Table 7 Docking affinities and interactions of carvacrol-protein and thymol-protein complex with p-cymene
Complex | Binding Affinity (kcal/mol) | Interaction bonds |
|---|---|---|
brpA-carvacrol | -4.3 | Asp67 Thr68 Gly69 Glu72 Asn155 Met156 Glu157 Val160 Phe188 Glu202 Leu205 Asn255 |
brpA-thymol | -4.3 | Asp67 Thr68 Gly69 Glu72 Asn155 Met156 Glu157 Val160 Phe188 Glu202 Leu205 Asn255 |
spaP-carvacrol | -4.7 | Chain B: Glu1166 Gly1179 Ser1180 Thr1181 Tyr1183 Glu1378 Glu1379 Phe1381 Asn1480 Gly1481 |
spaP-thymol | -4.7 | Chain B: Glu1166 Gly1179 Ser1180 Thr1181 Tyr1183 Glu1378 Glu1379 Phe1381 Asn1480 Gly1481 |
relA-carvacrol | -4.0 | Chain A: Lys45 Lys53 Asp70 Lys110 Glu137 His153 Asn156 |
relA-thymol | -4.2 | Chain A: Arg43 Lys45 Lys53 Asp70 Arg75 Arg103 Lys110 His118 Glu137 Gln139 His153 |
vicR-carvacrol | -5.1 | Chain A: Pro46 Asp47 His72 Val73 Pro74 Leu116 Glu120 His162 |
vicR-thymol | -4.2 | Chain A: Lys2 Asp47 His115 Leu116 Arg117 Arg118 Thr119 Glu120 Phe149 His162 |
gtfB-carvacrol | -4.8 | Chain A: Asn599 Leu602 Leu603 Thr638 Lys647 Thr648 Ile649 |
gtfB-thymol | -4.8 | Chain A: Asn599 Leu602 Leu603 Thr638 Lys647 Thr648 Ile649 |
gtfC-carvacrol | -4.4 | Chain A: Val900 Ser901 Ser902 Thr919 Asp920 Asp923 Ser927 Pro965 Ser999 Asp1002 |
gtfC-thymol | -4.4 | Chain A: Val900 Ser901 Ser902 Thr919 Asp920 Asp923 Ser927 Pro965 Ser999 Asp1002 |
gtfD-carvacrol | -4.3 | Chain A: Thr536 Arg537 Pro538 Glu586 Val590 Lys629 Lys630 Tyr631 Thr632 Gln633 |
gtfD-thymol | -4.8 | Chain A: Lys681 Ala682 Ile684 Lys685 Tyr686 Thr784 Asp831 Lys891 Ser892 |
gbpB-carvacrol | -4.5 | Chain C: Ser318 Ala363 Ala364 Ala365 Gly366 Chain D: Ile97 Val98 Asn101 Gln154 Lys158 Gln396 |
gbpB-thymol | -5.1 | Chain B: Ser95 Lys96 Ala99 Arg100 Ser103 Met150 Chain D: Lys96 Ala99 Arg100 Ser103 Met150 |