MD-enhanced DFT investigation of β-cyclodextrin as drug delivery system for Ampyra drug.

ABSTRACT: Cyclodextrins (CDs) have emerged as a promising strategy for the targeted drug delivery process. Herein, the potential of β-cyclodextrin (β-CD) as a drug delivery system for the Ampyra (AMP) drug was extensively investigated. By means of the molecular dynamics (MD) simulation technique, the inclusion process of AMP with β-CD was first examined and consequently subjected to clustering analysis. Upon the obtained five configurations (A↔E) of AMP⋯β-CD complex, extensive density functional theory (DFT) calculations were executed. The favorability of the quested encapsulation process was affirmed by negative adsorption and interaction energies of the selected configurations A↔E affirmed the occurrence of the quested encapsulation process. In particular, configuration A is more energetically pre

SUBMITTER: Rady ASM 

PROVIDER: S-EPMC12421302 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature