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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<jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51 and explored the molecular modeling approaches for the development of new antifungal and antiprotozoans that target this enzyme. Crystallographic structures of<jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51 of some organisms have already been described in the literature, which enable the construction of homology models of other organisms\u2019 enzymes and molecular docking studies of new ligands. The binding mode and interactions of some new series of azoles with antifungal or antiprotozoan activities has been studied and showed important residues of the active site. 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