailing the cost and time in drug research. CoMFA and CoMSIA studies have been carried out on 31 molecules of benzoxazole and oxazolopyridines in order to determine the structural properties required for effective antifungal activity. 26 compounds were evaluated for establishing QSAR model, which was then validated by predicting the activities of five test set molecules. All the molecules were aligned by SYBYL database alignment which led to a best model with q2 value of 0.835, r2=0.976 and r2pred=0.773. This model was further employed to derive CoMSIA models, a best model with steric, electrostatic, hydrophobic and hydrogen bond acceptor indices exhibited q2 = 0.812, r2=0.971 and r2pre...

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