Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)
文献类型：期刊论文
| 作者 | Liu, Yongjun1,3; Zhang, Rui1,2; Wang, Zhiguo1,2; Ling, Baoping3; Liu, Chengbu3 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2010 |
| 卷号 | 36期号:2页码:166-174 |
| 关键词 | Imidazoline k(Atp) Autodock Gromacs Molecular Dynamics |
| ISSN号 | 0892-7022 |
| 文献子类 | Article |
| 英文摘要 | Kir6.2, a key component of the ATP-sensitive potassium channel (K(ATP)), can directly interact with imidazoline derivatives a kind of potential antidiabetic drug. This paper explores the interaction of Kir6.2 with four imidazoline derivatives by using AutoDock and Gromacs programs. The docking results reveal that the binding sites of the four imidazolines are different from each other: Idazoxan lies in a polar active pocket formed by residues H177, G299 and R301; while RX871024 is situated in a hydrophobic pocket composed of residues F168, M169 and I296; as for Efaroxan and Clonidine, residues H175, R177, K67 and W68 constitute the binding pocket. Based on the docking results, the four imidazoline/Kir6.2 complexes with explicit water and infinite lipid bilayer membrane were constructed to perform molecular dynamics (MD) simulation. The results of MD calculation are as follows: dioleoyl phosphatidyl choline bilayer membrane stabilised the structure of these complexes through polar and nonpolar interaction; Idazoxan and RX871024 are stably combined with Kir6.2 in their docking sites; Efaroxan has a minor change in contrast to the docking result; whereas Clonidine has an obvious change compared to docking conformation. The binding sites and interaction modes of these imidazolines with Kir6.2 may provide theoretical support in the pharmacological study of imidazoline drugs.; Kir6.2, a key component of the ATP-sensitive potassium channel (K(ATP)), can directly interact with imidazoline derivatives a kind of potential antidiabetic drug. This paper explores the interaction of Kir6.2 with four imidazoline derivatives by using AutoDock and Gromacs programs. The docking results reveal that the binding sites of the four imidazolines are different from each other: Idazoxan lies in a polar active pocket formed by residues H177, G299 and R301; while RX871024 is situated in a hydrophobic pocket composed of residues F168, M169 and I296; as for Efaroxan and Clonidine, residues H175, R177, K67 and W68 constitute the binding pocket. Based on the docking results, the four imidazoline/Kir6.2 complexes with explicit water and infinite lipid bilayer membrane were constructed to perform molecular dynamics (MD) simulation. The results of MD calculation are as follows: dioleoyl phosphatidyl choline bilayer membrane stabilised the structure of these complexes through polar and nonpolar interaction; Idazoxan and RX871024 are stably combined with Kir6.2 in their docking sites; Efaroxan has a minor change in contrast to the docking result; whereas Clonidine has an obvious change compared to docking conformation. The binding sites and interaction modes of these imidazolines with Kir6.2 may provide theoretical support in the pharmacological study of imidazoline drugs. |
| WOS关键词 | K-ATP CHANNELS ; BETA-CELL ; FUNCTIONAL-ANALYSIS ; INSULIN-SECRETION ; BINDING-SITE ; RX871024 ; IDENTIFICATION ; SIMULATIONS ; SYSTEMS ; ISLETS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000274421300007 |
| 公开日期 | 2011-12-13 |
| 源URL | [http://ir.nwipb.ac.cn//handle/363003/1774]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 作者单位 | 1.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yongjun,Zhang, Rui,Wang, Zhiguo,et al. Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)[J]. MOLECULAR SIMULATION,2010,36(2):166-174. |
| APA | Liu, Yongjun,Zhang, Rui,Wang, Zhiguo,Ling, Baoping,&Liu, Chengbu.(2010).Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2).MOLECULAR SIMULATION,36(2),166-174. |
| MLA | Liu, Yongjun,et al."Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)".MOLECULAR SIMULATION 36.2(2010):166-174. |
入库方式： OAI收割
来源：西北高原生物研究所
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