【摘要】 为了研究β-环糊精与胆汁酸形成包结物的稳定性和分子识别机制,采用自行研制的柔性对接算法对β-环糊精和不同胆汁酸的分子识别进行了分子力学模拟,并和刚性对接方式进行了比较。结果表明:柔性对接优化得到的结构比相应的刚性对接得到的结构更合理;包结物的稳定性随着胆汁酸所含羟基数目的增加而降低;对于含有相同羟基数目的胆汁酸,羟基的位置及其取向对包结物的稳定性也存在影响;范德华能和去溶剂化能是影响包结物稳定性的主要因素。更多还原

【Abstract】 To study the stabilities of the inclusion complexes and the recognition mechanism of β-cyclodextrins (β-CD) with bile acids, a flexible docking algorithm was employed to investigate the molecular interactions of β-CD and bile acids in aqueous solution by molecular mechanics simulation. An implicit solvent model was applied to calculate the solvent effect in aqueous solution. A detail comparison between the flexible docking and the rigid docking had been made. The comparison results show that the optimized structures by the flexible docking algorithm are more reasonable than those by the rigid docking method. The calculated results indicate that the number and the location of hydroxyl in the bile acids will affect the stabilities of the inclusion complexes. It is due to the fact that the bile acid molecules were hindered by the hydrophilic hydroxyl in inserting into the cavity of β-CD. It is also found that the Van der Waals energy and the desolvation energy are the main contributors to the stability of the inclusion complexes.更多还原