In-vitro and In-silico Studies of a Phenylpropanoid Compound Isolated from Sterculia quadrifida Seeds and Its Inhibitory Effect on Matrix Metalloproteinase-9

Previous investigation discovered a phenylpropanoid compound called (2E,4E)-1,5-diphenylpenta-2,4-dien-1-one in the chloroform fraction of Sterculia quadrifida seeds. This compound exhibited notable cytotoxic effects, displaying IC50 values of 2.29, 9.93, 18.09, and 12.12 μg/mL in 4T1, MCF-7, MDA-MB-435, and T47D breast cancer cell lines respectively. In our current study, we performed an MMP-9 enzyme inhibition test using the fluorescence resonance energy transfer (FRET) assay and utilized molecular docking and molecular dynamics simulations to explore the compound's mechanism of action. The results revealed that (2E,4E)-1,5-diphenylpenta-2,4-dien-1-one effectively inhibited the MMP-9 enzyme, achieving a level of 95.78% inhibition with an IC50 value of 34.78 μg/mL. Furthermore, the molecular docking and dynamics simulations indicated robust and stable interactions between (2E,4E)-1,5-diphenylpenta-2,4-dien-1-one and the enzyme's catalytic site. In summary, this study offers significant insights into the development of herbal medicines with promising potential as anti-cancer drugs.