| Authors | Gholamreza Jafari,Ali Saberinasab |
|---|
| Journal | Inorganic Chemistry Communications |
|---|
| Page number | 110506-110511 |
|---|
| Serial number | 150 |
|---|
| Volume number | 1 |
|---|
| IF | 1.64 |
|---|
| Paper Type | Full Paper |
|---|
| Published At | 2023 |
|---|
| Journal Grade | ISI |
|---|
| Journal Type | Typographic |
|---|
| Journal Country | Iran, Islamic Republic Of |
|---|
| Journal Index | JCR،Scopus |
|---|
Abstract
In this study, the ability of the phosphatidylcholine (PC) molecule, which is in the tear films in human eyes, to
release the fluorometholone (FLU) drug from the sulfobutylether-β-cyclodextrin (SBE-β-CD) carrier, is investigated.
The binding energy obtained from the density functional theory (DFT) calculations shows that the PC
molecule affinity to bind with the SBE-β-CD is higher than that of the FLU molecule. In addition, the results of
molecular dynamic (MD) simulations revealed that PC could interact with the carrier through both coulombic
and L-J interactions (Ecoul = ~
Paper URL
