Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin.

ABSTRACT: The encapsulation of the famous alkaloid, anabasine, with β-CD was studied to obtain a more stable and bioavailable inclusion complex. Various in silico and experimental studies of the obtained β-CD-anabasine complex are presented. Firstly, molecular docking studies were conducted against the α, β, and γ cyclodextrins to explore which subclass is the best for encapsulation. The obtained results that pointed at β-cyclodextrin were further confirmed by five MD simulations and MM-PBSA studies. Experimentally, the spectral properties of the anabasine β-cyclodextrin complex were determined by FT-IR, ¹H, and ¹³C-NMR spectroscopic methods. Additionally, the surface morphology of the anabasine β-cyclodextrin was investigated using a scanning electron microscope. Furthermore,

SUBMITTER: Muldakhmetov Z 

PROVIDER: S-EPMC9460387 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature