Abstract

This study concerns the molecular docking of dopamine family compounds in the β-cyclodextrin (β-CD) to establish the most critical driving forces in complexation. Our method is called “Determination of driving forces of inclusion complexes using generated surfaces” since it is based on the contact between host and guest molecules observed on distinct generated surfaces. These surfaces allow us to examine hydrophobic interactions, hydrogen interactions, electrostatic potential and dipole moment. The results found in this article confirm the experimental results. Finally, we suggest a number of molecules that can form stable inclusion complexes.

中文翻译：

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多巴胺家族复合物与 β-环糊精：分子对接研究

摘要

本研究涉及多巴胺家族化合物在 β-环糊精 (β-CD) 中的分子对接，以确定络合中最关键的驱动力。我们的方法被称为“使用生成的表面确定包合配合物的驱动力”，因为它基于在不同生成的表面上观察到的主体和客体分子之间的接触。这些表面使我们能够检查疏水相互作用、氢相互作用、静电势和偶极矩。本文发现的结果证实了实验结果。最后，我们建议了一些可以形成稳定包合物的分子。