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首页> 外文期刊>RSC Advances >Non-covalent interactions between sertraline stereoisomers and 2-hydroxypropyl-β-cyclodextrin: a quantum chemistry analysis
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Non-covalent interactions between sertraline stereoisomers and 2-hydroxypropyl-β-cyclodextrin: a quantum chemistry analysis

机译：甲藻立体异构体与2-羟丙基-β-环糊精之间的非共价相互作用：量子化学分析

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摘要

Inclusion compounds formed between sertraline stereoisomers and β-cyclodextrin, and 2-hydroxypropyl-β-cyclodextrin, were analyzed by using quantum chemistry methods. The exploration of the potential energy surface was performed using chemical intuition and classical molecular mechanics. This approach delivered around 200 candidates for low energy adducts, which were optimized through the PBE0/6-31G(d,p) method, and after this process solvent effects were considered by the continuous solvent model. This analysis showed that β-cyclodextrin and 2-hydroxypropyl-β-cyclodextrin are good trappers of sertraline, although the isomers suggested by molecular dynamics presented higher binding energies than those obtained by chemical intuition. The role of hydrogen bonds in the formation of adducts was studied using the non-covalent interactions index and the quantum theory of atoms in molecules. In this article we concluded that these interactions are present in all adducts, however, they are not important in the stabilization of these inclusion compounds. The molecular electrostatic potential indicates that Coulomb interactions could be responsible for the formation of these systems, although sophisticated solvent models must be used to confirm this conclusion, which are impractical in this case because of the sizes involved in these systems.
机译：通过使用量子化学方法分析在甲藻素立体异构体和β-环糊精和2-羟丙基-β-环糊精之间形成的包含化合物。使用化学直觉和经典分子力学进行潜在能量表面的探索。这种方法围绕了200个候选候选，通过PBE0 / 6-31G（D，P）方法进行了优化，并且在该过程中考虑了连续溶剂模型的溶剂效应。该分析显示β-环糊精和2-羟丙基-β-环糊精是塞拉甲簇的好捕获蛋白，尽管由分子动力学提出的异构体呈现比通过化学直觉获得的异构体更高的结合能。使用非共价相互作用指数和分子中原子的量子理论研究了氢键在加合物形成中的作用。在本文中，我们得出结论，这些相互作用存在于所有加合物中，然而，它们在稳定这些包容化合物方面并不重要。分子静电电位表明库仑相互作用可能是对这些系统的形成负责，尽管必须使用复杂的溶剂模型来证实这一结论，这在这种情况下是不切实际的，因为这些系统所涉及的尺寸在这种情况下是不切实际的。

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