Structure-based virtual screening and ADME/T-based prediction analysis for the discovery of novel antifungal CYP51 inhibitors.

ABSTRACT: With the increasing incidence of pathogenic fungi and drug-resistant fungi in clinic, it has become very important to develop the novel rate-limiting enzyme 14α-demethylase (CYP51) as an antifungal inhibitor. In this study, a method involving structure-based virtual screening was employed. First, a publicly available database was obtained from the Dow Chemical Company, and the database was screened by the designed pharmacophore model of CYP51 inhibitors. Then, the pharmacophore search hits were docked into the CYP51 crystal structure. Finally, sixteen compounds were selected for in vitro antifungal inhibition assay, and most of the compounds showed a certain degree of antifungal activity. In particular, compounds 3, 4, and 9 exhibited significant antifungal and

SUBMITTER: Sun B 

PROVIDER: S-EPMC6072327 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature