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

机译：3,5-二羟基庚酸盐作为3-羟基-3-甲基 - 谷氨酸 - COA还原酶（HMGR）抑制剂的对接研究

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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.

机译：研究了3,5-二羟基庚酸盐中的3-羟基-3-甲基戊酰基辅酶（HMGR）及其结合模式。氢键是粘合位点的重要相互作用。氢键之间的线性相关系数r（Hbond ）得分和PIC50是-0.65.高活性化合物和HMGR氨基酸残基Ser684b，Lys692b和Lys735a之间是羧基之间的氢键相互作用。

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《International conference on computational sciences and engineering》|2013年||共4页
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Huajun Luo; Junzhi Wang; Kun Zou; Weiqiao Deng;
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中图分类计算技术、计算机技术;
关键词
Docking; 3,5-dihydroxy heptenoates; HMGR;

机译：对接;3,5-二羟基庚酸盐;HMGR;

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专利

1. ASYMMETRIC SYNTHESIS OF 3,5-DIHYDROXY-6(E)-HEPTENOATE-CONTAINING HMG-COA REDUCTASE INHIBITORS [J] . Tempkin G., Chen CP., Underwood R., Tetrahedron . 1997,第31期

机译：含3,5-二羟基-6（E）-庚酸酯的HMG-COA还原酶抑制剂的不对称合成
2. Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA). [J] . Thilagavathi R, Kumar R, Aparna V, Bioorganic and Medicinal Chemistry Letters . 2005,第4期

机译：通过比较分子相似性指数分析（CoMSIA），研究了咪唑基和N-吡咯基庚烯酸酯作为3-羟基-3-甲基戊二酰辅酶A还原酶（HMGR）抑制剂的三维定量结构（3-D QSAR）活性关系。
3. Inhibitor design for 3-hydroxy-3-methyl-glutaryl-CoA reductase enzyme; molecular docking and determination of molecular and electronic properties of ligands by density functional theory method [J] . Ercan Selami, Cinar Ercan, ozaydin Cihat, Journal of Heterocyclic Chemistry: The International Journal of Heterocyclic Chemistry . 2020,第7期

机译：3-羟基-3-甲基 - 谷氨酸 - COA还原酶酶抑制剂设计; 密度函数理论方法分子对接与配体分子和电子性质的测定
4. Docking study on 3,5-dihydroxy heptenoates as 3-hydroxy-3-methyl-glutaryl-CoA reductase (HMGR) inhibitors [C] . Huajun Luo, Junzhi Wang, Kun Zou, 2013 International conference on computational sciences and engineering . 2013

机译：3,5-二羟基庚烯酸酯作为3-羟基-3-甲基-戊二酰辅酶A还原酶（HMGR）抑制剂的对接研究
5. Diversity-generating mechanisms of non-ribosomal peptide synthetases: I. Enzymes in the biosynthesis of 3,5-dihydroxy-L-phenylglycine. II. Thioesterase domain of the surfactin synthetase. [D] . Tseng, Claire Chia-Hui. 2004

机译：非核糖体肽合成酶的多样性产生机制：I. 3,5-二羟基-L-苯基甘氨酸生物合成中的酶。二。表面活性素合成酶的硫酯酶结构域。
6. Effect of Concomitant 3-Hydroxy-3-Methyl-Glutaryl-CoA Reductase Inhibitor Therapy on Creatine Phosphokinase Levels and Mortality Among Patients Receiving Daptomycin: Retrospective Cohort Study [O] . Heather L. McConnell, Elizabeth T. Perris, Colleen Lowry, 2014

机译：同期接受3-羟基-3-甲基-谷氨酰-CoA还原酶抑制剂治疗对达托霉素患者肌酸磷酸激酶水平和死亡率的影响
7. Effect of Concomitant 3-Hydroxy-3-Methyl-Glutaryl-CoA Reductase Inhibitor Therapy on Creatine Phosphokinase Levels and Mortality Among Patients Receiving Daptomycin: Retrospective Cohort Study [O] . Heather L. McConnell, Elizabeth T. Perris, Colleen Lowry, 2014

机译：同期接受3-羟基-3-甲基-谷氨酰-CoA还原酶抑制剂治疗对达托霉素患者肌酸磷酸激酶水平和死亡率的影响

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

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