Molecular Insights into the Inclusion Complexation of 5,7-Dimethoxyflavone with β‑cyclodextrin Derivatives: A Combined Experimental and Computational Study.

ABSTRACT: 5,7-Dimethoxyflavone (5,7-DMF) is a bioactive flavonoid with broad pharmacological potential; however, its poor aqueous solubility limits pharmaceutical development. To address this, we explored the inclusion complexation of 5,7-DMF with β-cyclodextrin (βCD) and its derivatives hydroxypropyl-βCD (HPβCD) and sulfobutylether-βCD (SBEβCD) using an integrated computational and experimental strategy. Molecular docking identified potential binding orientations, which were further evaluated by 500 ns classical MD simulations to examine conformational dynamics and host-guest stability. LB-PaCS MD simulations captured unbiased ligand entry, showing rapid and stable encapsulation primarily through the primary rim (∼80%), with both B-form and C-form complexes, and C-form being more stable. Binding fr

SUBMITTER: Basharat G 

PROVIDER: S-EPMC12809320 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature