title: Homology modeling, molecular docking and spectra assay studies of sterol 14α-demethylase from Penicillium digitatum.
abstract: Sterol 14α-demethylase from Penicillium digitatum (PdCYP51) is a prime target of antifungal drugs for citrus disease in plants. To design novel antifungal compounds, a homology model of PdCYP51 was constructed using the recently reported crystal structure of human CYP51 as the template. Molecular docking was performed to investigate the interaction of four commercial fungicides with the modeled enzyme. The side chain of these compounds interplayed with PdCYP51 mainly through hydrophobic and van der Waals interactions. Biochemical spectra analysis of inhibitors combined with PdCYP51 are also compatible with the docking results. This is the first molecular modeling for PdCYP51 based on the eukaryotic crystal structure of CYP51. The structural information and binding site mapping of PdCYP51 for different inhibitors obtained from this study could aid in screening and designing new antifungal compounds targeting this enzyme.
authors.affiliation: Hubei Key Laboratory of Genetic Regulation and Integrative Biology, College of Life Science, Central China Normal University, No. 152 Luo-Yu Road, Wuhan 430079, People's Republic of China.
authors.forename: Shuxiang
authors.initials: S
authors.lastname: Li
authors.forename: Jianhua
authors.initials: J
authors.lastname: Zhang
authors.forename: Shufen
authors.initials: S
authors.lastname: Cao
authors.forename: Rui
authors.initials: R
authors.lastname: Han
authors.forename: Yongze
authors.initials: Y
authors.lastname: Yuan
authors.forename: Jiangke
authors.initials: J
authors.lastname: Yang
authors.forename: Yunjun
authors.initials: Y
authors.lastname: Yan
authors.forename: Deli
authors.initials: D
authors.lastname: Liu
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry / Q000378:metabolism*; D003461:Crystallography; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D010407:Penicillium / Q000201:enzymology*; D011485:Protein Binding; D013057:Spectrum Analysis; D058886:Sterol 14-Demethylase / Q000737:chemistry / Q000378:metabolism*; D040681:Structural Homology, Protein; D013816:Thermodynamics; D014230:Triazoles / Q000737:chemistry / Q000378:metabolism
chemical_list: D000935:Antifungal Agents; D014230:Triazoles; D058886:Sterol 14-Demethylase