Bimodal complexations of steroids with cyclodextrins by a flexible docking algorithm
Bimodal complexations of steroids with cyclodextrins by a flexible docking algorithm
复制标题
通过灵活的对接算法实现类固醇与环糊精的双峰络合
DOI：
10.1007/s10847-004-5238-3
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发表时间：
2005-02-01
影响因子：
2.3
通讯作者：
Pan, ZX
中科院分区：
文献类型：
--
作者：
Cai, WS;Yao, XX;Pan, ZX
通过优化方法和经验函数，开发了一种灵活的对接算法，用于研究环糊精与类固醇在水溶液中的包合物。该函数用于估计结合自由能，包括分子间相互作用能、构象能变化和溶剂化能。通过该算法研究了十二种类固醇在β-和γ-CD腔中的双峰络合。对于空腔中客体的两个方向，研究了可能的结合区域，并获得了结合区域中包合物的最低能量。每个方向的稳定常数是通过定量模型根据优化的能量分量估计的。因此，最终从结果中找出了客人的偏好倾向。
A flexible docking algorithm was developed for studying the inclusion complexes of cyclodextrins with steroids in aqueous solution by an optimization method and an empirical function. The function is used to estimate the binding free energy including intermolecular interaction energy, the conformational energy change, and the solvation energy. The bimodal complexations of twelve steroids in β- and γ-CD cavities were studied by the algorithm. For the two orientations of the guests in the cavity, the possible binding regions were investigated, and the lowest energies for the inclusion complexes in the binding regions were obtained. The stability constant for each orientation was estimated from the optimized energy components by a quantitative model. Therefore, the preferential orientations of the guests were found out from the results finally.