Table 5.
C-Docker values for the tyrosine derivatives with COX-1 and hERG protein
| Name of the molecule | COX-1 | hERG | ||
|---|---|---|---|---|
| C-Docker energy | –C-Docker interaction energy | C-Docker energy | –C-Docker interaction energy | |
| Molecule_11 | 11.1931 | 39.4964 | 25.6376 | 36.6014 |
| Molecule_7 | 15.4566 | 35.6748 | 25.7715 | 38.8912 |
| Molecule_102 | 18.612 | 45.7385 | 6.12591 | 32.7374 |
| Molecule_99 | 22.7057 | 45.0127 | 13.8034 | 33.4137 |
| Molecule_10 | 23.7368 | 49.2067 | 17.2666 | 37.8672 |
| Molecule_113 | 25.291 | 51.6406 | 11.4752 | 37.2134 |
| Molecule_14 | 25.5442 | 45.5213 | 27.0423 | 39.9337 |
| Molecule_50 | 27.2685 | 42.4608 | 37.1187 | 35.2034 |
| Molecule_54 | 27.9592 | 45.2948 | 30.1138 | 37.0948 |
| Molecule_154 | 28.0068 | 48.3108 | 22.5487 | 37.1437 |
| Molecule_103 | 28.5622 | 49.3350 | 12.6594 | 33.7937 |
| Molecule_23 | 28.9051 | 51.4072 | 27.8294 | 36.9222 |
| Molecule_146 | 29.7938 | 48.7906 | 12.7369 | 29.7554 |
| Molecule_117 | 32.24 | 50.9400 | 17.502 | 35.4744 |
| Molecule_122 | 32.4296 | 41.5757 | 23.1628 | 31.3608 |
| Molecule_21 | 32.7128 | 54.7328 | 26.6071 | 40.1819 |
| Molecule_8 | 33.0627 | 39.4668 | 36.4622 | 33.5932 |
| Molecule_115 | 33.5042 | 53.2589 | 16.3142 | 35.3354 |
| Molecule_105 | 33.9553 | 48.2822 | 20.7848 | 31.2565 |
| Molecule_114 | 34.2029 | 54.9272 | 19.9584 | 37.415 |
| Molecule_25 | 34.4117 | 51.3171 | 32.1083 | 41.2442 |
| Molecule_100 | 34.7976 | 46.4333 | 21.2323 | 30.1093 |
| Molecule_110 | 34.9249 | 53.1217 | 16.7253 | 34.8426 |
| Molecule_6 | 35.033 | 45.8393 | 41.2549 | 36.2332 |
| Molecule_26 | 35.2188 | 44.5275 | 43.3746 | 38.2527 |
| Molecule_51 | 35.9835 | 42.5881 | 41.6024 | 38.3912 |
| Molecule_107 | 36.0181 | 46.6087 | 21.6437 | 29.0359 |
| Molecule_159 | 36.4927 | 43.0306 | 25.964 | 32.5955 |
| Molecule_142 | 37.3162 | 49.1502 | 22.6982 | 30.9975 |
| Molecule_141 | 37.8732 | 49.0256 | 23.9516 | 32.7221 |
| Molecule_15 | 37.9714 | 43.6680 | 37.2577 | 34.7344 |
| Molecule_58 | 38.0398 | 42.8592 | 43.586 | 36.3985 |
| Molecule_13 | 39.4551 | 49.4952 | 35.9365 | 38.5156 |
| Molecule_52 | 41.2608 | 41.016 | 48.0603 | 37.6181 |
| Molecule_67 | 41.3861 | 43.4004 | 40.4953 | 37.1043 |
| Molecule_59 | 41.5117 | 49.588 | 51.4686 | 44.477 |
| Molecule_104 | 41.5637 | 48.3222 | 25.0942 | 32.4227 |
| Molecule_101 | 42.6379 | 48.1987 | 25.8003 | 32.6898 |
| Molecule_98 | 42.9202 | 48.7329 | 27.3695 | 33.4591 |
| Molecule_143 | 43.1506 | 48.7602 | 26.4997 | 32.3527 |
| Molecule_9 | 43.4413 | 49.4292 | 40.1671 | 35.6967 |
| Molecule_20 | 44.4891 | 48.6384 | 45.1393 | 37.1212 |
| Molecule_24 | 45.1278 | 54.9812 | 39.8631 | 37.5571 |
| Molecule_12 | 45.21 | 49.8787 | 41.6676 | 37.8414 |
| Molecule_111 | 45.9116 | 51.7703 | 27.1743 | 33.3161 |
| Molecule_144 | 46.9694 | 46.4174 | 34.4717 | 35.0657 |
| Molecule_112 | 47.1361 | 50.3979 | 32.8243 | 35.6348 |
| Molecule_151 | 48.0494 | 53.3779 | 35.1662 | 37.0065 |
| Molecule_150 | 48.0592 | 53.4856 | 29.3814 | 36.5024 |
| Molecule_118 | 48.319 | 52.7029 | 29.5539 | 33.4975 |
| Molecule_17 | 48.6628 | 48.8614 | 45.811 | 38.6698 |
| Molecule_60 | 49.6967 | 49.4645 | 56.8447 | 44.3316 |
| Molecule_152 | 52.4378 | 51.2126 | 40.7779 | 35.7427 |
| Celecoxib | 19.4457 | 51.7111 | −0.642396 | 30.7255 |