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Table 1 Calculated Binding Free Energies in Comparison with Available Experimental Data (All in kcal/mola)
| Ligand | ΔEelectrostatic | ΔEvdw | ΔGGB | ΔGSA | ΔGelecb | ΔGnpc | ΔGMM-GBSA | ΔGexptd |
|---|---|---|---|---|---|---|---|---|
| estrone | -4.697 | -33.641 | -38.342 | 16.386 | -43.039 | -17.255 | -21.956 | -14.170 |
| 2,3,4,5-tetrachloro-4'-biphenylol | -10.820 | -34.011 | -44.831 | 13.439 | -55.651 | -20.571 | -31.391 | -13.499 |
| dihydroxymethoxychlorolefin | -16.178 | -35.206 | -51.385 | 17.346 | -67.563 | -17.861 | -34.039 | -11.400 |
| quercetin | -64.532 | -28.019 | -92.552 | 64.173 | -157.084 | 36.154 | -28.378 | -11.299 |
| diethylstilbestrol (DES) | -13.686 | -38.031 | -51.717 | 20.007 | -65.404 | -18.024 | -31.710 | -11.255 |
| α-zearalanol | -44.887 | -38.562 | -83.449 | 48.873 | -128.336 | 10.311 | -34.576 | -10.665 |
| coumestrol | -19.018 | -39.142 | -58.160 | 23.885 | -77.178 | -15.257 | -34.275 | -10.472 |
| heptyl p-hydroxybenzoate | -11.911 | -30.747 | -42.658 | 19.749 | -54.569 | -10.998 | -22.910 | -10.472 |
| DL-hexestrol | -8.448 | -29.507 | -37.952 | 18.078 | -46.400 | -11.429 | -19.875 | -10.256 |
| dioxybenzone | -5.791 | -35.739 | -41.530 | 17.046 | -47.321 | -18.694 | -24.485 | -10.033 |
| flavanone | -4.047 | -31.029 | -35.076 | 13.354 | -39.124 | -17.675 | -21.722 | -9.511 |
| chalcone | -15.359 | -27.673 | -43.033 | 18.745 | -58.392 | -8.929 | -24.288 | -8.766 |
