1Pharmacy Department Faculty of Science and Technology, Ma Chung University, Malang, 65151, Indonesia
2Doctoral Student, Chemistry Department Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, 65145, Indonesia
3Chemistry Department Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, 65145, Indonesia
4Biology Department Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, 65145, Indonesia
*Corresponding Author E-mail: ro.llando@machung.ac.id
Online published on 3 March, 2023.
In our previous study, aurone compound were found in the n-butanol fraction of Sterculia quadrifida leaves. The aurone compound (compound 1) had high cytotoxic activity in cell lines with IC50 values of 4.05, 12.53, 15.38, and 25.91 μg/mL in 4T1, MCF7, MDA-MB-435, T47D, respectively. In this study, we performed the MMP-9 enzyme inhibition test with FRET assay, and to deepen the mechanism of action of the compounds use molecular docking and molecular dynamics. The results showed that compound 1 had the MMP-9 enzyme inhibition of 91.23% and IC50 48.27%. Furthermore, molecular docking and molecular dynamic simulation suggest compound 1 interacts firmly and stably at the enzyme catalytic site. In conclusion, this study can provide important information on the development of herbal medicines that are potentially cancer drugs.
Aurone, MMP-9 assay, Molecular docking, Molecular dynamic simulation, RMSD, RMSF
