In vitro antimalarial activity and molecular docking analysis of 4-aminoquinoline-clubbed 1,3,5-triazine derivatives.

H R Bhat, S K Ghosh, A Prakash, K Gogoi, U P Singh

Department of Pharmaceutical Sciences, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Deemed University, Allahabad, Uttar Pradesh, India. pharmahans@gmail.com

Letters in applied microbiology 2012 May

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Present report describes the in vitro antimalarial activity and docking analysis of seven 4-aminoquinoline-clubbed 1,3,5-triazine derivatives on pf-DHFR-TS. The antimalarial activity was evaluated in vitro against chloroquine-sensitive 3D7 strain of Plasmodium falciparum. Compounds were docked onto the active site of pf-DHFR-TS using docking server to explicate necessary structural requirements for antimalarial activity. Title molecules demonstrated considerable bioactivity against the malaria parasite. Docking analysis revealed deep engulfment of the molecules into the inner groove of pf-DHFR-TS active site by making stable ligand-receptor posses. Hydrophobic interaction was identified as the only major interacting force playing a role between ligand-receptor interaction and minor with hydrogen bonds. SIGNIﬁCANCE AND IMPACT OF THE STUDY: The study provided the novel insight into the necessary structural requirement for rationale-based antimalarial drug discovery. © 2012 The Authors. Letters in Applied Microbiology © 2012 The Society for Applied Microbiology.

Citation

H R Bhat, S K Ghosh, A Prakash, K Gogoi, U P Singh. In vitro antimalarial activity and molecular docking analysis of 4-aminoquinoline-clubbed 1,3,5-triazine derivatives. Letters in applied microbiology. 2012 May;54(5):483-6