Computer Virtual Screening of Farnesoid X Receptor Inhibitors Based on the TCM Database
- VernacularTitle:基于中草药数据库的法尼酯受体抑制剂的计算机虚拟筛选
- Author:
Wei ZHU
;
Xinmin RUAN
- Publication Type:Journal Article
- Keywords:
Computer virtual screening;
Traditional Chinese medicine;
Farnesoid X receptor;
Molecular docking
- From:
China Pharmacy
2001;0(07):-
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE: To seek for the farnesoid X receptor (FXR) inhibitors from the TCM database using chemoinformatics.METHODS: Three-dimensional structure active fraction of FXR-fexaramine compound (PDB code: 1OSH) was analyzed using Cerius2 4.10 software package developed by Accerlrys company.Ligandfit module was applied for molecular docking.RESULTS: 10 compounds which were predicted to have good interactions with FXR were screened using docking score of original inhibitor (fexaramine) and the receptor as threshold value.CONCLUSION: The study could be helpful for development of new lipid-lowering drug and further study of mechanism of FXR and pharmaceutical molecular.
