Here we describe the use of molecular docking, molecular dynamics, and scaffold replacement studies in the development of new ligands the selectively activate the beta Isoform of the liver X receptor. The LXR nuclear receptor is responsible for regulating blood cholesterol and triglyceride levels. Selective activation of LXR-Beta has been shown to lower blood cholesterol levels without adverse effects on triglyceride levels. Here we use the scaffold replacement method to develop new beta-selective ligands of LXR. Particular ligand-residue interactions responsible for LXR Isoform selectivity are investigated using molecular dynamic simulations and the glycine-scanning method.

In silico development of novel isoform selective LXR agonist ligands

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.