Improved Model of Lanosterol 14α??Demethylase by Ligand??Supported Homology Modeling: Validation by Virtual Screening and Azole Optimization

C Sheng, W Wang, X Che, G Dong, S Wang…

Index: Sheng, Chunquan; Wang, Wenya; Che, Xiaoying; Dong, Guoqiang; Wang, Shengzheng; Ji, Haitao; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian ChemMedChem, 2010 , vol. 5, # 3 p. 390 - 397

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Citation Number: 31

Abstract

Abstract Lanosterol 14α-demethylase (CYP51) is an important target for antifungal drugs. An improved three-dimensional model of CYP51 from Candida albicans (CACYP51) was constructed by ligand-supported homology modeling and molecular dynamics simulations. The accuracy of the constructed model was evaluated by its performance in a small-scale virtual screen. The results show that known CYP51 inhibitors were efficiently discriminated ...