Research Article
Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
Table 2
Molecular docking results between DOXs (unit: kcal/mol).
| | Lamarckian GA | Genetic algorithm | Simulated annealing | Local search |
| | Binding energy | -3.64 | -2.56 | -1.11 | -2.81 | | Intermol energy | -6.93 | -5.84 | -4.39 | -6.09 | | Vdw | -6.51 | -5.59 | -4.34 | -5.70 | | Electrostatic energy | -0.41 | -0.25 | -0.05 | -0.39 | | Ligand efficiency | -0.09 | -0.07 | -0.03 | -0.07 | | Inhibit constant | 2.13 | 13.31 | 152.69 | 8.75 | | Total internal | -6.22 | -5.74 | -3.63 | -4.20 | | Torsional energy | 3.28 | 3.28 | 3.28 | 3.28 | | Unbound energy | -6.22 | -5.74 | -3.63 | -4.20 | | H-bond | 1 | 1 | 1 | 1 |
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