Research Article
Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
Table 3
Molecular docking results between BINs (unit: kcal/mol).
| | Lamarckian GA | Genetic algorithm | Simulated annealing | Local search |
| | Binding energy | -3.20 | -2.51 | -1.51 | -2.63 | | Intermol energy | -5.29 | -4.6 | -3.6 | -4.72 | | Vdw | -5.23 | -4.37 | -3.59 | -4.62 | | Electrostatic energy | -0.07 | -0.22 | 0.00 | -0.1 | | Ligand efficiency | -0.13 | -0.1 | -0.06 | -0.11 | | Inhibit constant | 4.48 | 14.52 | 78.53 | 11.71 | | Total internal | -1.54 | -1.54 | -0.75 | -0.83 | | Torsional energy | 2.09 | 2.09 | 2.09 | 2.09 | | Unbound energy | -1.54 | -1.54 | -0.75 | -0.83 | | H-bond | 2 | 1 | 0 | 0 |
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