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Correlation potential of Wiener index vis-à-vis molecular refractivity: Anti-malarial activity of xanthone derivatives

Vijay H.Masand, Komalsingh N.Patil, Ghulam M.Nazerruddin, Rahul D.Jawarkar, Sumit O.Bajaj

A quantitative structure-activity relationship (QSAR) analysis of seventeen structurally diverse derivatives of xanthone recently reported as antimalarial has been performed usingWiener index,MR, logP, suitable indicator variables and various 2D descriptors. These revealed several important physicochemical and structural requirements for anti-malarial activity. Twenty QSAR models reported herein provide interesting insights in understanding the hydrophobic, steric, electronic, and structural requirements of anti-malarial activity among these individual set of compounds. The application of a multiple linear regression analysis indicated that a combination of topological indices with the ad hoc molecular descriptors and the indicator parameters yielded a statistically significantmodel for the activity. R2 (LOO), R2pred, R2adj, PSE are used to validate the models.We have found that, among the various parameters, Wiener index has highest prediction ability. These results may be used to further the design and development of new anti-malarial compounds with better activity.