| Authors | Hassan Hashemzadeh, |
|---|
| Journal | Computational and Theoretical Chemistry |
|---|
| Page number | 1-8 |
|---|
| Serial number | 1208 |
|---|
| Volume number | 2 |
|---|
| IF | 1.545 |
|---|
| Paper Type | Full Paper |
|---|
| Published At | 2022 |
|---|
| Journal Grade | ISI |
|---|
| Journal Type | Electronic |
|---|
| Journal Country | Iran, Islamic Republic Of |
|---|
| Journal Index | JCR،Scopus |
|---|
| Keywords | Keywords: Drug delivery system DFT, D calculation Fluorometholone Cholesterol Sulfobutylether, β, cyclodextrin Inclusion complex |
|---|
Abstract
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.
Paper URL
