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

MMP2, matrix metalloproteinase-2.