Discovery of New Liver X Receptor Agonists by Pharmacophore Modeling and Shape-Based Virtual Screening

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• 作者：Veronika Temml ; Constance V. Voss ; Verena M. Dirsch ; Daniela Schuster
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：February 24, 2014
• 年：2014
• 卷：54
• 期：2
• 页码：367-371
• 全文大小：313K
• 年卷期：v.54,no.2(February 24, 2014)
• ISSN：1549-960X

文摘

Agonists of liver X receptors (LXR) 伪 and 尾 are important regulators of cholesterol metabolism, but agonism of the LXR伪 subtype appears to cause hepatic lipogenesis, suggesting LXR尾-selective activators are attractive new lipid lowering drugs. In this work, pharmacophore modeling and shape-based virtual screening were combined to predict new LXR尾-selective ligands. Out of the 10 predicted compounds, three displayed significant LXR activity. Two activated both LXR subtypes. The third compound activated LXR尾 1.8-fold over LXR伪.