title: In vitro antimalarial activity and molecular docking analysis of 4-aminoquinoline-clubbed 1,3,5-triazine derivatives.
abstract: OBJECTIVE
  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.
  
  
  RESULTS
  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.
  
  
  CONCLUSIONS
  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.
authors.affiliation: Department of Pharmaceutical Sciences, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Deemed University, Allahabad, Uttar Pradesh, India. pharmahans@gmail.com
authors.forename: H R
authors.initials: HR
authors.lastname: Bhat
authors.forename: S K
authors.initials: SK
authors.lastname: Ghosh
authors.forename: A
authors.initials: A
authors.lastname: Prakash
authors.forename: K
authors.initials: K
authors.lastname: Gogoi
authors.forename: U P
authors.initials: UP
authors.lastname: Singh
mesh_terms: D000634:Aminoquinolines / Q000737:chemistry / Q000494:pharmacology; D000962:Antimalarials / Q000737:chemistry / Q000494:pharmacology*; D006860:Hydrogen Bonding; D009097:Multienzyme Complexes / Q000737:chemistry / Q000494:pharmacology*; D010963:Plasmodium falciparum / Q000187:drug effects; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000494:pharmacology*; D013940:Thymidylate Synthase / Q000737:chemistry / Q000494:pharmacology*; D014227:Triazines / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D000634:Aminoquinolines; D000962:Antimalarials; D009097:Multienzyme Complexes; D014227:Triazines; C056930:thymidylate synthase-dihydrofolate reductase; D013762:Tetrahydrofolate Dehydrogenase; D013940:Thymidylate Synthase; C001920:4-aminoquinoline