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

Hydroxyenone Derivatives: In vitro Anti-malarial and Docking Studies against P. falciparum. Infect Disord Drug Targets. 2019 Jan 15;: Authors: Dalal A, Kumar P, Khanna R, Kumar D, Paliwal D, Kamboj RC Abstract 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 chloroquine-sensitive 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. PMID: 30652652 [PubMed - as supplied by publisher]
Source: Infectious Disorders Drug Targets - Category: Infectious Diseases Authors: Tags: Infect Disord Drug Targets Source Type: research