Table 4.
Molecular docking and molecular dynamics (MD) simulation results of Gla (LicA)–enhancers–skin systems.
| χ (kcal/mol) | Emix (kcal/mol) | CED (kcal/mol) | |
|---|---|---|---|
| LicA-CP 90-Skin | 27.54 | 16.31 | 1.49 × 109 |
| LicA-IPM-Skin | 24.82 | 14.70 | 1.37 × 109 |
| LicA-NMP-Skin | 39.04 | 23.12 | 1.59 × 109 |
| LicA-PG-Skin | 48.50 | 28.72 | 1.62 × 109 |
| LicA-POCC-Skin | 17.13 | 10.14 | 1.41 × 109 |
| LicA-SP-Skin | 16.74 | 9.92 | 1.35 × 109 |
| LicA-TP-Skin | 42.52 | 25.18 | 1.49 × 109 |
| Gla-CP 90-Skin | 10.82 | 6.41 | 1.30 × 109 |
| Gla-IPM-Skin | 6.97 | 4.13 | 1.39 × 109 |
| Gla-NMP-Skin | 28.00 | 16.58 | 1.46 × 109 |
| Gla-PG-Skin | 31.06 | 18.40 | 1.54 × 109 |
| Gla-POCC-Skin | 14.07 | 8.33 | 1.45 × 109 |
| Gla-SP-Skin | 1.44 | 0.86 | 1.54 × 109 |
| Gla-TP-Skin | 21.41 | 12.68 | 1.47 × 109 |