Molecular modeling studies of natural substances with biological activity against T. cruzi

Abstract

The popularization of the term "neglected diseases" increased in the middle of the 1970s with a programme from the Rockefeller foundation. One of the diseases consider as neglected is Chagas' disease. The studies on this disease started after the discovery made by Carlos Ribeiro Justiniano das Chagas, whom identifies the etiological agent called Trypanossoma cruzi, but he doesn't have any substantial results in the time. The great majority of infection cases related to this disease occurs in the western hemisphere, and it has different ways of transmission such as contact with feces from insect vectors, blood transfusion from individual that have the disease to other people whom don't have it, human organ transplantation, foods contaminated with parasites and, lastly, congenital infection. Because the scarcity in the medicine forms for the treatment of Chagas' disease, more studies about possible candidates to drugs are necessary. Therefore, this project has as principal goal the use of concepts from computational medicinal chemistry and some of its techniques (such as docking, redocking and reverse docking) to search new bioactive ligands (from natural origin) for biological targets related to Chagas' disease. So, we expect to contribute for the knowledge of the main interactions between the substances selected for this study and the active sites of the involved biological receptors in order to plan new drug candidates for Chagas' disease.