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.
Highlights
Trichomoniasis is a sexually-transmitted disease (STD) caused by the parasitic protozoanTrichomonas vaginalis and is the most common non-viral STD with an estimated 3.7 million cases in the United States [1]
Homology models for each of the Trichomonas proteins that are not currently available from the Protein Data Bank (PDB) were constructed from crystal structure templates found in the Protein Data
As can be seen in the Ramachandran plots of the homology models, outlier residues are not located in the active sites of the target proteins, and the binding site residues lie within the allowed regions of the psi-phi angle islands
Summary
Trichomoniasis is a sexually-transmitted disease (STD) caused by the parasitic protozoan. Trichomonas vaginalis and is the most common non-viral STD with an estimated 3.7 million cases in the United States [1]. About 30% of individuals infected with T. vaginalis experience symptoms of genital discomfort, itching, burning or discharge, but there can be severe inflammation, increased risk of HIV infection, cervical cancer, preterm delivery and low birth weight [1]. Trichomoniasis can be treated with antibiotics, usually metronidazole or tinidazole, but there are increasing reports of resistance to these drugs [2]. There are currently no alternative drugs approved for the treatment of refractory cases of trichomoniasis, emphasizing the need for new treatment options. Recent investigations have identified several T. vaginalis proteins that may serve as targets for drug discovery and development [3,4].
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