نویسندگان | Gholamreza Jafari,Ali Saberinasab |
---|---|
نشریه | Inorganic Chemistry Communications |
شماره صفحات | 110506-110511 |
شماره سریال | 150 |
شماره مجلد | 1 |
ضریب تاثیر (IF) | 1.64 |
نوع مقاله | Full Paper |
تاریخ انتشار | 2023 |
رتبه نشریه | ISI |
نوع نشریه | چاپی |
کشور محل چاپ | ایران |
نمایه نشریه | JCR،Scopus |
چکیده مقاله
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