Computer-aided molecular modeling techniques for predicting the stability of drug-cyclodextrin inclusion complexes in aqueous solutions
Computer-aided molecular modeling techniques for predicting the stability of drug-cyclodextrin inclusion complexes in aqueous solutions
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DOI：
10.1016/s0009-2614(02)00410-4
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发表时间：
2002-06-07
影响因子：
2.8
通讯作者：
Mura, P
中科院分区：
文献类型：
--
作者：
Faucci, MT;Melani, F;Mura, P
利用分子模拟技术研究了环糊精与客体分子形成络合物的影响因素，并通过理论模型预测了环糊精与客体分子形成络合物的稳定性（对接能，主客体接触表面，分子间相互作用场）计算从复杂的结构在最小构象能，通过基于分子动力学模拟的随机方法获得。以萘普生、布洛芬、酮洛芬和异丁洛芬为模型药物分子。多元回归分析允许识别复合物稳定性的显著因素。建立了log K-s与环糊精和药物的络合对接能及亲脂分子场的数学模型（r = 0.897）。(C)2002 Elsevier Science B. V.保留所有权利。
Molecular modeling was used to investigate factors influencing complex formation between cyclodextrins and guest molecules and predict their stability through a theoretical model based on the search for a correlation between experimental stability constants (K-s) and some theoretical parameters describing complexation (docking energy, host-guest contact surfaces, intermolecular interaction fields) calculated from complex structures at a minimum conformational energy, obtained through stochastic methods based on molecular dynamic simulations. Naproxen, ibuprofen, ketoprofen and ibuproxam were used as model drug molecules. Multiple Regression Analysis allowed identification of the significant factors for the complex stability. A mathematical model (r = 0.897) related log K-s with complex docking energy and lipophilic molecular fields of cyclodextrin and drug. (C) 2002 Elsevier Science B.V. All rights reserved.