Table 2. Average and Detailed Hydrogen Bond Analysis of DFX with Span 60, Tween 60, and Ergosterol in This Study.
| hydrogen
bonds |
|||
|---|---|---|---|
| DFX-Span 60 | DFX-Tween 60 | DFX-ergosterol | |
| average hydrogen number | 1.23 | 1.36 | 0.03 |
| hydrogen
bonds |
||||||
|---|---|---|---|---|---|---|
| DFX-Span 60 |
DFX-Tween 60 |
DFX-ergosterol |
||||
| donor–acceptor | occupancy | donor–acceptor | occupancy | donor–acceptor | occupancy | |
| detailed hydrogen bonds | aSPN@O28-DFX@O4 | 9.22 | DFX@O3-TWN@O10 | 13.60 | ERG@O1-DFX@O2 | 0.87 |
| SPN@O29-DFX@O1 | 8.77 | DFX@O1-TWN@O10 | 12.40 | ERG@O1-DFX@N6 | 0.80 | |
| SPN@O29-DFX@O4 | 8.30 | TWN@O8-DFX@O1 | 10.40 | ERG@O2-DFX@O1 | 0.40 | |
| SPN@O28-DFX@O3 | 7.23 | TWN@O6-DFX@O1 | 10.10 | ERG@O3-DFX@O1 | 0.37 | |
a
SPN: Span 60, TWN: Tween 60, ERG: ergosterol, and DFX: deferasirox.