Structure-activity relationship of channel binding affinity of quaternary ammonium ions
文献类型：期刊论文
| 作者 | Zhao, SR; Jiang, HL ; Rong, SB; Chen, KX; Ji, RY
|
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 1997-11 |
| 卷号 | 18期号:6页码:497-500 |
| 关键词 | potassium channels ammonium compounds structure-activity relationship solvation energy least-squares analysis computer-aided design |
| ISSN号 | 0253-9756 |
| 文献子类 | Article |
| 英文摘要 | AIM: To explore the structure-activity relationship of quaternary ammonium (QA) ions at the external binding site of K+ channel. METHODS: InsightII and MOPAC 6.0 molecular modeling package were used to calculate the free energy of hydration (Delta G(hydration)), the energy of the highest occupied orbital (E-HOMO), and the energy of the lowest unoccupied orbital (E-LUMO) for each QA ion, respectively. The partial least square method was used to analyze the relationship between the binding free energy and these descriptive parameters. RESULTS: Generally, the higher the E-LUMO of a QA ion was, the weaker its solvation was and accordingly the stronger binding affinity. For a QA ion larger than tetraethylammonium (TEA), its large size was unfavorable to its channel binding affinity. CONCLUSION: The binding affinity of all QA ions correlated well with Delta G(hydration) and E-LUMO. |
| WOS关键词 | CLONED POTASSIUM CHANNELS ; SELECTIVITY ; SITE |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:A1997YE13600005 |
| 出版者 | ACTA PHARMACOLOGICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274881]  |
| 专题 | 药物发现与设计中心 |
| 作者单位 | CHINESE ACAD SCI,SHANGHAI INST MAT MED,SHANGHAI 200031,PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | Zhao, SR,Jiang, HL,Rong, SB,et al. Structure-activity relationship of channel binding affinity of quaternary ammonium ions[J]. ACTA PHARMACOLOGICA SINICA,1997,18(6):497-500. |
| APA | Zhao, SR,Jiang, HL,Rong, SB,Chen, KX,&Ji, RY.(1997).Structure-activity relationship of channel binding affinity of quaternary ammonium ions.ACTA PHARMACOLOGICA SINICA,18(6),497-500. |
| MLA | Zhao, SR,et al."Structure-activity relationship of channel binding affinity of quaternary ammonium ions".ACTA PHARMACOLOGICA SINICA 18.6(1997):497-500. |
入库方式： OAI收割
来源：上海药物研究所
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