Anti-Collagenase, Anti-Hyaluronidase, Anti-Elastase, and Anti Breast Cancer Potential of Hirsutenone as Natural Compound: In vitro Study, Molecular Docking and Dynamics Simulation Studies

Many natural medicines derived from Chinese herbs have been discovered recently to have anti-cancer potential both in vitro and in silico. In this work, Hyaluronidase molecule inhibited the enzymes collagenase, elastase, and hyaluronidase. The IC50 values of collagenase were 19.08 ± 2.24 µM, while this compound had excellent to good values of 6.27 ± 0.62 µM for hyaluronidase, and 11.72±1.04 µM for elastase, respectively. This chemical molecule may therefore be able to block enzymes and cancer cells. Moreover, it dramatically decreased the viability of breast cancer cells, even at low dosages. Additionally, the viability of breast cancer cells was significantly reduced at a 100 µM dosage of the natural chemical. The molecular docking investigation, MM/GBSA computation, and Molecular Dynamics (MD) simulation were used to evaluate the chemical activities of hirsutenone against hyaluronidase, collagenase, and elastase. This compound's anti-cancer properties were assessed against Hs 281.T, MDA-MB-468, MCF7, CAMA-1, SK-BR-3, and NMU breast cancer cells. The chemical activities of hirsutenone against some of the expressed surface receptor proteins (EGFR, progesterone receptor, CD47, folate receptor, estrogen receptor, and androgen receptor) were investigated using computational methods. The results illustrated how atoms can engage with one another. The substance established strong connections with the receptors and enzymes.