Targeting CYP51 for drug design by the contributions of molecular modeling

CYP51 is an enzyme of sterol biosynthesis pathway present in animals, plants, protozoa and fungi. This enzyme is described as an important drug target that is still of interest. Therefore, in this work we reviewed the structure and function of CYP51 and explored the molecular modeling approaches for the development of new antifungal and antiprotozoans that target this enzyme. Crystallographic structures of CYP51 of some organisms have already been described in the literature, which enable the construction of homology models of other organisms enzymes and molecular docking studies of new ligands. Some new series of azoles with antifungal or antiprotozoan activities present their binding mode and interactions described showing important residues of the active site. Molecular modeling is an important tool to be explored for the discovery and optimization of CYP51 inhibitors with better activities, pharmacokinetics and toxicological profiles. This article is protected by copyright. All rights reserved.