Herein, we report the inclusion of AMB in cyclodextrins leading to host-guest assemblies. The inclusion complexes comprised of Ambroxol Hydrochloride (AMB) with α-cyclodextrin (αCD) and β-cyclodextrin (βCD) have been confirmed by experimental (UV-vis titration, FTIR, ESI-MS, ¹NMR, 2D-NMR) and computational studies (molecular docking, molecular mechanics calculation). The molecular docking studies demonstrate a better insight into geometry and inclusion mode of AMB inside αCD as well as βCD cavity. Formation of inclusion complexes with different cyclodextrins causes some structural changes of guest molecules during the encapsulation process confirmed by bond length, dihedral angle changes and dynamic simulations.

在此，我们报道了环糊精中包含AMB，导致宿主-客体组装。通过实验（紫外可见滴定，FTIR，ESI-MS，¹ NMR，2D-NMR）和计算证实了由盐酸氨溴索（AMB）与α-环糊精（αCD）和β-环糊精（βCD）组成的包合物。研究（分子对接，分子力学计算）。分子对接研究表明，它对αCD以及βCD腔内AMB的几何形状和包含模式有更好的了解。具有不同环糊精的包合物的形成导致在包封过程中客体分子的一些结构变化，这通过键长，二面角变化和动态模拟得到证实。