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

(E-pub Ahead of Print)

Author(s): Aarti Dalal, Parvin Kumar, Radhika Khanna, Dinesh Kumar, Deepika Paliwal, Ramesh C. Kamboj*.

Journal Name: Infectious Disorders - Drug Targets

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A series of 1-{2-(prop-2-ynyloxy)aryl}-3-hydroxy-3-(4'-trifluoromethyl-phenyl)prop- 2-en-1-ones obtained by photo-irradiation of 2-{2-(prop-2-ynyloxy)benzoyl}-3-(4-trifluoromethyl- 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 against chloroquinesensitive P. falciparum (CD7). The molecular docking studies using AutoDock Vina were also performed to further ascertain the efficacy of these compounds with PDB:4ORM. Among these, the hydroxyenone derivatives 2b, 2c and 2a exhibited very potent anti-malarial activity that was clearly evinced by the results of molecular docking. Binding energies of hydroxyenone compounds were calculated and found in the range of -10.4 to -9.0 kcal/mol. Compound 2b had the strongest binding affinity with docking score of -10.4 kcal/mol.

Keywords: Aroyloxiranes, photolysis, hydroxyenones, anti-malarial, molecular docking.

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(E-pub Ahead of Print)
DOI: 10.2174/1871526519666190116110108
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