Table 3 iGEMDOCK molecular docking results along with the interacting amino acid residues
| Â | Receptor | TEa | VDWb | HBc | Aver Con Pair | Amino acid residues | ||
|---|---|---|---|---|---|---|---|---|
HBc | VDWb | Pi-Pi, Pi-Other | ||||||
6-Gingerol (Non-optimized) | ERβ | -103.46 | -84.46 | -19 | 26.52 | GLU305, TRP345, ARG346, TYR397 | LEU273, GLU276, VAL338, LEU339, GLY342, HIS394 | PRO277, HIS279, MET309, LYS401 |
6-Gingerol (Optimized) | -102.06 | -80.86 | -21.20 | 25.71 | HIS279, VAL280, GLU305, TRP345, HIS394 | PRO278, HIS308, LEU339, ARG346, TYR397 | PRO277, MET309, TRP312, VAL338, LYS401 | |
2-(4-Hydroxy-phenyl)benz of uran-5-OL | -92.81 | -74.95 | -17.8678 | 27.35 | GLU305, LEU339, ARG346, GLY472, HIS 475 | MET295, LEU301, ALA302, ILE373 | LEU298, MET336, MET340, LEU343, PHE356 | |
2,3-Dihydroxy-1,4-dithiobutane | -63.20 | -41.15 | -22.05 | 33 | PRO278, VAL280, PHE356 | PRO277, LEU301, GLU305, ARG346, ALA357, PRO358 | HIS279 | |
Glycerol | -60.99 | -34.39 | -26.60 | 37.67 | GLU337, LEU462, ARG466 | ILE404, ASN407, SER408, VAL465 | - | |
Testosterone | -95.48 | -88.48 | -7.00 | 26.76 | ARG346, HIS475 | MET295, LEU301, GLU305, ILE373, LEU380, GLY472, ILE373, MET479 | LEU298, ALA302, MET336, LEU339, MET340, PHE356, ILE376, LEU476 | |
Bicalutamide | Â | -119.76 | -102.65 | -17.10 | 26.069 | GLU276, HIS279, TYR397 | PRO278, LEU301, TRP345, ALA357, PRO258, HIS394, LYS401 | LEU273, PRO277, VAL280, GLU305, PHE356 |
6-Gingerol (Non-optimized) | AR | -110.22 | -98.27 | -11.95 | 31.24 | GLU681, GLN711, ARG752, THR755 | GLY683, PRO682, VAL684, VAL685, ALA748, TRP751, ASN756, PHE804 | VAL715, TRP718, LEU744, LYS808 |
6-Gingerol (Optimized) | -105.05 | -87.49 | -17.56 | 28.29 | GLN711, ARG752, THR755, ASN756 | GLU681, PRO682, GLY683, VAL684, ALA748, TRP751, TYR763, PRO766, LYS808 | VAL715, TRP718, LEU744 | |
2-(4-Hydroxy-phenyl)benzofuran-5-OL | -87.29 | -83.41 | -3.88 | 29.82 | GLN711 | GLU681, GLY683, VAL684, VAL685, LEU744, MET745 | ARG752, LYS808 | |
2,3-Dihydroxy-1,4-dithiobutane | -65.02 | -42.70 | -22.32 | 33.88 | GLY683, VAL685, GLN711, PHE764 | VAL684, LEU707, ARG752, ALA765, PRO766 | TYR763 | |
Glycerol | -58.69 | -36.34 | -22.35 | 42.50 | TYR739, SER740, GLY743, LEU744, LEU811, GLN867 | MET742, SER814, ILE815, ALA870, HIS874 | - | |
Testosterone | -92.48 | -83.98 | -8.50 | 26.10 | ASN705, GLN711, ARG752, THR877 | LEU701, LEU707, GLY708, VAL746, MET749, PHE876, LEU880, PHE891, MET895 | LEU704, TRP741, MET742, MET745, PHE764, MET780, LEU873 | |
Bicalutamide | -107.67 | -81.2454 | -26.425 | 21.1379 | ARG846, ARG855 | TRP751, PHE754, PHE794, GLY795, LEU797, THR800, PRO801, GLU803, LYS845, ARG854, GLN858 | TRP796, GLN798, ILE799 | |