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

Abstract

Computational techniques are widely used toreduce costs associated with new drug development withthe ability to bind a specific molecular target. These studiesneed a Brookhaven protein data bank structure sample ofthe enzyme interaction with an inhibitor of adequate size.In this context, a new computational methodology ispostulated to be used when there are no published samplesfulfilling this requirements. In this study, 7 compounds,which showed anti-T. cruzi, L. donovani and L. infantumproperties, and proved to be inhibitors of their Fe-SODenzymes, have been theoretically evaluated against relatedparasites Fe-SOD enzymes, which have been proposed astargets for antiparasitic drugs. This methodology may beapplied to similar cases and also to generate startingstructures to be used with different CADD methods.