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Structure-based rational quest for potential novel inhibitors of human HMG-CoA reductase by combining CoMFA 3D QSAR modeling and virtual screening

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成果类型:
期刊论文
作者:
Zhang, Qing Y.;Wan, Jian*;Xu, Xin;Yang, Guang F.;Ren, Yan L.;...
通讯作者:
Wan, Jian
作者机构:
[Wan, Jian] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, CCNU, Minist Educ,Coll Chem, Wuhan 430079, Peoples R China.
Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Coll Chem & Chem Engn, Ctr Theoret Chem, Xiamen 361005, Peoples R China.
Wuhan Univ, Basic Med Sch, Dept Pharmacol, Wuhan 430071, Peoples R China.
通讯机构:
[Wan, Jian] C
Cent China Normal Univ, Key Lab Pesticide & Chem Biol, CCNU, Minist Educ,Coll Chem, Wuhan 430079, Peoples R China.
语种:
英文
期刊:
ACS Combinatorial Science
ISSN:
2156-8952
年:
2007
卷:
9
期:
1
页码:
131–138
机构署名:
本校为第一且通讯机构
院系归属:
化学学院
摘要:
3-Hydroxy-3-methylglutaryl-coenzyme A reductase (HMGR) catalyzes the formation of mevalonate. In many classes of organisms, this is the committed step leading to the synthesis of essential compounds, such as cholesterol. However, a high level of cholesterol is an important risk factor for coronary heart disease, for which an effective clinical treatment is to block HMGR using inhibitors like statins. Recently the structures of catalytic portion of human HMGR complexed with six different statins have been determined by a delicate crystallography study (Istvan and Deisenhofer Science 2001, 292, ...

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