Molecular docking and QSAR studies for modeling the antimalarial activity of hybrids 4-anilinoquinoline-triazines derivatives with the wild-type and mutant receptor -DHFR.

is one of the several targets in the treatment of malaria. Double and quadruple mutations at residues 51, 59, 108, and 164 of have been linked to antifolate resistance. Several efforts are underway to overcome this drug resistance and to produce potential inhibitors. In this regard, the quantitative structure-activity relationship (QSAR) and docking studies were performed for previously reported 4-anilinoquinoline and 1,3,5-triazines based molecular hybrids. The generated model showed good correlation coefficients (R = 0.70) and test set prediction coefficient (R = 0.74). These outcomes showed the good predictive competence of the established QSAR model. Based on these results we docked into active site of protein with the most active () and the less active () compounds. The docking results revealed that these molecules interact specifically with SER108 and ILE164 in the -DHFR binding pocket as that of best active compound but also showed additional interactions with LEU40 and GLY44.