Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin

چکیده مقاله

In this study, the density functional theory (DFT) and the dispersion correction DFT (DFT-D) calculations are performed to study the interaction of Fluorometholone (FLU) with Sulfobutylether-β-Cyclodextrin(SBE-β-CD) and β-Cyclodextrin(β-CD). Furthermore, the effect of cholesterol(CHO) as a drug release agent is investigated. At first, the most stable structure is proposed for the SBE-β-CD carrier. Then, the possible complexes for FLU and CHO with the carries are designed. The values of the adsorption energies for FLU-β-CD and FLU-SBE-β-CD complexes are changed from − 111.78 to − 93.03 kJ/mol and from − 158.65 to − 140.020 kJ/mol, respectively. The obtained results from this study are in line with experimental data and confirm that SBE-β-CD is a good candidate for FLU delivery. Moreover, it is found that CHO can be replaced with the FLU in the SBE-β-CD cavity and release the drug in target organs.