Table 4.
iGEMDOCK docking score for compounds (ligands) from aqueous extract of Syzygium cumini leaves [Kcal/mol]
| Target proteins | 1mwt | 3j7z |
|---|---|---|
| Compounds | Scores | Scores |
| Diferulic acid | –102.4 | –102.4 |
| Caffeic acid | –73.5 | –73.5 |
| 3-(3-hydroxyphenyl) propanoic acid | –68.5 | –68.5 |
| Xanthoxylin | –67.2 | –67.2 |
| Cianidanol | –97.5 | –97.6 |
| Ferulic acid | –71.6 | –71.6 |
| Quinic acid | –69.6 | –69.6 |
| Gallic acid | –65.1 | –64.4 |
| 4′-hydroxyflavan | –73.3 | –73.3 |
| 3,5,7,4′-tetrahydroxy-6-(3-hydroxy-3-methylbutyl) flavone | –97.0 | –97.1 |
| 6-O-feruloyl-D-glucose | –84.0 | –96.2 |
| Methylgallate | –66.3 | –66.3 |
| Butin | –90.2 | –89.4 |
| Palmitic acid | –68.0 | –68.0 |
| Cedrol | –68.7 | –68.7 |
| Kaempferide | –95.8 | –92.6 |
| Taxifolin | –99.0 | –103.2 |
| Punicic acid | –79.6 | –79.6 |
| Linezolid (control) | –103.0 | –102.6 |
Score-overall docking score: 1mwt – penicillin binding protein 2a (PBP2a), 3j7z – erythromycin ribosome methylase (ERM) protein