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

Table 4

The interaction modes between the MMP2 catalytic cleft, the highest-ranked cinnamic acids, and oleandrin as a positive control inhibitor.

Ligand name	Hydrogen bonds (distance Å)	Hydrophobic interactions (distance Å)
Cynarin (before MD)	Gly162 (3.60); Asp161 (3.11)	Ile222 (5.28); Tyr223 (5.08)
Cynarin (after MD)	Asp161 (3.59)	NA
Rosmarinic acid	Leu218 (3.62); Thr227 (3.54,3.68); Pro215 (4.69); Leu197 (3.94, 4.50)	His201 (5.98)
Chlorogenic acid	Thr227 (2.73, 3.21, 4.07); Leu218 (4.26, 3.39)	NA
Caffeic acid 3-glucoside	Thr229 (3.87); Thr227 (4.59); Pro215 (4.80); Ala217 (3.56); Glu202 (4.56)	His201 (5.39); Val198 (5.03); Leu218 (5.90)
Caffeic acid phenethyl ester	Thr227 (3.62, 2.77, 4.02)	Val198 (3.65); His201 (3.77); Leu164 (6.11); Ala220 (4.45)
Phenethyl caffeate	Glu202 (4.66); Thr227 (4.75)	Ala220 (5.82); Val198 (4.35)
Cinnamyl caffeate	Glu202 (4.63); Thr223 (4.47)	Val198(4.07); Phe232 (5.76); Leu218 (4.37)
Benzyl caffeate	Glu202 (4.77); Thr227 (4.84)	Ala220 (6.08); Val198 (4.14)
Oleandrin (Ctrl+) (before MD)	Tyr223 (4.23)	Ile222 (5.07); Leu164 (4.01, 4.7); Leu163 (3.83, 4.93, 5.79); His211 (6.78); His201 (6.02); His205 (5.28)
Oleandrin (Ctrl+) (after MD)	Glu210 (3.8); Pro221 (4.35); Tyr223 (4.98)	His205 (6.15, 7.03); His201 (7.37); Tyr193 (4.95); Tyr223 (5.88)

MMP2, matrix metalloproteinase-2; Ctrl, control.