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J Mol Graph Model. 2014 Mar;48:105-17. doi: 10.1016/j.jmgm.2013.12.010. Epub 2014 Jan 8.

Antileishmanial phytochemical phenolics: molecular docking to potential protein targets.

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Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA. Electronic address:
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA.
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. Electronic address:


A molecular docking analysis has been carried out to examine potential Leishmania protein targets of antiprotozoal plant-derived polyphenolic compounds. A total of 352 phenolic phytochemicals, including 10 aurones, six cannabinoids, 34 chalcones, 20 chromenes, 52 coumarins, 92 flavonoids, 41 isoflavonoids, 52 lignans, 25 quinones, eight stilbenoids, nine xanthones, and three miscellaneous phenolic compounds, were used in the virtual screening study using 24 Leishmania enzymes (52 different protein structures from the Protein Data Bank). Noteworthy protein targets were Leishmania dihydroorotate dehydrogenase, N-myristoyl transferase, phosphodiesterase B1, pteridine reductase, methionyl-tRNA synthetase, tyrosyl-tRNA synthetase, uridine diphosphate-glucose pyrophosphorylase, nicotinamidase, and glycerol-3-phosphate dehydrogenase. Based on in-silico analysis of antiparasitic polyphenolics in this study, two aurones, one chalcone, five coumarins, six flavonoids, one isoflavonoid, three lignans, and one stilbenoid, can be considered to be promising drug leads worthy of further investigation.


Aurone; Chalcone; Coumarin; Flavonoid; Lignan; Stilbenoid

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