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In vitro antimalarial activity and molecular docking analysis of 4‐aminoquinoline‐clubbed 1,3,5‐triazine derivatives
Author(s) -
Bhat H.R.,
Ghosh S.K.,
Prakash A.,
Gogoi K.,
Singh U.P.
Publication year - 2012
Publication title -
letters in applied microbiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.698
H-Index - 110
eISSN - 1472-765X
pISSN - 0266-8254
DOI - 10.1111/j.1472-765x.2012.03234.x
Subject(s) - docking (animal) , plasmodium falciparum , in vitro , stereochemistry , triazine , chloroquine , chemistry , antimalarial agent , active site , drug discovery , combinatorial chemistry , pharmacology , biochemistry , biology , malaria , enzyme , medicine , organic chemistry , immunology , nursing
Aims: 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. Methods and 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. Conclusion: 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. Signicance and Impact of the study: The study provided the novel insight into the necessary structural requirement for rationale‐based antimalarial drug discovery.