Research Article
Bioactivity and Molecular Docking Studies of Derivatives from Cinnamic and Benzoic Acids
Table 3
Predicted free energies of binding of compound 7 to its potential targets. Values are expressed in kcal/mol.
| | Target | Conformer | MM-PBSA component | ΔGBinding | | VDWAALS | EEL | EPB | ENPOLAR | EDISPER | DELTA G gas | DELTA G solv |
| | L-14a-D | 1 | -29.42 | -57.64 | 143.64 | -23.72 | 38.89 | -87.06 | 158.80 | 71.74 | | 2 | -24.49 | -64.23 | 148.01 | -23.35 | 39.55 | -88.71 | 164.21 | 75.50 |
| | C-8-SI | 1 | -31.14 | -10.55 | 79.46 | -23.39 | 40.21 | -41.69 | 96.27 | 54.58 | | 2 | -31.36 | -22.75 | 74.72 | -23.49 | 39.02 | -54.11 | 90.26 | 36.14 | | 3 | -30.21 | -17.25 | 63.11 | -22.58 | 38.94 | -47.46 | 79.47 | 32.01 |
| | TS | 1 | -34.44 | -14.93 | 40.06 | -23.27 | 40.34 | -49.37 | 57.13 | 7.76 | | 2 | -33.58 | -27.34 | 40.52 | -23.58 | 39.87 | -60.92 | 56.81 | -4.11 |
| | PO | 1 | -34.84 | -26.71 | 57.87 | -23.19 | 41.09 | -61.54 | 75.77 | 14.22 | | 2 | -33.13 | -17.74 | 44.26 | -23.02 | 40.48 | -50.87 | 61.71 | 10.84 |
| | QR | 1 | -28.78 | -10.90 | 26.61 | -21.06 | 34.61 | -39.69 | 40.16 | 0.47 | | 2 | -30.48 | -17.08 | 30.38 | -20.75 | 33.98 | -47.56 | 43.61 | -3.96 |
| | ST-PK | 1 | -28.99 | -24.94 | 33.55 | -22.70 | 36.52 | -53.93 | 47.37 | -6.56 |
| | CA | 1 | -14.72 | -32.02 | 38.76 | -14.37 | 24.75 | -46.74 | 49.14 | 2.39 |
|
|
