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

The encapsulation of the famous alkaloid, anabasine, with beta-CD was studied to obtain a more stable and bioavailable inclusion complex. Various in silico and experimental studies of the obtained beta-CD-anabasine complex are presented. Firstly, molecular docking studies were conducted against the a, beta, and y cyclodextrins to explore which subclass is the best for encapsulation. The obtained results that pointed at beta-cyclodextrin were further confirmed by five MD simulations and MM-PBSA studies. Experimentally, the spectral properties of the anabasine beta-cyclodextrin complex were determined by FT-IR, H-1, and C-13-NMR spectroscopic methods. Additionally, the surface morphology of the anabasine beta-cyclodextrin was investigated using a scanning electron microscope. Furthermore, the outputs of the thermographic measurements utilizing a differential scanning calorimeter were displayed. The activation energy of the reaction of thermo-oxidative destruction of the clathrate complex was calculated, and the kinetic parameters of the thermal destruction processes were decided using the Freeman-Carroll, Sharpe-Wentworth, Achar, and Coates-Redfern methods. The kinetic parameters of the thermal decomposition of the anabasine beta-cyclodextrin were in agreement and verified the reliability of the obtained results. The obtained computational, spectral, morphological, and thermogravimetric results verified the successful formation of the anabasine beta-cyclodextrin complex.