Table 4.
Contributing energy terms for the protein–ligand complexes determined via MM/PBSA calculations. The energy values are presented as “energy ± standard deviation”. All energy values are in kJ/mol.
| Compound | vdW | Electrostatic Energy | Polar Solvation Energy | SASA Energy | Binding Energy |
|---|---|---|---|---|---|
| IHP | −138.816 ± 2.243 | −1597.111 ± 7.065 | 883.140 ± 5.474 | −20.866 ± 0.095 | −873.873 ± 6.225 |
| ZINC000044417732 | −164.45 ± 1.303 | −798.403 ± 4.671 | 340.231 ± 3.618 | −19.937 ± 0.089 | −642.856 ± 3.746 |
| ZINC000085950180 | −172.457 ± 1.278 | −66.957 ± 2.459 | 123.492 ± 2.987 | −19.151 ± 0.101 | −135.075 ± 3.285 |
| ZINC000085511995 | −157.3 ± 1.578 | −1550.773 ± 5.372 | 659.676 ± 5.323 | −19.816 ± 0.108 | −1068.26 ± 4.122 |
| ZINC000085850673 | −170.78 ± 1.79 | −818.946 ± 5.622 | 357.645 ± 5.284 | −18.914 ± 0.09 | −650.863 ± 4.925 |
| ZINC000085996580 | −174.655 ± 1.248 | −87.798 ± 1.888 | 203.977 ± 2.763 | −22.88 ± 0.144 | −81.304 ± 2.269 |
| ZINC000085734971 | −177.923 ± 1.177 | −37.521 ± 2.675 | 141.105 ± 3.714 | −20.808 ± 0.093 | −95.133 ± 4.263 |
| ZINC000014612330 | −167.284 ± 1.304 | −774.68 ± 2.258 | 310.493 ± 1.672 | −17.154 ± 0.074 | −648.56 ± 2.801 |
| ZINC000100513617 | −114.531 ± 1.602 | −764.552 ± 3.591 | 326.488 ± 4.91 | −14.949 ± 0.093 | −567.619 ± 4.003 |
| ZINC000013462928 | −177.25 ± 1.238 | −19.523 ± 1.104 | 56.374 ± 1.273 | −18.245 ± 0.108 | −158.661 ± 1.669 |