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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations
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Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations

机译：具有多构型的超分子系统的速率常数的预测

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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.
机译：超分子系统的控制要求对它们的动力学有透彻的了解，尤其是在分子水平上。通过实验技术确定超分子系统的热动力学参数极其困难，例如具有快速缔合/解离过程的药物-环糊精复合物。在本文中，分子建模与结合一系列异构多构型的热力学/热动力学参数的新颖数学关系相结合，以预测pH值范围内的总体参数，已被用于研究分子水平的超分子动力学。推导了一种合适形式的Eyring方程，并引入了两阶段模型。新方法使得能够准确预测超分子系统中普遍存在的多配置复合物的表观解离/缔合（k（off）/ k（on））和解键/结合率（k（_r）/ k（r））速率常数。 pyronine Y x 1（PY）被用作模型系统来验证所提出的方法。有趣的是，PY的预测k（off）值（（40 +/- 1）x 10（5）s（-1），298 K）与先前通过荧光相关光谱法确定的（（5 + / -3）X 10（5）s（-1），298 K）。此外，还预测了氟比洛芬-β-Cylcodextrin和布洛芬-β-环糊精系统的k（off）/ k（on）和k（_r）/ k（r），表明缔合过程受扩散控制。该方法被认为在超分子系统的赋形剂的设计和选择中特别有用，该赋形剂具有优选的缔合和解离速率常数并了解其机理。相信该新方法可适用于广泛的配体-受体超分子系统，并且肯定有助于理解其复杂机理。

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