Research Article
Thymol Reduces agr-Mediated Virulence Factor Phenol-Soluble Modulin Production in Staphylococcus aureus
Table 3
Binding energy and main interactions of thymol and positive control antivirulence compounds with AgrA and AgrC of S. aureus.
| Protein | Ligand | Binding energy (kcal/mol) | Atoms involved in interactions | Distance (°) | Angle (°) | Fig. |
| AgrA | Thymol | -4.31 | LIG1:H - GLY184:O HIS169:HA - LIG1:O | 1.78 2.78 | 161.10 118.05 | 4b | Savirin | -6.40 | Glu217-O…NH-drug His200-N…HC-drug | 1.7 1.8 | 130.8 158.4 | S2b | Staquorsin | -6.83 | Ser202-O...HO-drug His200-N...HN-drug Glu206-O...HC-drug DT11-O….HN-drug DA-O…x..HO-drug | 1.9 2.1 1.9 1.6 2.8 | 136.5 140.8 136.1 153.4 139.6 | S2d | Bumetanide | -4.06 | Glu217O...HO-drug Ala230-NH...OP-drug DC-12-O...HO-drug | 2.0 2.7 1.8 | 164.2 120.6 151.6 | S2f | AgrC | Thymol | -5.13 | Thr21-O….HO-LIG | 1.9 | 164.8 | 4d |
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