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Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin
Zeinolla Muldakhmetov1, Serik Fazylov1,2, Oral Nurkenov1,2
1Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan.
Plants (Basel, Switzerland)
|September 9, 2022
Summary
Researchers successfully encapsulated anabasine with beta-cyclodextrin (β-CD) to create a more stable and bioavailable complex. This study combined computational and experimental methods to confirm the successful formation of the anabasine-β-CD inclusion complex.
Area of Science:
- Supramolecular Chemistry
- Pharmaceutical Sciences
- Materials Science
Background:
- Anabasine, a prominent alkaloid, often exhibits limited stability and bioavailability.
- Cyclodextrins (CDs), particularly beta-cyclodextrin (β-CD), are widely recognized for their ability to form inclusion complexes with various molecules.
- Enhancing the physicochemical properties of anabasine through complexation is crucial for its potential applications.
Purpose of the Study:
- To investigate the encapsulation of anabasine within β-CD to form a stable and bioavailable inclusion complex.
- To computationally and experimentally validate the formation and characteristics of the β-CD-anabasine complex.
- To evaluate the thermal stability and kinetic parameters of the anabasine-β-CD complex.
Main Methods:
- In silico molecular docking studies against α, β, and γ cyclodextrins.
- Molecular dynamics (MD) simulations and MM-PBSA calculations.
- Experimental characterization using FT-IR, 1H, and 13C-NMR spectroscopy.
- Surface morphology analysis via scanning electron microscopy (SEM).
- Thermal analysis using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA).
- Kinetic analysis of thermal decomposition using Freeman-Carroll, Sharpe-Wentworth, Achar, and Coates-Redfern methods.
Main Results:
- Molecular docking identified β-CD as the optimal cyclodextrin for anabasine encapsulation.
- MD simulations and MM-PBSA studies confirmed the stability of the β-CD-anabasine complex.
- Spectroscopic and morphological analyses verified the successful formation of the inclusion complex.
- Thermal analysis revealed the complex's stability, and kinetic studies provided consistent parameters for its thermal decomposition.
Conclusions:
- The study successfully demonstrated the formation of a stable anabasine-β-CD inclusion complex.
- Computational and experimental results collectively validate the efficacy of β-CD for anabasine encapsulation.
- The enhanced complex shows improved stability and characteristics suitable for further pharmaceutical development.
