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Hydroxyenone Derivatives: In vitro Anti-malarial and Docking Studies against P. falciparum

机译：Hydroxyenone Derivatives: In vitro Anti-malarial and Docking Studies against P. falciparum

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Methods: A series of 1-{2-(prop-2-ynyloxy)aryl}-3-hydroxy-3-(4'-trifluoromethylphenyl)prop-2-en-1-ones obtained by photo-irradiation of 2-{2-(prop-2-ynyloxy)benzoyl}-3-(4-trifluorome-thyl-phenyl)oxiranes (that were characterized by spectral studies: FT-IR, 1H NMR,13C NMR and Mass analysis) was screened for the anti-malarial activity by evaluating againstchloroquine-sensitive P. falciparum (CD7). The molecular docking studies using AutoDock Vinawere also performed to further ascertain the efficacy of these compounds with PDB:4ORM.Results: Among these, the hydroxyenone derivatives 2b, 2c and 2a exhibited very potent antimalarialactivity that was clearly evinced by the results of molecular docking. Binding energies ofhydroxyenone compounds were calculated and found in the range of -10.4 to -9.0 kcal/mol.Conclusion: Compound 2b had the strongest binding affinity with docking score of -10.4kcal/mol.

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