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Docking and molecular dynamics studies on the interaction of four imidazoline derivatives with potassium ion channel (Kir6.2)
Zhang, Rui1,2; Wang, Zhiguo1,2; Ling, Baoping3; Liu, Yongjun1,3; Liu, Chengbu3
2010
发表期刊MOLECULAR SIMULATION
ISSN0892-7022
卷号36期号:2页码:166-174
文章类型Article
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.
关键词Imidazoline k(Atp) Autodock Gromacs Molecular Dynamics
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]K-ATP CHANNELS ; BETA-CELL ; FUNCTIONAL-ANALYSIS ; INSULIN-SECRETION ; BINDING-SITE ; RX871024 ; IDENTIFICATION ; SIMULATIONS ; SYSTEMS ; ISLETS
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000274421300007
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/1774
专题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
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GB/T 7714
Zhang, Rui,Wang, Zhiguo,Ling, Baoping,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 Zhang, Rui,Wang, Zhiguo,Ling, Baoping,Liu, Yongjun,&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 Zhang, Rui,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.
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