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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Analysis of Molecular Interaction of Drugs within beta-Cyclodextrin Cavity by Solution-State NMR Relaxation
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Analysis of Molecular Interaction of Drugs within beta-Cyclodextrin Cavity by Solution-State NMR Relaxation

机译：溶液 - 稳态NMR弛豫β-环糊精腔内药物在β-环糊精腔内的分子相互作用分析

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摘要

The prime focus of the present study is to employ NMR relaxation measurement to address the intermolecular interactions, as well as motional dynamics, of drugs, viz., paracetamol: and aspirin, encapsulated within the beta-cydodextrin (beta-CD) cavity. In this report, we have attempted to demonstrate the applicability of nonselective (R-1(ns)), selective (R-1(se)), and bi-selective (R-1(bs)) spin-lattice relaxation rates to infer dynamical parameters, for example, the molecular rotational correlation times (tau(c)) and cross-relaxation rates (sigma(ij)) of the encapsulated drugs. Molecular rotational correlation times of the free drugs were calculated using the selective relaxation rate in the fast molecular motion time regime (omega(2)(H)tau(2)(c)) 1 and R-1(ns)/R-1(se) approximate to 1.500), whereas that of the 1:1 complexed drugs were found from the ratio of R-1(ns)/R-1(se) in the intermediate motion time regime (omega(2)(H)tau(2)(c) similar to 1 and R-1(ns)/R-1(se) approximate to 1.054), and these values were compared with each other to confirm the formation of inclusion complexes. Furthermore, the cross-relaxation rates were used to evaluate the intermolecular proton distances. Also, density functional theory calculations were performed to determine the minimum energy geometry of the inclusion complexes and the results compared with those from experiments. The report, thus, presents the possibility of utilizingNMR relaxation data, a more cost-effective experiment, to calculate internuclear distances in the case of drug-supramolecule complexes that are generally obtained by extremely time consuming two-dimensional nuclear Overhauser enhancement-based methods. A plausible mode of insertion of the drug molecules into the beta-CD cavity has also been described based on experimental NMR relaxation data analysis.
机译：本研究的主要重点是使用NMR弛豫测量来解决分子间相互作用，以及药物，扑热芽酰胺：和阿司匹林，包封在β-细胞蛋白（β-CD）腔内的分子间相互作用。在本报告中，我们试图证明非选择性（R-1（NS）），选择性（R-1（SE））和双选择性（R-1（BS））旋转晶格弛豫速率的适用性推断动力学参数，例如，分子旋转相关时间（TAU（C））和封装药物的易弛豫率（Sigma（IJ））。使用快速分子运动时间制度（OMEGA（2）（H）TAU（2）（C）） 1和R-1（NS）/ R的选择性松弛率计算游离药物的分子旋转相关时间。 -1（se）近似为1.500），而1：1络合药物中的中间动作时间制度中的R-1（NS）/ R-1（SE）的比例发现（ω（2）（2）（ h）Tau（2）（c）与1和R-1（ns）/ r-1（se）相似近似为1.054），并彼此进行比较这些值以确认包合物的形成。此外，使用易弛豫速率来评估分子间质子距离。而且，进行密度官能理论计算以确定包含复合物的最小能量几何形状，与实验相比的结果。因此，报告呈现了利用NMR弛豫数据，更具成本效益的实验的可能性，以计算通常通过极其耗时的基于二维核识别器增强的方法获得的药物 - 超分子复合物的核心距离。还基于实验性NMR弛豫数据分析描述了一种可粘附的药物分子插入β-CD腔中的模式。

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