Table 7 Docking results of Designed Molecules on Over Expressed Proteins
From: Identification of hub genes related to the progression of type 1 diabetes by computational analysis
Sl. No/Code | Over expressed gene: EGFR | Over expressed gene: CAP2 | Over expressed gene: GRIN2B | Over expressed gene: GJA1 | Over expressed gene: MIF | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PDB: 2XYJ | PDB:4 K41 | PDB:5EWL | PDB: 2ZW3 | PDB: 4WR8 | |||||||||||
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 | |
TSIO1 | 5.708 | −1.859 | 2.223 | 9.497 | −0.989 | 5.432 | 5.265 | −1.280 | 4.250 | 5.286 | −1.003 | 0.800 | 4.725 | −1.368 | 1.708 |
TSIO2 | 5.105 | −1.784 | 2.893 | 9.728 | −1.388 | 5.353 | 5.521 | −1.228 | 3.688 | 4.881 | −0.951 | 2.131 | 5.419 | −2.125 | 0.841 |
TSIO3 | 5.729 | −1.113 | 1.112 | 9.456 | −2.449 | 4.970 | 5.195 | −2.525 | 3.514 | 4.584 | −1.042 | 0.965 | 5.331 | −4.193 | 3.443 |
TSIO4 | 5.842 | −0.864 | 0.598 | 10.152 | −1.938 | 6.319 | 4.315 | −1.041 | 3.793 | 5.266 | −2.776 | 1.233 | 5.417 | −1.767 | 1.069 |
TSIO5 | 5.500 | −1.562 | 1.525 | 9.432 | −1.132 | 5.363 | 5.577 | −1.238 | 3.432 | 4.921 | −0.988 | 2.079 | 5.590 | −1.579 | 3.093 |
TSIO6 | 7.204 | −1.628 | 3.166 | 10.018 | −0.815 | 5.325 | 6.381 | −2.325 | 2.695 | 7.272 | −1.458 | 0 | 5.970 | −1.865 | 1.184 |
TSIO7 | 5.602 | −2.721 | 1.729 | 9.631 | −1.052 | 5.231 | 5.244 | −2.231 | 2.943 | 5.489 | −1.284 | 1.538 | 5.760 | −3.956 | 3.505 |
TSIO8 | 6.934 | −1.501 | 2.102 | 11.084 | −2.034 | 7.653 | 5.869 | −1.008 | 3.605 | 5.258 | −3.205 | 1.973 | 5.406 | −2.204 | 0.608 |
TSIO9 | 6.729 | −0.869 | 1.107 | 9.449 | −1.024 | 5.437 | 6.182 | −1.013 | 3.745 | 6.191 | −2.129 | 1.364 | 4.990 | −1.732 | 1.135 |
TSPZ10 | 5.806 | −1.608 | 2.698 | 9.531 | −1.000 | 5.404 | 5.049 | −1.424 | 4.118 | 5.824 | −0.884 | 2.163 | 5.158 | −0.943 | 1.423 |
TSPZ11 | 5.062 | −1.899 | 1.706 | 9.691 | −1.139 | 6.313 | 5.810 | −1.269 | 4.181 | 6.165 | −1.190 | 0.465 | 4.706 | −1.751 | 1.18 |
TSPZ12 | 6.254 | −1.409 | 2.367 | 9.527 | −2.615 | 5.096 | 4.213 | −1.174 | 3.821 | 5.348 | −1.272 | 2.181 | 4.378 | −2.139 | 0.396 |
TSPZ13 | 6.562 | −1.307 | 5.202 | 9.499 | −1.016 | 5.274 | 5.150 | −0.841 | 3.722 | 5.735 | −0.931 | 2.155 | 4.606 | −2.490 | 1.565 |
TSPZ14 | 5.129 | −1.943 | 1.634 | 9.654 | −0.964 | 5.326 | 5.671 | −1.154 | 4.189 | 5.812 | −1.097 | 0.269 | 4.928 | −2.712 | 1.038 |
TSPZ15 | 7.059 | −2.752 | 2.284 | 10.263 | −1.023 | 5.207 | 5.431 | −1.739 | 2.642 | 6.811 | −1.633 | 1.323 | 6.368 | −2.305 | 0.113 |
TSPZ16 | 6.160 | −2.286 | 0.006 | 8.689 | −2.540 | 4.568 | 5.913 | −0.710 | 3.105 | 6.013 | −1.135 | 2.082 | 6.021 | −2.462 | 0.222 |
TSPZ17 | 6.407 | −1.750 | 0.937 | 9.812 | −2.408 | 5.061 | 5.800 | −1.002 | 3.600 | 6.514 | −1.207 | 0.506 | 5.130 | −2.065 | 0.440 |
TSPZ18 | 6.568 | −1.612 | 1.112 | 8.767 | −2.126 | 5.501 | 5.188 | −1.351 | 4.072 | 5.871 | −1.577 | 2.158 | 4.798 | −1.301 | 1.228 |
TSPZP19 | 4.784 | −2.116 | 0.003 | 8.602 | −1.654 | 6.396 | 5.398 | −1.745 | 3.543 | 5.147 | −1.504 | 1.124 | 4.275 | −2.790 | 0 |
TSPZP20 | 5.781 | −2.549 | 1.063 | 8.219 | −3.381 | 3.885 | 5.780 | −1.815 | 3.600 | 4.684 | −1.714 | 2.044 | 4.805 | −1.447 | 0.001 |
TSPZP21 | 5.031 | −5.142 | 1.128 | 9.111 | −3.271 | 5.677 | 5.659 | −1.312 | 2.571 | 5.204 | −1.613 | 0.919 | 5.660 | −1.490 | 0.020 |
TSPZP22 | 7.624 | −1.675 | 1.109 | 8.814 | −2.974 | 4.716 | 5.367 | −1.149 | 3.704 | 5.641 | −0.878 | 1.196 | 5.631 | −1.579 | 1.198 |
TSPZP23 | 7.198 | −1.682 | 0.115 | 8.854 | −1.658 | 6.596 | 5.582 | −1.513 | 2.814 | 4.523 | −0.907 | 0.033 | 4.134 | −3.073 | 1.121 |
TSPZP24 | 6.026 | −2.349 | 0.116 | 10.430 | 10.430 | 4.262 | 6.320 | −1.665 | 2.335 | 5.267 | −1.261 | 1.159 | 7.992 | −1.273 | 1.256 |
TSPZP25 | 5.006 | −5.129 | 1.127 | 8.972 | −3.033 | 3.770 | 5.772 | −1.268 | 3.687 | 5.658 | −1.419 | 1.289 | 5.515 | −1.345 | 0 |
TSPZP26 | 5.267 | −5.637 | 0.954 | 8.539 | −1.481 | 6.14 | 6.208 | −1.424 | 2.718 | 5.394 | −2.135 | 0.914 | 4.436 | −1.363 | 0 |
TSPZP27 | 7.221 | −2.321 | 0.498 | 8.648 | −1.512 | 6.329 | 5.863 | −1.335 | 2.652 | 5.038 | −1.501 | 0.936 | 4.689 | −3.173 | 1.167 |
TBIO28 | 5.387 | −2.438 | 2.608 | 8.796 | −1.210 | 4.261 | 5.251 | −0.834 | 1.829 | 5.187 | −0.854 | 0.744 | 4.877 | −1.324 | 2.044 |
TBIO29 | 5.132 | −1.505 | 1.865 | 9.195 | −1.258 | 4.255 | 5.170 | −0.793 | 1.803 | 5.125 | −1.417 | 1.155 | 5.035 | −1.222 | 1.403 |
TBIO30 | 7.079 | −1.923 | 0.858 | 10.531 | −1.372 | 4.924 | 5.586 | −1.159 | 3.148 | 5.276 | −1.395 | 0.930 | 4.453 | −0.929 | 0 |
TBIO31 | 6.090 | −1.967 | 1.929 | 8.801 | −0.773 | 4.174 | 5.224 | −0.770 | 1.840 | 5.232 | −1.215 | 1.152 | 4.573 | −1.631 | 1.900 |
TBIO32 | 5.157 | −2.015 | 0.004 | 8.867 | −0.924 | 4.276 | 4.924 | −1.049 | 2.634 | 4.916 | −1.432 | 1.125 | 4.759 | −1.525 | 1.991 |
TBIO33 | 5.796 | −2.689 | 0.709 | 9.892 | −0.980 | 4.358 | 5.024 | −1.110 | 1.764 | 7.055 | −2.062 | 0.020 | 5.620 | −1.766 | 1.242 |
TBIO34 | 7.079 | −1.923 | 0.858 | 9.161 | −0.875 | 4.317 | 5.143 | −0.657 | 2.822 | 5.051 | −0.845 | 2.321 | 5.584 | −1.952 | 1.290 |
TBIO35 | 6.542 | −2.270 | 1.959 | 10.372 | −1.124 | 5.275 | 5.860 | −1.513 | 2.938 | 5.191 | −1.312 | 0.875 | 4.650 | −0.957 | 0 |
TBIO36 | 6.164 | −1.506 | 0.996 | 8.912 | −1.847 | 4.162 | 5.036 | −0.853 | 1.831 | 5.431 | −1.234 | 0.002 | 4.195 | −1.850 | 1.971 |
TBPZ37 | 7.202 | −1.109 | 0.108 | 9.602 | −3.041 | 5.880 | 5.126 | −0.951 | 1.779 | 5.859 | −1.115 | 0.010 | 4.667 | −1.195 | 2.460 |
TBPZ38 | 4.596 | −1.574 | 1.121 | 8.762 | −0.815 | 4.21 | 5.222 | −0.698 | 1.828 | 5.400 | −0.971 | 0.001 | 5.375 | −2.176 | 1.014 |
TBPZ39 | 6.070 | −1.439 | 2.219 | 9.392 | −2.213 | 5.155 | 5.769 | −0.800 | 3.918 | 5.772 | −0.874 | 0 | 4.639 | −1.87 | 1.522 |
TBPZ40 | 6.090 | −1.967 | 1.929 | 8.590 | −2.055 | 4.1 | 5.214 | −0.842 | 1.778 | 5.514 | −2.298 | 1.184 | 4.822 | −1.851 | 1.535 |
TBPZ41 | 4.679 | −1.469 | 0.004 | 8.557 | −1.073 | 4.238 | 4.997 | −0.743 | 1.812 | 5.448 | −1.147 | 0.006 | 4.676 | −1.163 | 1.122 |
TBPZ42 | 6.848 | −1.124 | 2.084 | 9.516 | −1.040 | 4.385 | 5.476 | −1.344 | 2.358 | 6.764 | 1.783 | 1.317 | 6.946 | −1.384 | 1.490 |
TBPZ43 | 5.582 | −2.315 | 1.677 | 8.831 | −0.898 | 4.325 | 5.462 | −1.872 | 3.436 | 5.171 | −0.661 | 3.177 | 5.013 | −2.468 | 1.121 |
TBPZ44 | 6.645 | −2.275 | 1.936 | 9.094 | −1.764 | 3.939 | 5.892 | −1.063 | 2.964 | 5.503 | −1.122 | 0.004 | 4.693 | −1.324 | 0 |
TBPZ45 | 6.378 | −1.607 | 1.110 | 8.557 | −0.955 | 4.336 | 5.230 | −0.769 | 1.783 | 6.371 | −1.899 | 1.195 | 4.903 | −1.763 | 1.523 |
TBPZP46 | 7.202 | −1.109 | 0.108 | 6.165 | −1.473 | 1.634 | 5.585 | −0.786 | 3.893 | 6.324 | −1.314 | 3.361 | 5.355 | −2.860 | 2.421 |
TBPZP47 | 5.315 | −2.731 | 0.963 | 8.903 | −1.907 | 5.544 | 5.410 | −0.992 | 1.830 | 5.449 | −0.886 | 1.176 | 3.173 | −0.976 | 0 |
TBPZP48 | 5.006 | −5.129 | 1.127 | 9.231 | −3.021 | 5.149 | 4.034 | −1.612 | 3.442 | 4.721 | −1.372 | 0.002 | 6.037 | −1.283 | 0.845 |
TBPZP49 | 6.876 | −3.317 | 0.951 | 8.730 | −2.958 | 4.111 | 5.451 | −1.136 | 1.818 | 5.708 | −1.038 | 0.021 | 4.074 | −3.978 | 0.251 |
TBPZP50 | 6.309 | −2.914 | 0.007 | 8.787 | −2.397 | 3.629 | 5.312 | −0.998 | 1.802 | 5.374 | −1.282 | 0.002 | 4.069 | −2.916 | 0 |
TBPZP51 | 7.331 | −1.709 | 1.128 | 9.755 | −2.543 | 3.496 | 5.324 | −1.063 | 1.831 | 7.841 | −1.751 | 1.304 | 8.13 | −1.286 | 1.322 |
TBPZP52 | 5.470 | −3.384 | 0.063 | 8.598 | −3.204 | 3.198 | 5.494 | −1.324 | 3.039 | 5.632 | −1.046 | 4.503 | 5.727 | −1.639 | 0.743 |
TBPZP53 | 6.402 | −4.890 | 1.693 | 8.645 | −1.982 | 4.767 | 5.373 | −0.959 | 1.826 | 4.790 | −2.041 | 1.079 | 5.994 | −1.661 | 1.073 |
TBPZP54 | 6.925 | −2.649 | 6.032 | 5.452 | −2.612 | 3.535 | 4.521 | −1.365 | 3.442 | 5.732 | −1.353 | 1.328 | 5.325 | −1.551 | 0.113 |
PIO (STD) | 8.396 | −0.983 | 1.023 | 6.683 | −1.814 | 2.537 | 6.261 | −0.828 | 2.212 | 6.232 | −2.171 | 0 | 7.648 | −1.772 | 0.325 |