Table 6.
Docking results of Designed Molecules on Over Expressed Proteins
| Sl. No/ Code |
Over expressed gene: ESR1 | Over expressed gene: LCK | Over expressed gene: PPP2R2B | Over expressed gene: PYHIN 1 | Over expressed gene: TP63 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PDB: 4PXM | PDB:1KSW | PDB: 2HV7 | PDB: 3VD8 | PDB: 6RU6 | |||||||||||
| Total Score | Crash (-Ve) |
Polar | Total Score | Crash (-Ve) |
Polar | Total Score | Crash (−Ve) |
Polar | Total Score | Crash (−Ve) |
Polar | Total Score | Crash (−Ve) |
Polar | |
| HIM1 | 5.097 | − 4.375 | 0.114 | 4.258 | − 1.555 | 1.784 | 4.904 | − 0.870 | 0.004 | 5.794 | − 0.514 | 3.828 | 5.770 | − 1.440 | 2.231 |
| HIM2 | 4.057 | − 6.172 | 0.039 | 4.624 | − 0.997 | 1.959 | 4.906 | − 0.468 | 1.517 | 5.052 | − 0.780 | 3.415 | 5.414 | − 1.529 | 2.444 |
| HIM3 | 5.353 | − 5.309 | 0.161 | 4.578 | − 1.492 | 1.790 | 5.042 | − 1.845 | 1.073 | 5.680 | − 0.804 | 3.956 | 5.350 | − 1.170 | 2.316 |
| HIM4 | 3.976 | − 5.132 | 0.167 | 3.839 | − 1.635 | 1.196 | 6.328 | − 1.172 | 1.128 | 4.966 | − 0.666 | 1.818 | 5.627 | − 1.416 | 2.320 |
| HIM5 | 2.707 | − 7.759 | 0.179 | 4.067 | − 0.997 | 1.987 | 5.254 | − 0.674 | 1.618 | 4.563 | − 1.068 | 2.935 | 5.698 | − 1.240 | 2.485 |
| HIM6 | 5.948 | − 3.902 | 1.796 | 5.229 | − 0.707 | 3.656 | 6.766 | − 1.424 | 1.858 | 6.670 | − 0.941 | 5.519 | 6.218 | − 1.468 | 2.578 |
| HIM7 | 5.019 | − 7.055 | 0.203 | 4.382 | − 2.443 | 3.329 | 6.028 | − 0.629 | 1.660 | 5.374 | − 1.876 | 0.670 | 6.627 | − 1.484 | 2.579 |
| HIM8 | 4.429 | − 3.983 | 0.344 | 4.150 | − 4.382 | 4.210 | 6.794 | − 1.279 | 1.129 | 5.468 | − 0.769 | 3.444 | 5.842 | − 2.088 | 2.272 |
| HIM9 | 3.722 | − 5.956 | 0.197 | 4.051 | − 2.006 | 0.002 | 6.116 | − 0.597 | 1.717 | 5.407 | − 0.565 | 1.370 | 5.877 | − 2.054 | 0.792 |
| HIM10 | 6.771 | − 3.977 | 1.836 | 5.176 | − 3.512 | 4.023 | 5.332 | − 1.378 | 3.349 | 6.071 | − 0.923 | 3.854 | 5.825 | − 0.966 | 3.672 |
| HIM11 | 3.775 | − 6.079 | 0.898 | 6.998 | − 2.086 | 3.842 | 8.678 | − 1.065 | 2.876 | 5.087 | − 0.881 | 1.854 | 5.948 | − 1.015 | 1.202 |
| HIM12 | 0.190 | − 8.149 | 0.022 | 5.302 | − 2.305 | 3.475 | 5.227 | − 1.636 | 0.710 | 7.322 | − 1.128 | 4.099 | 6.237 | − 2.562 | 2.171 |
| HIM13 | 4.523 | − 4.537 | 0.014 | 4.840 | − 0.664 | 3.305 | 6.181 | − 2.966 | 3.523 | 5.281 | − 0.503 | 3.981 | 5.905 | − 1.136 | 2.218 |
| HIM14 | 5.247 | − 3.183 | 0.000 | 4.888 | − 1.296 | 2.563 | 5.037 | − 0.377 | 1.647 | 7.057 | − 0.799 | 4.256 | 6.116 | − 1.366 | 2.438 |
| HIM15 | 4.633 | − 4.173 | 0.180 | 3.756 | − 0.710 | 2.072 | 5.188 | − 1.559 | 1.143 | 5.570 | − 1.125 | 3.718 | 6.238 | − 1.708 | 2.443 |
| HIM16 | 4.588 | − 2.883 | 0.000 | 6.027 | − 1.099 | 3.903 | 5.606 | − 0.987 | 4.197 | 5.661 | − 0.926 | 2.751 | 7.263 | − 1.533 | 4.212 |
| HIM17 | 3.944 | − 4.806 | 0.236 | 5.329 | − 0.590 | 2.798 | 4.830 | − 1.682 | 1.617 | 6.234 | − 0.830 | 3.912 | 5.366 | − 1.257 | 3.022 |
| HTZ1 | 0.593 | − 7.518 | 0 | 4.221 | − 0.692 | 1.975 | 3.993 | − 0.539 | 0.003 | 5.284 | − 0.566 | 1.432 | 5.227 | − 1.045 | 0.903 |
| HTZ2 | − 1.770 | − 8.477 | 0.000 | 4.055 | − 1.438 | 2.877 | 4.388 | − 1.665 | 1.170 | 4.100 | − 0.546 | 3.017 | 4.563 | − 0.976 | 1.266 |
| HTZ3 | 4.649 | − 5.870 | 0.148 | 5.104 | − 0.861 | 3.922 | 4.243 | − 1.539 | 1.933 | 5.304 | − 1.370 | 1.398 | 5.138 | − 1.217 | 1.930 |
| HTZ4 | − 3.169 | − 12.002 | 0.482 | 4.173 | − 1.898 | 1.864 | 4.654 | − 1.627 | 1.128 | 5.163 | − 0.745 | 1.304 | 5.084 | − 1.143 | 1.018 |
| HTZ5 | 4.021 | − 12.325 | 0.246 | 3.215 | − 1.481 | 4.232 | 3.256 | − 6.374 | 2.317 | 2.382 | − 5.263 | 1.238 | 4.623 | − 0.951 | 1.280 |
| HTZ6 | 6.605 | − 3.866 | 1.6487 | 4.004 | − 1.104 | 2.851 | 5.834 | − 1.310 | 3.111 | 5.286 | − 1.530 | 1.436 | 6.336 | − 2.326 | 3.781 |
| HTZ7 | 4.977 | − 5.434 | 0.655 | 5.197 | − 2.040 | 3.250 | 5.352 | − 1.371 | 1.172 | 6.138 | − 1.734 | 1.627 | 4.908 | − 1.057 | 1.335 |
| HTZ8 | 1.025 | − 8.223 | 0.000 | 3.549 | − 1.310 | 2.403 | 4.024 | − 3.825 | 2.440 | 4.980 | − 0.593 | 1.474 | 5.164 | − 1.291 | 0.999 |
| HTZ9 | 3.386 | − 7.041 | 0.194 | 5.567 | − 1.622 | 3.057 | 6.792 | − 2.581 | 1.088 | 5.794 | − 0.683 | 1.774 | 6.053 | − 1.408 | 1.037 |
| HTZ10 | 4.744 | − 5.463 | 0.837 | 4.520 | − 2.469 | 3 | 7.758 | − 1.518 | 3.765 | 5.345 | − 1.133 | 3.661 | 7.507 | − 2.080 | 4.086 |
| HTZ11 | 2.991 | − 6.177 | 0 | 3.453 | − 0.721 | 1.266 | 4.841 | − 1.738 | 0.045 | 4.368 | − 0.805 | 1.074 | 6.176 | − 1.380 | 1.511 |
| HTZ12 | 4.810 | − 6.157 | 0.275 | 5.296 | − 2.814 | 3.605 | 5.138 | − 1.840 | 2.189 | 5.083 | − 0.870 | 1.536 | 5.592 | − 1.321 | 1.525 |
| HTZ13 | 4.868 | − 3.837 | 0 | 4.863 | − 0.535 | 2.405 | 4.656 | − 0.681 | 3.152 | 4.246 | − 2.335 | 0.529 | 6.404 | − 0.975 | 2.954 |
| HTZ14 | 5.646 | − 3.473 | 0 | 4.948 | − 0.801 | 2.324 | 4.953 | − 1.672 | 1.066 | 5.058 | − 1.174 | 1.121 | 5.114 | − 1.299 | 1.296 |
| HTZ15 | 3.428 | − 4.957 | 0.348 | 3.949 | − 0.614 | 1.873 | 4.049 | − 0.787 | 1.224 | 4.796 | − 1.066 | 1.489 | 3.510 | − 0.607 | 0.461 |
| HTZ16 | 4.227 | − 4.787 | 0.298 | 4.654 | − 1.534 | 2.096 | 6.143 | − 1.204 | 2.879 | 4.854 | − 0.994 | 1.564 | 7.102 | − 0.917 | 3.001 |
| HTZ17 | 3.784 | − 5.018 | 0.380 | 3.661 | − 0.897 | 1.676 | 4.016 | − 1.179 | 1.384 | 4.039 | − 0.569 | 2.706 | 4.256 | − 1.040 | 1.236 |
|
HTZ STD |
4.722 | − 1.084 | 1.063 | 3.319 | − 0.890 | 3.033 | 3.564 | − 0.272 | 2.367 | 3.394 | − 0.882 | 1.169 | 4.237 | − 0.801 | 1.855 |