Table 6.
Energy Components (kcal/mol) | |||||
---|---|---|---|---|---|
Complex | Δ EvdW | ΔEelec | ΔGgas | ΔGsolv | ΔGbind |
FDA-Approved Drugs | |||||
SQV | -59.300 ± 5.140 | 6.139 ± 4.847 | -53.161 ± 19.400 | -0.514 ± 1.35 | -53.979 ± 4.874 |
DRV | -43.805 ± 6.108 | -25.424 ± 8.120 | -69.223 ± 10.871 | 29.235 ± 4.206 | -35.311 ± 4.943 |
ATV | -65.905 ± 4.965 | -28.758 ± 5.760 | -94.664 ± 8.314 | 37.824 ± 4.796 | -56.839 ± 5.292 |
LPV | -51.973 ± 5.433 | -27.534 ± 6.605 | -79.507 ± 7.958 | 38.291 ± 3.540 | -44.571 ± 3.952 |
COA®-FS herbal medicine Phytochemical compounds | |||||
EGCG | -36.589 ± 4.054 | -76.679 ± 10.634 | -113.26 ± 10.265 | 61.364 ± 3.586 | -55.954 ± 2.705 |
K7G | -45.850 ± 4.123 | -44.778 ± 9.576 | -90.628 ± 8.503 | 48.269 ± 5.467 | -45.740 ± 4.288 |
EGA | -25.883 ± 3.400 | -57.201 ± 6.132 | -83.084 ± 5.446 | 46.585 ± 3.653 | -38.500 ± 2.101 |
LUT | -26.604 ± 3.702 | -48.553 ± 7.929 | -75.157 ± 6.895 | 41.611 ± 4.879 | -37.487 ± 1.223 |
GER | -46.385 ± 4.820 | -17.375 ± 5.847 | -63.759 ± 7.842 | 29.458 ± 4.423 | -35.532 ± 2.510 |
LNT | -34.047 ± 5.941 | -11.624 ± 2.458 | -45.669 ± 6.293 | 18.170 ± 3.523 | -27.486 ± 3.599 |
APG | -31.671 ± 8.375 | -16.449 ± 2.766 | -48.112 ± 11.223 | 22.104 ± 4.239 | -26.017 ± 2.966 |
NGN | -21.952 ± 3.673 | -36.188 ± 8.717 | -58.140 ± 9.018 | 35.379 ± 5.518 | -22.761 ± 4.494 |
STG | -20.604 ± 4.023 | 20.222 ± 4.907 | -0.373 ± 1.485 | -19.216 ± 4.776 | -19.584 ± 5.041 |
BIT | -18.433 ± 3.600 | -264.05 ± 22.483 | -225.00 ± 14.578 | 206.99 ± 17.374 | -18.014 ± 3.083 |
GA | -18.545 ± 6.221 | -252.39 ± 13.425 | -213.60 ± 20.032 | 195.98 ± 19.394 | -17.622 ± 2.094 |
IST | -18.825 ± 3.748 | -254.24 ± 4.827 | -215.62 ± 12.739 | 198.31 ± 9.202 | -17.315 ± 2.650 |
CHD | -18.52 ± 3.777 | -245.58 ± 10.393 | -206.69 ± 11.342 | 189.51 ± 9.342 | -17.184 ± 2.417 |
FST | -17.65 ± 4.034 | -254.16 ± 14.288 | -213.67 ± 8.384 | 198.16 ± 7.323 | -15.516 ± 3.993 |
PTA | -21.145 ± 2.327 | -17.168 ± 3.602 | -38.312 ± 3.942 | 23.679 ± 2.555 | -14.633 ± 2.248 |