Table 6 Docking affinities and interactions of carvacrol and thymol with the virulence proteins
Proteins | Carvacrol | Thymol | ||||
|---|---|---|---|---|---|---|
Binding Affinity (kcal/mol) | Interaction | Binding Affinity (kcal/mol) | Interaction | |||
H/Alkyl/Covalent | Van der wales | H/Alkyl/Covalent | Van der wales | |||
brpA | -4.6 | Ile 181, His 184, Arg 209, Tyr 212 | Arg 103, Glu 185, Arg 211, Arg 221 | -4.8 | Ile 181, His 184, Arg 209, Tyr 212 | Asp 82, Glu 185 |
gbpB | -6.8 | Lys 96, Ala 99, Arg 100, Met 150 | Ser 103 | -6.3 | Lys 96, Ala 99, Arg 100 | Ser 103, Met 150, Gln 153 |
spaP | -5.6 | Val 1256 | Asp 1212, Tyr 1213, Pro 1214, Glu 1215, Glu 1216, Tyr 1309, Glu 1310 | -5.3 | Pro 1214, Lys 1265 | Asp 1212, Tyr 1213, Glu 1216, Tyr 1309, Glu 1310 |
relA | -4.8 | Tyr 114, His 153 | Arg 43, Lys 45, Lys 53, Asp 70, Arg 75, Lys 110, His 118, Glu 137, Gln 139, Arg 141 | -5.2 | Tyr 114, Gln 139, His 153 | Lys 53, Asp 70, Arg 75, Lys 110, Glu 137, Arg 141, Ala 149, Glu 152 |
vicR | -6.0 | Ile 13, Ile 16, Ile 17, Lys 101, Pro 102, Phe 103 | Asn 105 | -4.9 | Ile 13, Ile 16, Lys 101, Pro 102, Phe 103 | Asn 105 |
gtfB | -7.5 | Leu 407, Ala 452, Phe 881, Asp 890 | Leu 408, Asp 451, Asn 455, Glu 489, Asp 562, Gln 566, Asp 883, Gln 934 | -6.7 | Leu 356, Leu 407, Trp 491, His 561, Tyr 584, Phe 881, Asp 890 | Leu 408, Asp 451, Ala 452, Asn 455, Glu 489, Asp 562, Gln 566, Asp 567, Asp 883, Gln 934 |
gtfC | -7.5 | Leu 382, Leu 433, Leu 434, Trp 517, Phe 907, Asp 909, Tyr 916 | Asp 477, Ala 478, Asn 481, Glu 515, His 587, Asp 588, Gln 592, Gln 960 | -6.6 | Leu 382, Leu 433, Trp 517, Gln 592, Tyr 610, Phe 907, Tyr 916 | Leu 434, Asp 477, Ala 478, Asn 481, Glu 515, Asp 588, Asp 909, Gln 960 |
gtfD | -7.1 | Leu 373, Leu 421, Ala 466, His 583, Tyr 921 | Leu 422, Asp 465, Glu 503, Asp 584, Gln 588, Asn 867, Asp 914, Phe 912, Asn 919 | -6.7 | Leu 373, Leu 421, Ala 466, His 583, Tyr 921 | Leu 422, Asp 465, Asn 469, Glu 503, Trp 505, Asp 584, Gln 588, Phe 912, Asp 914 |