QSAR Studies of 4-Anilinoquinazolines with Antimalarial Activity: A Hansch Approaches
By Aroop K. Saha, Nitish Gupta
In the present work, we report quantitative structure–activity relationship (QSAR) analysis of series of 57 6-ureido-4-anilinoquinazolines derivatives with antimalarial activity by applying linear free energy related (LFER) approach of Hansch. Multi Linear Regression analysis is used to correlate the physicochemical properties and in vitro antimalarial activity. Two best QSAR models with 3 variables are selected on the basis of various significance statistical parameters. Among the various descriptors studied, standard Gibbs free energy (SGFE), LogP, Molecular refractivity (MR) and energy of highest occupied molecular orbital (HOMO) parameters has significance impact and show good correlation coefficients (r = 0.946 and 0.393) with antimalarial activity. The calculated F value of both models determines a confidence limit superior to 99% for this model.
Keywords : Antimalarial activity, Malaria, 6-ureido-4-anilinoquinazolines, Plasmodium falciparum.