title: Natural Products as New Treatment Options for Trichomoniasis: A Molecular Docking Investigation.
abstract: Trichomoniasis, caused by the parasitic protozoan Trichomonas vaginalis, is the most common non-viral sexually-transmitted disease, and there can be severe complications from trichomoniasis. Antibiotic resistance in T. vaginalis is increasing, but there are currently no alternatives treatment options. There is a need to discover and develop new chemotherapeutic alternatives. Plant-derived natural products have long served as sources for new medicinal agents, as well as new leads for drug discovery and development. In this work, we have carried out an in silico screening of 952 antiprotozoal phytochemicals with specific protein drug targets of T. vaginalis. A total of 42 compounds showed remarkable docking properties to T. vaginalis methionine gamma-lyase (TvMGL) and to T. vaginalis purine nucleoside phosphorylase (TvPNP). The most promising ligands were polyphenolic compounds, and several of these showed docking properties superior to either co-crystallized ligands or synthetic enzyme inhibitors.
authors.affiliation: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. mary.setzer@uah.edu.
authors.forename: Mary Snow
authors.initials: MS
authors.lastname: Setzer
authors.affiliation: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. kgb0011@uah.edu.
authors.forename: Kendall G
authors.initials: KG
authors.lastname: Byler
authors.affiliation: Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA. ifedayo.v.ogungbe@jsums.edu.
authors.forename: Ifedayo Victor
authors.initials: IV
authors.lastname: Ogungbe
authors.affiliation: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. wsetzer@chemistry.uah.edu.
authors.forename: William N
authors.initials: WN
authors.lastname: Setzer
keywords: Trichomonas vaginalis; drug discovery; emerging infectious disease; in silico