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Chemometric Descriptors in the Rationale of Antimalarial Activity of Natural and Synthetic Prodiginines

P. Singh and Nidhi Shekhawat

The antimalarial activity of natural and synthetic prodiginines has been quantitatively analyzed in terms of chemometric descriptors. The statistically validated quantitative structure-activity relationship (QSAR) models provided rationale to explain the activity against Plasmodium falciparum D6 strain of these compounds. The descriptors identified through combinatorial protocol in multiple linear regression (CP-MLR) analysis have highlighted the role of various chemometric 2D-descriptors. The main contributing descriptors were the information content index of 5-order neighbourhood symmetry (IC5), the mean topological charge indices of order 5 (JGI5), the Moran autocorrelation – lag 6/ weighted by atomic masses (MATS6m) and the Geary autocorrelation–lag 5/weighted by atomic Sanderson electronegativities (GATS5e). The higher values of the descriptors IC5 and JGI5 and lower values of the descriptors MATS6m and GATS5e are required to further improve the antimalarial activity of a compound. From the evolved strategy, a few potential congeners have been suggested for further investigation. The partial least squares (PLS) analysis has further corroborated the results obtained from CP-MLR study.