CoMFA and docking study of 2,N6-disubstituted 1,2-dihydro-1,3,5-triazine-4,6-diamines as novel PfDHFR enzyme inhibitors for antimalarial activity

Publication date: June 2014 Source:Bulletin of Faculty of Pharmacy, Cairo University, Volume 52, Issue 1 Author(s): Pritam N. Dube , Santosh Mokale , Prasanna Datar A three-dimensional quantitative structure–activity relationship (3D-QSAR) study was performed on 1,3,5-triazine derivatives which were based on Ala16Val+Ser108Thr mutant DHFR inhibitors of Plasmodium falciparum clone (FCR-3). Comparative Molecular Field Analysis (CoMFA) was carried out for designing novel PfDHFR enzyme inhibitors. It is shown that the steric and electrostatic properties by CoMFA contours can be related to the PfDHFR inhibitory activity. Glide-XP of Schrödinger was used for docking of PfDHFR inhibitors into the putative binding sites of the PfDHFR. Graphical abstract
Source: Bulletin of Faculty of Pharmacy, Cairo University - Category: Drugs & Pharmacology Source Type: research