Characteristics of huperzine A structure in huperzine A acetylcholinesterase complex - A quantum chemistry study
文献类型：期刊论文
| 作者 | Zhu, WL ; Jiang, HL; Chen, JZ; Gu, JD; Liu, DX; Lin, MW; Chen, KX; Ji, RY; Cao, Y
|
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 1998 |
| 卷号 | 56期号:3页码:233-237 |
| 关键词 | quantum chemistry Huperzine A AChE-HupA complex |
| ISSN号 | 0567-7351 |
| 文献子类 | Article |
| 英文摘要 | The difference between Huperzine A (HupA) structure in Acetylcholinesterase (AChE)-HupA complex and the structure in gase phase has been studied by using ab initio method of quantum chemistry. The model system composed of 10 atoms abstracted from the active site of HupA-AChE complex and of the 1929 point charges around the 410 atoms was calculated employing HF/4-31G method. The HupA itself in gase phase state was optimized with HF/4-31G. The calculation result indicated that the binding conformer of HupA did not adopt its lowest energy conformer. The energy difference between the binding conformer and the global minimal energy conformer of HupA is 91.8kj/mol. The changes of LUMO and HOMO energies indicate that the electrons were transferred between AChE and HupA. Great changes have been taken place for the total atomic charge, bond lenghthes and orientations of some of the atoms and bonds in HupA when binds to the AChE: the C=O and N-H bond of amide group and the N-H bond of the amino group of HupA have been elongated and weakened in HupA-AChe complex, the torsion angle of bond C(3)-C(8)-N(21)-H(35) alters even about 20 degrees. These changes are caused by the hydrogen bonds formation between HupA and AChE. All of these are useful clues for designing novel huperzine A analogs to inhibit the activity of acetylcholinesterase. |
| WOS关键词 | ANALOGS |
| WOS研究方向 | Chemistry |
| 语种 | 日语 |
| CSCD记录号 | CSCD:444832 |
| WOS记录号 | WOS:000072849300004 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274862]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Zhu, WL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 200031, Peoples R China 2.Suzhou Univ, Dept Chem, Suzhou 215006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, WL,Jiang, HL,Chen, JZ,et al. Characteristics of huperzine A structure in huperzine A acetylcholinesterase complex - A quantum chemistry study[J]. ACTA CHIMICA SINICA,1998,56(3):233-237. |
| APA | Zhu, WL.,Jiang, HL.,Chen, JZ.,Gu, JD.,Liu, DX.,...&Cao, Y.(1998).Characteristics of huperzine A structure in huperzine A acetylcholinesterase complex - A quantum chemistry study.ACTA CHIMICA SINICA,56(3),233-237. |
| MLA | Zhu, WL,et al."Characteristics of huperzine A structure in huperzine A acetylcholinesterase complex - A quantum chemistry study".ACTA CHIMICA SINICA 56.3(1998):233-237. |
入库方式： OAI收割
来源：上海药物研究所
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