Advancement of Chagas Disease Treatment through the Identification of Potential Natural and Synthetic Product Targets in the Trypanosoma Cruzi Proteome

The use of a computational approach to drug discovery has paved way towards polypharmalogical advancement and the improvement of existing drugs. The methods of docking, virtual screening, and active site similarity search were used to identify possible natural and synthetic compounds from the NADI (Nature-Based Drug Discovery Resource) and the NCI Diversity Set II databases that may exhibit favorable characteristics in binding to the selected Trypanosoma Cruzi (T. Cruzi) proteins, Trans-sialidase and gp63. A binding pocket similarity search across the T. Cruzi proteome for the two selected proteins along with the results of virtual screening highlights the potential off target bindings of these compounds to similar proteins within the proteome. The data gathered provides a useful prediction of protein ligand interactions as well as the specificity of these compounds to targeted proteins.