Table 7 Complex combined with free energy analysis (kJ mol−1)
Compound | Contribution | ||||||
|---|---|---|---|---|---|---|---|
ΔEvdw | ΔEele | ΔGpolar | ΔGnonpolar | ΔH | − TΔS | ΔGbind | |
Z1 | − 199.489 | − 61.975 | 166.983 | − 28.080 | − 122.561 | 25.872 | − 96.689 |
Z2 | − 193.448 | − 34.742 | 132.523 | − 24.187 | − 119.854 | 18.897 | − 100.957 |
Z3 | − 169.821 | − 41.000 | 156.956 | − 24.674 | − 78.539 | 19.144 | − 59.395 |
Z4 | − 183.974 | − 99.026 | 235.543 | − 26.234 | − 73.692 | 26.635 | − 47.057 |
Z5 | − 172.621 | − 97.908 | 201.274 | − 24.643 | − 93.898 | 27.021 | − 66.877 |
Z6 | − 182.998 | − 61.215 | 177.037 | − 25.070 | − 92.246 | 19.823 | − 72.423 |
Z7 | − 205.951 | − 95.615 | 251.211 | − 28.001 | − 78.356 | 17.335 | − 61.021 |
Z8 | − 187.935 | − 99.731 | 206.722 | − 23.972 | − 104.917 | 23.975 | − 80.942 |
Z9 | − 154.846 | − 83.911 | 202.570 | − 27.465 | − 63.652 | 22.671 | − 40.981 |
Z10 | − 163.668 | − 63.231 | 144.840 | − 24.021 | − 106.081 | 23.762 | − 82.319 |
Z11 | − 195.285 | − 74.995 | 208.557 | − 25.102 | − 86.825 | 21.468 | − 65.357 |
Z12 | − 188.001 | − 68.133 | 186.627 | − 23.413 | − 92.920 | 20.049 | − 72.871 |
Z13 | − 187.556 | − 42.403 | 140.100 | − 24.713 | − 114.573 | 18.434 | − 96.139 |
Tofacitinib | − 193.829 | − 101.702 | 203.954 | − 24.559 | − 116.136 | 26.761 | − 89.375 |