| 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 = ~
tags: Molecular dynamics simulations DFT-D calculation Phosphatidylcholine Sulfobutylether-β-cyclodextrin Inclusion complexes