Computer-Simulated Screening-Based Discovery of Three Potential LXR Agonists from Chemical Components Derived from Huanglian Jiedu Decoction

Liver X receptors (LXRs) has become an attractive target for the treatment of many diseases such as hyperlipidemia and diabetes. In this study, SiteID program was used to identify the active sites for the two subtypes of LXRs, namely LXRα and LXRβ. Molecular docking was used to screen LXRs antagonist from the molecular library of Huanglian jiedu decoction (HJD), a traditional Chinese medicines which has effect on hyperlipidemia, and to explore the binding mode between the ligands and receptors. The results of this molecular docking studies suggest that Baicalin, 5, 2´, 6´-Trihydroxy-7, 8-dimethoxy flavone and Gardenin were LXRβ selective agonists. This indicates one of the molecular mechanisms of HJD´s effect on hyperlipidemia.