Table 3.
Binding free energy (kJ/mol) of A1R and A2aR small molecule complexes and their original ligands
| Name | Components | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| △Evdw | △Eele | △Gploar | △Gnonploar | △Gbind | |||||
| SCH 58,261 | -176.005 ± 12.125 | -71.050 ± 49.476 | 202.748 ± 26.785 | -19.537 ± 0.898 | -63.844 ± 27.818 | ||||
| 2'-MeCCPA | -138.986 ± 12.302 | -109.398 ± 15.230 | 108.993 ± 10.489 | -14.062 ± 1.051 | -153.454 ± 14.557 | ||||
| A1R-ZINC19370372 | -236.177 ± 12.675 | -28.013 ± 13.155 | 115.605 ± 6.905 | -25.231 ± 1.073 | -173.816 ± 14.065 | ||||
| A1R-ZINC20176051 | -177.154 ± 8.989 | -46.368 ± 20.420 | 179.179 ± 12.803 | -20.447 ± 1.176 | -64.789 ± 18.073 | ||||
| A1R-ZINC57263068 | -186.301 ± 6.708 | -88.199 ± 60.429 | 162.954 ± 32.069 | -21.156 ± 0.591 | -132.703 ± 31.611 | ||||
| A2aR-ZINC19943625 | -124.08 ± 16.675 | -111.542 ± 30.902 | 141.292 ± 23.836 | -15.314 ± 1.693 | -109.652 ± 24.066 | ||||
| A2aR-ZINC13555217 | -158.617 ± 12.118 | -1456.554 ± 43.117 | 359.039 ± 21.891 | -17.418 ± 0.954 | -1273.549 ± 31.093 | ||||
| A2aR-ZINC04698406 | -134.333 ± 10.531 | -1618.546 ± 40.210 | 416.901 ± 18.543 | -15.405 ± 0.773 | -1351.383 ± 30.783 | ||||