Table 2 Molecular Docking results of ch, eugenol, and Vit E against different microbial proteins. Docking scores are from the HDOCK server (arbitrary units; more negative values indicate stronger predicted binding).
Target Protein | PDB ID | Microorganism | Ligand | Number of H-Bonds | HDOCK Score (arb. units) |
|---|---|---|---|---|---|
DNA gyrase | 1AB4 | E. coli | Ch | 14 | –226.36 |
Eugenol | 2 | –93.21 | |||
Vit E | 3 | –134.78 | |||
DHFR | 1RA3 | E. coli | Ch | 9 | –191.82 |
Eugenol | 4 | –87.38 | |||
Vit E | 4 | –136.21 | |||
MURA | 1UAE | E. coli | Ch | 3 | –203.85 |
Eugenol | 1 | –96.06 | |||
Vit E | 4 | –125.57 | |||
PBP2a | 1MTW | S. aureus | Ch | 16 | –238.43 |
Eugenol | 3 | –98.50 | |||
Vit E | 7 | –136.87 | |||
Sortase | 1T2W | S. aureus | Ch | 17 | –254.97 |
Eugenol | 4 | –102.13 | |||
Vit E | 7 | –138.04 | |||
DNA gyrase | 2XCT | S. aureus | Ch | 22 | –343.58 |
Eugenol | 21 | –134.22 | |||
Vit E | 18 | –207.34 | |||
Lanosterol | 4UYM | A. fumigatus | Ch | 11 | –240.25 |
Eugenol | 6 | –104.25 | |||
Vit E | 11 | –173.11 |
