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

ABSTRACT: Plasmodium falciparum dihydrofolate reductase (pf-DHFR) is one of the several targets in the treatment of malaria. Double and quadruple mutations at residues 51, 59, 108, and 164 of pf-DHFR 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 (R² = 0.70) and test set prediction coefficient (R² = 0.74). These outcomes showed the good predictive competence of the established QSAR model. Based on these results we docked in

SUBMITTER: Hadni H 

PROVIDER: S-EPMC6717158 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature