Tropical and Subtropical Parasitic Diseases: Targets for a New Approach to Virtual Screening

Abstract

Computational techniques are widely used to reduce costs associated with new drug development with the ability to bind a specific molecular target. These studies need a Brookhaven protein data bank structure sample of the enzyme interaction with an inhibitor of adequate size. In this context, a new computational methodology is postulated to be used when there are no published samples fulfilling this requirements. In this study, 7 compounds, which showed anti-T. cruzi, L. donovani and L. infantum properties, and proved to be inhibitors of their Fe-SOD enzymes, have been theoretically evaluated against related parasites Fe-SOD enzymes, which have been proposed as targets for antiparasitic drugs. This methodology may be applied to similar cases and also to generate starting structures to be used with different CADD methods Keywords: docking · iron superoxide dismutase · neglected diseases · structure-activity relationships · virtual screening[a] M.

Chagas Disease: Perspectives on the Past and Present and Challenges in Drug Discovery

“…In recent years, factors that have hindered the development of new drugs have been extensively discussed in the literature. The lack of accurate biomarkers for treatment, failure in diagnoses, diversity of strains of the parasite, problems with the standardization of methodologies such as in vivo animal models, different host cell culture lines and problems in the translation process among other factors are barriers for the development of new drugs [ 6 , 13 , 20 , 21 ].…”