Research Article
Construction of a Novel Doxorubicin Nanomedicine Using Bindarit as a Carrier: A Multiscale Computer Simulation-Assisted Design-Based Study
Table 1
Molecular docking results between DOX and BIN (unit: kcal/mol).
| | Lamarckian GA | Genetic algorithm | Simulated annealing | Local search |
| | Binding energy | -5.94 | -3.97 | -3.05 | -4.22 | | Intermol energy | -8.03 | -6.06 | -5.14 | -6.31 | | Vdw | -6.08 | -4.57 | -4.58 | -4.64 | | Electrostatic energy | -1.95 | -1.49 | -0.56 | -1.67 | | Ligand efficiency | -0.25 | -0.17 | -0.13 | -0.18 | | Inhibit constant | 44.47 | 1.22 | 5.84 | 810.18 | | Total internal | 1.21 | 1.26 | -0.83 | -1.42 | | Torsional energy | 2.09 | 2.09 | 2.09 | 2.09 | | Unbound energy | 1.21 | 1.26 | -0.83 | -1.42 | | H-bond | 1 | 2 | 1 | 1 |
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