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
Author Information
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. ORCID
Zhangeldy Nurmaganbetov: Institute of Organic Synthesis and Coal Chemistry, Karaganda 100012, Kazakhstan.
Aisha A Alsfouk: Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia. ORCID
Eslam B Elkaeed: Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia. ORCID
Ibrahim H Eissa: Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt. ORCID
Ahmed M Metwaly: Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt. ORCID
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, H, and C-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.
