Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin
Muldakhmetov Z. Fazylov S. Nurkenov O. Gazaliev A. Sarsenbekova A. Pustolaikina I. Nurmaganbetov Z. Seilkhanov O. Alsfouk A.A. Elkaeed E.B. Eissa I.H. Metwaly A.M.
September 2022MDPI
Plants
2022#11Issue 17
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, 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 β-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 β-cyclodextrin complex.
anabasine , clathrate , inclusion complex , substrate , thermal decomposition of β-cyclodextrin , β-cyclodextrin
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Institute of Organic Synthesis and Coal Chemistry, Karaganda, 100012, Kazakhstan
Department of Physical and Analytical Chemistry, Chemistry Faculty, Karagandy University of the Name of Academician EA Buketov, Karaganda, 100024, Kazakhstan
Laboratory of NMR-Spectroscopy, Sh Ualikhanov Kokshetau University, Kokshetau, 020000, Kazakhstan
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, PO Box 84428, Riyadh, 11671, Saudi Arabia
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, 13713, Saudi Arabia
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, 11884, Egypt
Biopharmaceutical Product Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications, Alexandria, 21934, Egypt
Institute of Organic Synthesis and Coal Chemistry
Department of Physical and Analytical Chemistry
Laboratory of NMR-Spectroscopy
Department of Pharmaceutical Sciences
Department of Pharmaceutical Sciences
Pharmaceutical Medicinal Chemistry & Drug Design Department
Pharmacognosy and Medicinal Plants Department
Biopharmaceutical Product Research Department
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