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Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations

文献类型：期刊论文

作者Guo, Tao1; Li, Haiyan1; Wu, Li1,2; Guo, Zhen1,3; Yin, Xianzhen1,3; Wang, Caifen1,4; Sun, Lixin4; Shao, Qun3; Gu, Jingkai2; York, Peter1
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2016-02-02
卷号120期号:7页码:981-991
ISSN号1089-5639
DOI10.1021/acs.jpca.5b11816
文献子类Article
英文摘要The control of supramolecular systems requires a thorough understanding of their dynamics, especially on a molecular level. It is extremely difficult to determine the thermokinetic parameters of supramolecular systems, such as drug-cyclodextrin complexes with fast association/dissociation processes by experimental techniques. In this paper, molecular modeling combined with novel mathematical relationships integrating the thermodynamic/thermokinetic parameters of a series of isomeric multiconfigurations to predict the overall parameters in a range of pH values have been employed to study supramolecular dynamics at the molecular level. A suitable form of Eyring's equation was derived and a two-stage model was introduced. The new approach enabled accurate prediction of the apparent dissociation/association (k(off)/k(on)) and unbinding/binding (k(_r)/k(r)) rate constants of the ubiquitous multiconfiguration complexes of the supramolecular system. The pyronine Y x 1 (PY) was used as a model system for the validation of the presented method. Interestingly, the predicted k(off) value ((40 +/- 1) x 10(5) s(-1), 298 K) of PY is largely in agreement with that previously determined by fluorescence correlation spectroscopy ((5 +/- 3) X 10(5) s(-1), 298 K). Moreover, the k(off)/k(on) and k(_r)/k(r) for flurbiprofen-beta-cylcodextrin and ibuprofen-beta-cyclodextrin systems were also predicted and suggested that the association processes are diffusion-controlled. The methodology is considered to be especially useful in the design and selection of excipients for a supramolecular system with preferred association and dissociation rate constants and understanding their mechanisms. It is believed that this new approach could be applicable to a wide range of ligand-receptor supramolecular systems and will surely help in understanding their complex mechanism.
WOS关键词MOLECULAR-DYNAMICS SIMULATIONS ; FREE-ENERGY CALCULATIONS ; BETA-CYCLODEXTRIN ; ALPHA-CYCLODEXTRIN ; AQUEOUS-SOLUTIONS ; BINDING PROCESS ; COMPLEXES ; INCLUSION ; WATER ; EQUILIBRIUM
资助项目National Natural Science Foundation of China[81373358] ; National Natural Science Foundation of China[81430087] ; Chinese Academy of Sciences[00000000]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000371103000004
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/276154]  
专题药物制剂研究中心
通讯作者Zhang, Jiwen
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Delivery Syst, Shanghai 201203, Peoples R China;
2.Jilin Univ, Coll Life Sci, Res Ctr Drug Metab, Changchun 130021, Peoples R China;
3.Univ Bradford, Bradford BD7 1DP, W Yorkshire, England;
4.Shenyang Pharmaceut Univ, Sch Pharm, Shenyang 110016, Peoples R China
推荐引用方式
GB/T 7714		 Guo, Tao,Li, Haiyan,Wu, Li,et al. Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120(7):981-991.
APA Guo, Tao.,Li, Haiyan.,Wu, Li.,Guo, Zhen.,Yin, Xianzhen.,...&Zhang, Jiwen.(2016).Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations.JOURNAL OF PHYSICAL CHEMISTRY A,120(7),981-991.
MLA Guo, Tao,et al."Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations".JOURNAL OF PHYSICAL CHEMISTRY A 120.7(2016):981-991.

入库方式： OAI收割

来源：上海药物研究所

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