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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。
In order to study the stability and molecular recognition mechanism of β-cyclodextrin and bile acid formation inclusion complex, molecular dynamics simulation of β-cyclodextrin and different bile acids molecular recognition was carried out by flexible docking method Rigid docking methods were compared. The results show that the structure obtained by flexible docking is more reasonable than the corresponding rigid docking structure. The stability of inclusion decreases with the increase of the number of hydroxyl groups in bile acids. For the bile acids containing the same number of hydroxyl groups, The location and orientation also influence the stability of inclusion. Van der Waals energy and desolvation are the main factors affecting the stability of inclusion.