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 |
|
|
