Table 9.
Docking energy values (kcal/mol) of perimidine compounds (HL) and protein receptors complexes.
| Ligands | pKa | Receptor | Est. free energy of binding | Est. inhibition constant (K i) (µM) | vdW + bond + desolving energy | Electrostatic energy | Total intercooled energy | Frequency | Interacting surface |
|---|---|---|---|---|---|---|---|---|---|
| L1 | 10.96 | 4c3p | −7.92 | 1.57 | −9.29 | −0.06 | −9.34 | 30% | 859.778 |
| 3bch | +355.37 | — | +349.42 | +0.06 | +349.48 | 10% | 665.36 | ||
| 4zdr | −4.72 | 345.45 | −5.97 | −0.05 | −6.02 | 20% | 723.695 | ||
| L2 | 10.96 | 4c3p | −7.75 | 2.09 | −9.13 | −0.13 | −9.26 | 10% | 983.377 |
| 3bch | +490.76 | — | +473.39 | +0.00 | +473.39 | 10% | 662.71 | ||
| 4zdr | −4.32 | 686.85 | −5.97 | −0.02 | −5.99 | 20% | 758.018 | ||
| L3 | 10.95 | 4c3p | +647.56 | — | +644.74 | +0.01 | +644.75 | 10% | 718.318 |
| 3bch | +709.10 | — | +699.61 | −0.05 | +699.56 | 10% | 661.43 | ||
| 4zdr | −4.66 | 385.21 | −6.46 | +0.07 | −6.39 | 10% | 621.389 | ||
| L4 | 10.96 | 4c3p | −7.28 | 4.62 | −8.57 | −0.03 | −8.60 | 20% | 929.747 |
| 3bch | +552.25 | — | +549.59 | −0.03 | +549.56 | 30% | 710.605 | ||
| 4zdr | −4.67 | 376.04 | −6.13 | −0.19 | −6.32 | 20% | 595.541 | ||
| L5 | 10.95 | 4c3p | −8.41 | 683.74 | −9.81 | −0.00 | −9.81 | 20% | 925.161 |
| 3bch | +663.87 | — | +661.94 | +0.01 | +661.95 | 10% | 703.598 | ||
| 4zdr | −4.84 | 284.49 | −6.39 | +0.04 | −6.35 | 10% | 690.838 |