Exploring Cinnamic Acids as Potent Antimetastatic Agents for Cancer Therapy: Molecular Docking and Dynamic Simulation against MMP2

Table 1

The Ki values and Gibbs free energies were determined for the interactions between gelatinase A, 19 cinnamic acids, and oleandrin, which served as the control inhibitor.

PubChem ID	Cinnamic acids	(kcal/mol)	Inhibition constant	Chemical structure
6124212	Cynarin	−15.19	7.29 pM
5281792	Rosmarinic acid	−13.56	115.25 pM
1794427	Chlorogenic acid	−12.81	409.21 pM
5281759	Caffeic acid 3-glucoside	−10.93	9.76 nM
5281787	Caffeic acid phenethyl ester (phenethyl caffeate)	−10.54	18.79 nM
11380911	Cinnamyl caffeate	−10.46	21.39 nM
5919576	Benzyl caffeate	−10.28	29.34 nM
160355	Roscovitine	−9.81	64.56 nM
5472440	Artepillin C	−8.45	638.97 nM
689043	Caffeic acid	−7.98	1.41 uM
637540	o-Coumaric acid	−7.94	1.52 uM
637775	Sinapinic acid	−7.79	1.95 uM
689075	Methyl caffeate	−7.74	2.12 uM
445858	Ferulic acid	−7.31	4.35 uM
637542	p-Coumaric acid	−6.88	9.04 uM
6440361	Drupanin	−6.68	12.76 uM
444539	trans-Cinnamic acid	−6.17	30.23 uM
5372945	N-p-coumaroyltyramine	−5.76	59.68 uM
819020	2-Methylcinnamic acid	−5.49	94.99 uM
11541511	Oleandrin (Ctrl+)	−8.8	354.37 nM

Ki, inhibition constant; Ctrl, control.