Table 7 Docking results of designed molecules on over expressed proteins
Sl. No/ Code | CEBPD | TP73 | ESR2 | TAB1 | MAP 3K5 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PDB: 4LY9 | PDB:2XWC | PDB: 2IOG | PDB: 5NZZ | PDB: 5UP3 | |||||||||||
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 | |
TZPS1 | 6.566 | -2.405 | 3.689 | 7.9803 | -1.081 | 5.097 | 7.0797 | -2.8787 | 1.281 | 5.0431 | -0.6948 | 4.499 | 6.5667 | -2.4057 | 3.689 |
TZPS2 | 6.800 | -1.167 | 3.419 | 6.1601 | -1.083 | 6.357 | 7.8372 | -2.6932 | 2.462 | 4.6726 | -1.1262 | 1.907 | 6.8009 | -1.1671 | 3.419 |
TZPS3 | 6.468 | -1.228 | 3.868 | 6.0227 | -1.072 | 5.427 | 7.3618 | -3.0167 | 1.176 | 4.8565 | -1.1463 | 2.469 | 6.4686 | -1.2285 | 3.868 |
TZPS4 | 7.715 | -1.553 | 4.079 | 6.9313 | -0.970 | 3.418 | 6.9469 | -3.4753 | 1.281 | 5.5469 | -1.4023 | 3.550 | 7.7156 | -1.5531 | 4.079 |
TZPS5 | 6.453 | -2.306 | 3.410 | 7.6894 | -0.931 | 4.526 | 8.4667 | -3.7554 | 4.692 | 4.3198 | -1.0241 | 1.117 | 6.4536 | -2.3064 | 3.410 |
TZPS6 | 6.461 | -1.855 | 3.560 | 6.4527 | -0.984 | 4.601 | 7.4944 | -2.9796 | 1.224 | 4.9436 | -1.2781 | 2.196 | 6.4616 | -1.8552 | 3.560 |
TZPS7 | 8.534 | -0.828 | 5.290 | 7.0007 | -0.724 | 4.207 | 7.5843 | -2.8172 | 1.999 | 4.7368 | -1.3057 | 1.168 | 8.5349 | -0.8288 | 5.290 |
TZPS8 | 11.489 | -2.122 | 7.200 | 9.3291 | -0.883 | 7.126 | 8.2146 | -3.2986 | 3.067 | 6.7141 | -0.8055 | 4.503 | 11.4898 | -2.1229 | 7.200 |
TZPS9 | 7.152 | -2.611 | 2.884 | 6.6449 | -1.505 | 3.473 | 10.6699 | -4.5053 | 5.965 | 5.0364 | -1.7434 | 2.868 | 7.1521 | -2.6116 | 2.884 |
TZPS10 | 10.851 | -1.162 | 8.210 | 9.2527 | -2.282 | 9.981 | 4.6334 | -5.6706 | 3.280 | 6.8487 | -1.4021 | 5.550 | 10.8518 | -1.1628 | 8.210 |
TZPS11 | 7.549 | -1.776 | 5.977 | 7.7814 | -0.869 | 6.651 | 6.5663 | -3.9855 | 2.880 | 5.2886 | -1.4319 | 2.135 | 7.549 | -1.7765 | 5.977 |
TZPS12 | 6.421 | -1.515 | 3.412 | 5.2317 | -1.441 | 5.132 | 7.4944 | -2.9796 | 1.224 | 4.9436 | -1.2781 | 2.196 | 6.4616 | -1.8552 | 3.560 |
TZP13 | 7.906 | -2.434 | 4.218 | 7.2083 | -0.547 | 5.237 | 8.0517 | -2.3234 | 2.222 | 4.697 | -1.0273 | 2.204 | 7.9062 | -2.4344 | 4.218 |
TZP14 | 7.674 | -3.098 | 4.391 | 7.9457 | -0.894 | 5.848 | 6.2749 | -3.9247 | 1.839 | 4.7119 | -0.9488 | 1.085 | 7.6749 | -3.0982 | 4.391 |
TZP15 | 7.183 | -2.936 | 3.636 | 7.1064 | -0.980 | 4.143 | 8.5779 | -3.6225 | 2.525 | 5.0291 | -0.944 | 2.222 | 7.1835 | -2.9367 | 3.636 |
TZP16 | 6.406 | -1.533 | 1.860 | 6.3759 | -0.991 | 3.531 | 8.2194 | -1.9538 | 2.196 | 4.8598 | -0.9268 | 3.062 | 6.4065 | -1.5333 | 1.860 |
TZP17 | 8.690 | -2.478 | 5.875 | 6.6083 | -1.099 | 3.064 | 8.6505 | -2.9891 | 3.094 | 4.948 | -1.1025 | 3.928 | 8.6902 | -2.4782 | 5.875 |
TZP18 | 6.770 | -1.638 | 3.659 | 6.8998 | -0.879 | 4.661 | 7.4019 | -3.3357 | 2.698 | 5.0051 | -1.0824 | 2.177 | 6.7708 | -1.6383 | 3.659 |
TZP19 | 8.628 | -1.406 | 5.189 | 8.3366 | -1.139 | 5.462 | 8.8114 | -4.448 | 5.183 | 4.7401 | -1.8841 | 2.637 | 8.6283 | -1.4062 | 5.189 |
TZP20 | 12.212 | -2.219 | 8.540 | 8.9043 | -0.806 | 6.430 | 10.7167 | -2.127 | 5.792 | 7.3594 | -1.4906 | 5.170 | 12.2126 | -2.2192 | 8.540 |
TZP21 | 8.030 | -1.557 | 5.434 | 8.2243 | -1.099 | 6.851 | 8.2053 | -4.0771 | 1.467 | 5.207 | -1.2243 | 3.859 | 8.0309 | -1.5573 | 5.434 |
TZP22 | 11.013 | -2.175 | 8.175 | 9.4828 | -0.737 | 9.663 | 11.0511 | -5.3734 | 6.934 | 5.7841 | -0.7944 | 5.493 | 11.0134 | -2.175 | 8.175 |
TZP23 | 7.965 | -3.168 | 6.847 | 8.5304 | -1.107 | 7.803 | 8.0344 | -2.5889 | 4.518 | 4.3368 | -1.305 | 2.127 | 7.9652 | -3.1688 | 6.847 |
TZP24 | 6.770 | -1.638 | 3.659 | 6.8998 | -0.879 | 4.661 | 7.4019 | -3.3357 | 2.698 | 5.0051 | -1.0824 | 2.177 | 6.7708 | -1.6383 | 3.659 |
Standard Pioglitazone | 9.8244 | -2.396 | 5.097 | 9.834 | -0.633 | 8.476 | 10.1314 | -1.7567 | 2.8556 | 7.4321 | -0.7906 | 4.505 | 9.8284 | -2.396 | 5.097 |