Comparison and analysis of the structures and binding modes of antifungal SE and CYP51 inhibitors

•We constructed the 3D structure of CASE using homology modeling.•The results indicate that SE and CYP51 inhibitors have common structural features.•This is first attempt to establish a theoretical basis for the discovery of dual target antifungalinhibitors (SE and CYP51).•The structure-activity relationship (SAR) was obtained by docking results with the pharmacophore model.