Table 2.
Inter-molecular interactions observed in the molecular dynamics studied in different systems.
| Compound ID/Enantiomer | Metal System | Hydrogen Bond Interactions | Hydrophobic Contacts |
|---|---|---|---|
| Compound 1 (R) | Zn/Mg | Q453 | F456 |
| Mg/Mg | Q453 | F456 | |
| Zn/Zn | Q453 | F456 | |
| Compound 1 (S) | Zn/Mg | Q453 | F456 |
| Mg/Mg | Q453, N405 | F456 | |
| Zn/Zn | Q453 | No Interactions | |
| Compound 2 (R) | Zn/Mg | Q453, A452, N405 | F456 |
| Mg/Mg | Q453, A452 | F456 | |
| Zn/Zn | Q453, A452 | Y424 | |
| Compound 2 (S) | Zn/Mg | Q453, Y424 | F456, H368 |
| Mg/Mg | Q453, A452 | F456, H368 | |
| Zn/Zn | Q453, A452 | F456 | |
| Compound 3 (R) | Zn/Mg | T302 | Y424, F441 |
| Mg/Mg | No Interactions | No Interactions | |
| Zn/Zn | Q453 | F456 | |
| Compound 3 (S) | Zn/Mg | Q453, A452 | F456 |
| Mg/Mg | Q453, A452, Y424 | F456 | |
| Zn/Zn | Y424, A452, F456 | F456 | |
| Compound 4 | Zn/Mg | Q453 | F456, F441 |
| Mg/Mg | No Interactions | F456 | |
| Zn/Zn | Q453 | F456 | |
| Compound 5 | Zn/Mg | No Interactions | No Interactions |
| Mg/Mg | A452 | F441 | |
| Zn/Zn | A452 | F456, F441 | |
| Compound 6 | Zn/Mg | Q453, A452 | F456 |
| Mg/Mg | Q453, A452 | F456 | |
| Zn/Zn | Q453, A452 | F456 |