Table 1 Docking results of 17 PBS compounds with α isoform of PI3K lipid kinase by using Autodock 4.2.6 software.
PBS compounds | Estimated free energy of binding (kcal/mol) | Estimated inhibition constant (nM) | Final inter-molecular energy (kcal/mol) | VdW + Hbond + desolvation energy (kcal/mol) | Electrostatic energy (kcal/mol) | Final total internal energy (kcal/mol) | Torsional free energy (kcal/mol) | Unbound system’s energy (kcal/mol) |
|---|---|---|---|---|---|---|---|---|
1 | −8.72 | 404.98 | −9.62 | −9.61 | −0.01 | −0.68 | 0.89 | −0.68 |
2 | −9.28 | 157.26 | −10.77 | −10.68 | −0.09 | −0.67 | 1.49 | −0.67 |
3 | −9.22 | 175.81 | −9.81 | −9.79 | −0.02 | −0.33 | 0.60 | −0.33 |
4 | −8.60 | 493.26 | −9.50 | −9.54 | 0.04 | −0.47 | 0.89 | −0.47 |
5 | −9.25 | 164.66 | −9.85 | −9.82 | −0.03 | −0.29 | 0.60 | −0.29 |
6 | −9.13 | 204.60 | −9.72 | −9.69 | −0.03 | −0.47 | 0.60 | −0.47 |
7 | −8.86 | 319.12 | −9.16 | −9.15 | −0.01 | −0.41 | 0.30 | −0.41 |
8 | −8.99 | 257.31 | −9.29 | −9.28 | −0.01 | −0.33 | 0.30 | −0.33 |
9 | −9.35 | 140.68 | −9.65 | −9.64 | −0.00 | −0.37 | 0.30 | −0.37 |
10 | −9.17 | 189.60 | −9.47 | −9.47 | −0.00 | −0.44 | 0.30 | −0.44 |
11 | −9.16 | 194.27 | −9.45 | −9.41 | −0.04 | −0.47 | 0.30 | −0.47 |
12 | −9.35 | 140.70 | −9.94 | −9.96 | 0.02 | −0.60 | 0.60 | −0.60 |
13 | −8.96 | 271.91 | −9.26 | −9.25 | −0.01 | −0.18 | 0.30 | −0.18 |
14 | −8.26 | 879.83 | −8.56 | −8.60 | 0.04 | −0.34 | 0.30 | −0.34 |
15 | −8.19 | 997.31 | −8.78 | −8.78 | −0.00 | −0.36 | 0.60 | −0.36 |
16 | −8.83 | 338.11 | −9.72 | −9.67 | −0.06 | −0.43 | 0.89 | −0.43 |
17 | −8.96 | 270.93 | −9.56 | −9.57 | 0.02 | −0.24 | 0.60 | −0.24 |
