Antileishmanial phytochemical phenolics: molecular docking to potential protein targets.
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.
Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA. Electronic address: ifedayo.v.ogungbe@jsums.edu.
Ifedayo Victor
IV
Ogungbe
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA.
William R
WR
Erwin
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. Electronic address: wsetzer@chemistry.uah.edu.
William N
WN
Setzer
D020816:Amino Acid Motifs; D000981:Antiprotozoal Agents / Q000737:chemistry*; D001665:Binding Sites; D006860:Hydrogen Bonding; D007891:Leishmania / Q000201:enzymology; D062105:Molecular Docking Simulation; D010936:Plant Extracts / Q000737:chemistry; D059808:Polyphenols / Q000737:chemistry*; D015800:Protozoan Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry*
D000981:Antiprotozoal Agents; D010936:Plant Extracts; D059808:Polyphenols; D015800:Protozoan Proteins
Aurone; Chalcone; Coumarin; Flavonoid; Lignan; Stilbenoid