Virtual screening applied to search of inhibitors of trypanosoma cruzi trypanothione reductase employing the natural products database from bahia state (NatProDB)

Abstract

Neglected Tropical Diseases (NTDs) affect primarily the most vulnerable populations in developing countries and are the major causes of bacterial, parasitic and viral infections. According to the World Health Organization (WHO), Chagas disease, caused by Trypanosoma cruzi, affects 21 countries in Latin America and it is a public health problem. There is no effective treatment for this disease, especially in its chronic phase, since there is a low perspective of financial return to the pharmaceutical industry. Thus, one way to work around this limitation is through the Virtual Screening based on the structure of Trypanothione Reductase of Trypanosoma cruzi (TcTR) using the AutoDock v.4.2 program, we selected the best compounds listed from the Natural Products Database of Bahia State (NatProDB), classifying them according to their energy values of protein-ligand interactions (- 12,41 kcal/mol a - 8,59 kcal/mol). Our analysis also revealed, through automatic analysis of docking conformations using a self-organizing map (AuPosSOM), which innovative chemical groups are present in NatProDB and which could assist in the drug design against NTD. The use of these computational techniques can help us to verify which interactions are required to inhibit selectively this enzyme, a validated target, and that could eventually result in novel anti- Chagas disease agents.