Research Article
Exploring Cinnamic Acids as Potent Antimetastatic Agents for Cancer Therapy: Molecular Docking and Dynamic Simulation against MMP2
Table 2
Different energies between top-ranked cinnamic acids, oleandrin, and MMP2 catalytic cleft.
| Top-ranked cinnamic acids | Final intermolecular energy (kcal/mol) | Final total internal energy (kcal/mol) | Torsional free energy (kcal/mol) | Unbound system’s energy (kcal/mol) | Estimated free energy of binding (kcal/mol) |
| Cynarin | −4.56 | −18.97 | 6.26 | −2.07 | −15.19 | Rosmarinic | −10.83 | −8.21 | 4.47 | −1.01 | −13.56 | Chlorogenic acid | −8.56 | −9.93 | 4.18 | −1.51 | −12.81 | Caffeic acid 3-glucoside | −10.78 | −5.22 | 3.88 | −1.19 | −10.93 | Caffeic acid phenethyl ester | −11.81 | −2.17 | 2.98 | −0.45 | −10.54 | Phenethyl caffeate | −11.12 | −2.29 | 2.39 | −0.53 | −10.49 | Cinnamyl caffeate | −11.57 | −1.8 | 2.39 | −0.51 | −10.46 | Benzyl caffeate | −10.48 | −1.9 | 1.49 | −0.62 | −10.28 | Oleandrin (Ctrl+) | −9.76 | −2.95 | 2.39 | −1.53 | −8.8 |
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MMP2, matrix metalloproteinase-2.
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