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

机译：甲藻素立体异构体和2-羟丙基 - β-环糊精的非共价相互作用：量子化学分析

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摘要

Inclusion compounds formed between sertraline stereoisomers and beta-cyclodextrin, and 2-hydroxypropyl-beta-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 beta-cyclodextrin and 2-hydroxypropyl-beta-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：舍曲林的立体异构体和β-环糊精和2-羟丙基-β-环糊精之间形成包合物，通过使用量子化学方法进行分析。使用化学直觉和经典分子力学进行了势能面的探索。这种方法递送约200候选低能量的加合物，将其通过PBE0 / 6-31G（d，p）的方法的优化，而这个过程之后溶剂作用通过连续溶剂模型考虑。这一分析表明，β-环糊精和2-羟丙基-β-环糊精是舍曲林的良好捕手，尽管通过分子动力学提出的异构体呈现比由化学直觉获得的那些更高的结合能。使用非共价相互作用指数和在分子中的原子的量子论的在加合物的形成氢键的作用进行了研究。在这篇文章中，我们的结论是，这些相互作用存在于所有的加合物，但是，它们不是在这些包合物的稳定非常重要。分子静电势表明，库仑相互作用可能是负责这些系统的形成，虽然复杂的溶剂模型必须被用来证实这一结论，在这种情况下，因为参与这些系统的尺寸是不切实际的。

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  • 来源
    《RSC Advances》 |2020年第34期|共9页
  • 作者

    Bautista-Renedo Joanatan-Michael; Cuevas-Yanez Erick; Reyes-Perez Horacio; Vargas Rubicelia; Garza Jorge; Gonzalez-Rivas Nelly;

  • 作者单位

    Ctr Conjunto Invest Quim Sustentable UAEM UNAM Km 14-5 Carretera Toluca Atlacomulco Toluca De Lerdo 50200 Estado De Mexic Mexico;

    Ctr Conjunto Invest Quim Sustentable UAEM UNAM Km 14-5 Carretera Toluca Atlacomulco Toluca De Lerdo 50200 Estado De Mexic Mexico;

    Tecnol Estudias Super Jocotitlan Carretera Toluca Atlacomulco KM 44-8 Ejido San San Agustin 50700 Jocotitlan Mexico;

    Univ Autonoma Metropolitana Iztapalapa Div Ciencias Basicas &

    Ingn Dept Quim San Rafael Atlixco 186 Mexico City 09340 DF Mexico;

    Univ Autonoma Metropolitana Iztapalapa Div Ciencias Basicas &

    Ingn Dept Quim San Rafael Atlixco 186 Mexico City 09340 DF Mexico;

    Ctr Conjunto Invest Quim Sustentable UAEM UNAM Km 14-5 Carretera Toluca Atlacomulco Toluca De Lerdo 50200 Estado De Mexic Mexico;

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  • 正文语种 eng
  • 中图分类 化学;
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