γ-Cyclodextrin Inclusion Complexes with Macrolide Antibiotics by Molecular Docking & Comparing their Interactions with the Highest and the Lowest Binding Affinity

Abstract

Cyclodextrins (CDs) have emerged as promising molecules in the pharmaceutical industry due to their ability to form inclusion complexes with various drugs, improving solubility, stability, and bioavailability. Among the CDs, γ-CD has garnered significant attention for its large cavity size, making it suitable for encapsulating bulky drug molecules such as Macrolide antibiotics. This study uses Molecular Docking techniques to investigate the inclusion complexes of γ-CD with Macrolide antibiotics. The interactions between the host (γ-CD) and the guest molecules (Macrolide antibiotics) are compared, focusing on the complexes with the highest and lowest binding affinities to identify the key factors influencing these interactions. In this comparison, the Azithromycin complex with a binding affinity of -6.1 with γ-CD showed the highest interaction energy among other antibiotics, and the slightest difference between Mode 1 and Mode 9 was related to the Erythromycin complex with γ-CD. The study emphasizes the importance of hydrogen bonding and van der Waals interactions in stabilizing these complexes.