Table 2. Induced fit docking and MMGBSA results of the top-scoring compounds.
| Compound ID |
Docking | Glide emodel | IFDScore | ΔGBind | ΔGBind Coulomb |
ΔGBind Covalent |
ΔGBind Hbond |
GBind Lipo |
ΔGBind Packing |
ΔGBind Solv GB |
ΔGBind vdW |
|---|---|---|---|---|---|---|---|---|---|---|---|
| FTN-T1 | -13.49 | -83.95 | -516.39 | -67.31 | -40.70 | 2.48 | -6.28 | -6.80 | -1.67 | 25.98 | -40.31 |
| FTN-T2 | -13.10 | -66.56 | -517.56 | -58.66 | -40.74 | 2.88 | -6.32 | -5.05 | -1.39 | 27.27 | -35.31 |
| FTN-T3 | -10.457 | -101.9 | -523.50 | -47.95 | -37.40 | -5.47 | -6.80 | -5.59 | -1.54 | 33.26 | -35.31 |
| FTN-T4 | -11.81 | -89.54 | -521.42 | -41.60 | -35.74 | 5.60 | -5.37 | -5.99 | -1.40 | 25.52 | -24.21 |
| FTN-T6 | -12.05 | -63.46 | -519.19 | -35.61 | -25.42 | 3.75 | -3.73 | -6.63 | -1.63 | 29.80 | -31.76 |
| FTN-T5 | -11.75 | -70.28 | -514.41 | -34.72 | -12.96 | 1.94 | -3.33 | -8.04 | -1.44 | 19.60 | -30.48 |
| FTN-T9 | -10.86 | -60.37 | -518.39 | -25.08 | -31.65 | 6.60 | -3.25 | -8.47 | -3.02 | 38.98 | -24.27 |
| Comp 10 | -10.49 | -76.16 | -532.21 | -28.47 | -16.36 | 4.24 | -3.67 | -7.57 | -4.04 | 33.01 | -34.08 |
| Harmine | -8.29 | -41.86 | -517.44 | -27.52 | -3.23 | 1.65 | -1.65 | -11.2 | -2.70 | 18.39 | -28.76 |