Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Theoretical Study of Propofol Drug Encapsulation within Cyclodextrins' Nanocavity Using Quantum Calculations

Document Type : Research Article

Authors
Vahid Sokhanvaran 1
Esmail Rezaei-Seresht 2
Seyyed Ali Tabasi 1
1 Department of Physics and Chemistry, Faculty of Basic Sciences and Engineering, University of Neyshabur, Neyshabur, IR. IRAN
2 Department of Chemistry, Faculty of Basic Sciences, Hakim Sabzevari University, Sabzevar, IR. IRAN
Abstract
According to the importance of drug delivery subject, cyclodextrins were used as a host to form host-guest complex with propofol (an anesthetic drug) in this study. Also, considering the importance of the adsorption phenomenon as the first factor in the drug delivery system, this parameter was investigated to evaluate the performance of cyclodextrins as drug carriers. In order to study the effect of factors such as cavity size on the structural and electronic properties of cyclodextrins and their complex with propofol drug, semi-empirical, Hartree-Fock quantum calculations and also, the computations by density functional theory (DFT) method were used. The propofol adsorption energy values on alpha, beta and gamma cyclodextrins are -101.6, -106.7 and -115.7 (kJ/mol) by DFT method. These values ​​indicate that the drug adsorption on all three types of cyclodextrins is favorable and stable and the highest adsorption value is on gamma-cyclodextrin which has a larger pore size than the other two types of cyclodextrins. Analysis of AIM and NBO calculations showed the possibility of forming hydrogen bonds between propofol drug and cyclodextrins. The hydrogen bond formed between propofol and gamma-cyclodextrin is considered strong. The results showed that DFT calculations are more precise than Hartree-Fock and semi-empirical calculations and among the investigated three cyclodextrins, gamma-cyclodextrin is the most suitable host for propofol.
Keywords
Hartree-Fock
Density functional theory Semi-empirical quantum calculations
Host-Guest complex
Cyclodextrin
Propofol

Subjects

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