Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin
Zeinolla Muldakhmetov,
Serik Fazylov,
Oral Nurkenov,
Arstan Gazaliev,
Akmaral Sarsenbekova,
Irina Pustolaikina,
Zhangeldy Nurmaganbetov,
Olzhas Seilkhanov,
Aisha A. Alsfouk,
Eslam B. Elkaeed,
Ibrahim H. Eissa,
Ahmed M. Metwaly
Affiliations
Zeinolla Muldakhmetov
Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan
Serik Fazylov
Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan
Oral Nurkenov
Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan
Arstan Gazaliev
Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan
Akmaral Sarsenbekova
Department of Physical and Analytical Chemistry, Chemistry Faculty, Karagandy University of the Name of Academician E.A. Buketov, Karaganda 100024, Kazakhstan
Irina Pustolaikina
Department of Physical and Analytical Chemistry, Chemistry Faculty, Karagandy University of the Name of Academician E.A. Buketov, Karaganda 100024, Kazakhstan
Zhangeldy Nurmaganbetov
Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan
Olzhas Seilkhanov
Laboratory of NMR-Spectroscopy, Sh. Ualikhanov Kokshetau University, Kokshetau 020000, Kazakhstan
Aisha A. Alsfouk
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia
Eslam B. Elkaeed
Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia
Ibrahim H. Eissa
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt
Ahmed M. Metwaly
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt
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.
