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

[ Vol. 20 , Issue. 2 ]

Author(s):

Aarti Dalal, Parvin Kumar, Radhika Khanna, Dinesh Kumar, Deepika Paliwal and Ramesh C. Kamboj*   Pages 237 - 243 ( 7 )

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.

Affiliation:

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

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