Table 11.
The calculated change in enthalpy for drug-target complex, target and drug (kcal/mol).
| Energy Component | d-t complex |
t (nsp3 of CHIKV) |
d (CMPD178) |
Differences {d-t complex – (t + d)} |
|
|---|---|---|---|---|---|
| Average | Average | Average | Average | Std. Err. of Mean | |
| BOND | 475.79 | 464.27 | 11.51 | -0.00 | 0.00 |
| ANGLE | 1265.19 | 1226.84 | 38.34 | -0.00 | 0.00 |
| DIHED | 1978.12 | 1939.84 | 38.28 | -0.00 | 0.00 |
| VDWAALS | -1190.90 | -1153.08 | -5.19 | -32.62 | 0.01 |
| EEL | -11166.53 | -11093.26 | -58.25 | -15.07 | 0.02 |
| 1-4 VDW | 557.8752 | 543.22 | 14.65 | -0.00 | 0.00 |
| 1-4 EEL | 6673.11 | 6597.49 | 75.62 | -0.00 | 0.00 |
| EGB | -2422.47 | -2419.33 | -30.13 | 27.02 | 0.02 |
| ESURF | 42.78 | 43.07 | 3.36 | -3.65 | 0.07 |
| ΔGgas | -12357.43 | -12246.34 | -63.45 | -47.63 | 0.02 |
| ΔGsolv | -2379.68 | -2376.25 | -26.77 | 23.34 | 0.02 |
| ΔHtotal | -14737.12 | -14622.60 | -90.23 | -24.28 | 0.01 |