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. 2019 Nov 1;5(10):e02565. doi: 10.1016/j.heliyon.2019.e02565

Table 6.

Thermodynamic binding free energy for Phytochemical compounds from COA®-FS herbal medicineand FDA-approved drugs to HIVpro.

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