作　　者： ; ; ; ; ; ;

机构地区： 广东工业大学轻工化工学院

出　　处： 《化学学报》 2011年第17期2026-2030,共5页

摘　　要： 采用分子对接和分子动力学方法,研究了雪卡毒素与其毒性作用靶点之一钠通道的结合模式,并与钠通道阻滞剂奎尼丁比较.研究结果表明,雪卡毒素、奎尼丁与钠通道作用方式有所不同.分子动力学模拟表明,对接受体-配体复合物体系在2.5 ns的模拟过程中稳定.奎尼丁在钠通道中央与GLU1784,THR1858各形成1个稳定氢键,吡啶环与PHE1791有疏水相互作用.雪卡毒素在钠通道外侧与SER1782,GLU1784,LEU1786以及GLU1788各形成1个持续存在的氢键,从而激活钠通道产生毒性作用. Binding modes between CTX（Ciguatoxin） and sodium channel,which is one of the targets about CTX toxic effects,were simulated through molecular docking and dynamics method,compared with Quinidine.The docking results indicated that CTX and Quinidine shared different binding modes to sodium channel.The ligand-receptor complexes obtained by molecular docking are stable during 2.5 ns molecular dynamics simulation.Quinidine is tightly held to sodium channel centeral residues of GLU1784 and THR1858 with one hydrogen bond respectively.Its pyridine ring has hydrophobic interactions with residue of PHE1791,which produces the effect of sodium channel block.The binding site of CTX is far away from sodium channel center,one stable hydrogen bond interaction has been formed with residues of SER1782,GLU1784,LEU1786 and GLU1788 respectively.It may promote sodium channel opening and activate so-dium channel,and produce its toxic effects.

关 键 词： 分子对接 分子动力学 雪卡毒素 钠通道 毒性机制

领　　域： [化学工程]