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Infect Disord Drug Targets. 2019 Jan 15. doi: 10.2174/1871526519666190116110108. [Epub ahead of print]

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

Author information

1
Department of Chemistry, Kurukshetra University, Kurukshetra-136119, Haryana. India.
2
Department of Chemistry, MMEC, Maharishi Markandeshwar (Deemed to be University), Mullana(Ambala)-133203, Haryana. India.
3
Department of Chemistry, Hindu College, University of Delhi, Delhi-110 007. India.
4
Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra-136119, Haryana. India.

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.

KEYWORDS:

Aroyloxiranes; anti-malarial; hydroxyenones; molecular docking.; photolysis

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