Docking study on 3,5-dihydroxy heptenoates as 3-hydroxy-3-methyl-glutaryl-CoA reductase (HMGR) inhibitors

摘要：

　　Molecular docking of 3,5-dihydroxy heptenoates into 3-Hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) and its binding mode were studied.Hydrogen bond is an important interaction in bonding site.The linear correlation coefficient R between hydrogen bond (HBond) score and pIC50 was -0.65.There are hydrogen bond interactions between carboxyl group of high activity compound and HMGR amino acid residues Ser684B,Lys692B and Lys735A.

关键词： Docking 3,5-dihydroxy heptenoates HMGR

作者: Huajun Luo Junzhi Wang Kun Zou Weiqiao Deng

作者单位: College of Chemistry & Life Science, China Three Gorges University, Yichang, Hubei 443002, China College of Chemistry & Life Science, China Three Gorges University, Yichang, Hubei 443002, China;Dal

会议类型: 国际会议

会议名称: 2013 International Conference on Computational Science and Engineering(2013年计算科学与工程国际学术研讨会)

会议地点: 青岛

会议语种:英文

页码: 278-281

在线出版日期: 2013-07-01（万方平台首次上网日期，不代表论文的发表时间）