Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation
文献类型：期刊论文
| 作者 | Du, L; Zhang, ZS; Luo, XM ; Chen, KX; Shen, X; Jiang, HL
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| 刊名 | JOURNAL OF BIOCHEMISTRY
 |
| 出版日期 | 2006-04 |
| 卷号 | 139期号:4页码:715-723 |
| 关键词 | arachidonic acid 5-lipoxygenase inhibitors molecular docking surface plasmon resonance (SPR) |
| ISSN号 | 0021-924X |
| DOI | 10.1093/jb/mvj084 |
| 文献子类 | Article |
| 英文摘要 | The binding features of a series of 5-lipoxygenase (5-LOX) inhibitors (caffeic acid, NDGA, AA-861, CDC, esculetin, gossypol and phenidone) to human 5-LOX have been studied by using surface plasmon resonance biosensor (SPR) technology based Biacore 3000 and molecular docking simulation analyses. The SPR results showed that the equilibrium dissociation constant (K-D) values evaluated by Biacore 3000 for the inhibitors showed a good correlation with its reported IC50, suggesting that SPR technology might be applicable as a direct assay method in screening new 5-LOX inhibitors at an early stage. In addition, the 3D structural model of 5-LOX was generated according to the crystal structure of rabbit reticulocyte 15-lipoxygenase, and the molecular docking simulation analyses revealed that the predicted binding free energies for the inhibitors correlated well with the K-D values measured by SPR assay, which implies the correctness of the constructed 3D structural model of 5-LOX. This current work has potential for application in structure-based 5-LOX inhibitor discovery. |
| WOS关键词 | SLOW-REACTING SUBSTANCE ; ARACHIDONATE 5-LIPOXYGENASE ; ORBITAL ELECTRONEGATIVITY ; LEUKOTRIENE BIOSYNTHESIS ; SELECTIVE INHIBITOR ; CALCIUM STIMULATION ; HUMAN-LEUKOCYTES ; ENZYME-ACTIVITY ; CAFFEIC ACID ; LIPOXYGENASE |
| WOS研究方向 | Biochemistry & Molecular Biology |
| 语种 | 英语 |
| WOS记录号 | WOS:000237887000011 |
| 出版者 | JAPANESE BIOCHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273629]  |
| 专题 | 药理学第三研究室 中科院受体结构与功能重点实验室 新药研究国家重点实验室 药物发现与设计中心 |
| 通讯作者 | Shen, X |
| 作者单位 | 1.Chinese Acad Sci, Grad Sch, Shanghai Inst Mat Med,State Key Lab Drug Res, Shanghai Inst Biol Sci,Drug Discovery & Design Ct, Shanghai 201203, Peoples R China 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Du, L,Zhang, ZS,Luo, XM,et al. Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation[J]. JOURNAL OF BIOCHEMISTRY,2006,139(4):715-723. |
| APA | Du, L,Zhang, ZS,Luo, XM,Chen, KX,Shen, X,&Jiang, HL.(2006).Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation.JOURNAL OF BIOCHEMISTRY,139(4),715-723. |
| MLA | Du, L,et al."Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation".JOURNAL OF BIOCHEMISTRY 139.4(2006):715-723. |
入库方式： OAI收割
来源：上海药物研究所
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