title: Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target.
abstract: Compelling evidence have demonstrated the role of lipase activity in the pathogenicity of Malassezia globosa toward dandruff and seborrheic dermatitis (D/SD). As a representative secreted lipase from M. globosa CBS 7966, Malassezia globosa LIP1 (SMG1) is considered a potential anti-dandruff target. In this study, homology modeling, docking-based virtual screening and in vitro lipase-based assay were integrated to identify the first hit compound against SMG1, with an IC50 of 20 μM against synthetic lipase substrate, and of 0.19 μM when using natural lipase substrate. Evaluation of similar compounds, along with docking, offered information on the binding patterns of the hit compound. This work is expected to serve as a starting point for the rational design of more potent inhibitors against SMG1.
authors.affiliation: College of Light Industry and Food Sciences, Key Lab of Fermentation and Enzyme Engineering, South China University of Technology, No. 381, Wushan Road, Guangzhou 510641, PR China. Electronic address: ybbitwxf@163.com.
authors.forename: Shaohua
authors.initials: S
authors.lastname: Guo
authors.affiliation: Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, No. 280, Chongqing Road, Shanghai 200025, PR China. Electronic address: huangwkk@gmail.com.
authors.forename: Wenkang
authors.initials: W
authors.lastname: Huang
authors.affiliation: Department of Pathophysiology, Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education, Shanghai Jiao Tong University, School of Medicine, No. 280, Chongqing Road, Shanghai 200025, PR China. Electronic address: jian.zhang@sjtu.edu.cn.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhang
authors.affiliation: College of Light Industry and Food Sciences, Key Lab of Fermentation and Enzyme Engineering, South China University of Technology, No. 381, Wushan Road, Guangzhou 510641, PR China. Electronic address: yonghw@scut.edu.cn.
authors.forename: Yonghua
authors.initials: Y
authors.lastname: Wang
mesh_terms: D063807:Dandruff / Q000517:prevention & control*; D012628:Dermatitis, Seborrheic / Q000517:prevention & control*; D008049:Lipase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D008290:Malassezia / Q000737:chemistry*
chemical_list: D008049:Lipase
keywords: Dandruff; Lipase inhibitor; Malassezia globosa LIP1; SMG1; Seborrheic dermatitis