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Infectious Disorders - Drug Targets

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ISSN (Print): 1871-5265
ISSN (Online): 2212-3989

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Research Article

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

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

Volume 20, Issue 2, 2020

Page: [237 - 243] Pages: 7

DOI: 10.2174/1871526519666190116110108

Price: $65

Abstract

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 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.

Results: Among these, the hydroxyenone derivatives 2b, 2c and 2a exhibited very potent antimalarial 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.

Conclusion: Compound 2b had the strongest binding affinity with docking score of -10.4 kcal/mol.

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

Graphical Abstract

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