Research Article
Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products
Table 5
Docking energy values (k cal/mol) for two best tautomers complexed with variable protein receptors.
| Ligands | pK1–pK2 | Receptor | Estimated free energy of binding | Estimated inhibition constant (Ki) (µM) | vdW + bond + desolve energy | Electrostatic energy | Total intercooled energy | Frequency | Interaction surface |
| Compound 12a | 10.33–0.97 | 1ukc | −6.55 | 15.80 | −6.22 | −0.07 | −6.29 | 20% | 585.749 | 1ydo | −5.81 | 55.13 | −5.52 | +0.01 | −5.50 | 10% | 569.54 | 5o22 | −4.67 | 375.04 | −4.54 | −0.17 | −4.71 | 10% | 487.392 | 1thg | −4.72 | 346.39 | −4.15 | −0.09 | −4.24 | 40% | 473.189 | 3gdz | −5.35 | 119.29 | −5.07 | −0.15 | −5.22 | 10% | 581.063 | 2w7q | −7.92 | 1.56 | −7.58 | −0.03 | −7.61 | 30% | 723.71 | 1af7 | −6.89 | 8.84 | −7.97 | −0.26 | −8.24 | 30% | 796.368 | 1bqb | −5.06 | 196.91 | −5.72 | +0.08 | −5.64 | 50% | 681.073 | 3kp3 | −5.32 | 126.03 | −5.25 | +0.10 | −5.15 | 30% | 585.688 | 2esr | −6.76 | 11.05 | −6.71 | −0.05 | −6.76 | 40% | 585.867 | Compound 21a | 1ukc | −4.70 | 359.18 | −6.01 | −0.07 | −6.08 | 10% | 639.464 | 1ydo | −5.54 | 87.07 | −6.65 | −0.14 | −6.79 | 20% | 558.58 | 5o22 | −4.41 | 585.48 | −5.73 | −0.03 | −5.76 | 10% | 520.673 | 1thg | −4.73 | 342.60 | −6.00 | −0.04 | −6.04 | 20% | 542.067 |
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