Therapeutic properties and enzyme inhibition potentials of some natural compounds on hyaluronidase, collagenase, and elastase with molecular docking studies

In this study, isobavachalcone and bavachalcone molecules obtained excellent to good inhibitory against hyaluronidase, collagenase, and elastase enzymes with IC₅₀ values of 16.65, 4.18, and 0.79 µM for isobavachalcone and 7.31, 19.38, and 10.56 µM for bavachalcone. The chemical activities of these compounds against hyaluronidase, collagenase enzyme, and elastase were evaluated utilizing the molecular modeling study. Molecular docking was used to investigate the chemical activities of isobavachalcone and bavachalcone against hyaluronidase, collagenase, and elastase. The compounds’ anti-cancer activities were tested against MDA-MB-468, Hs 281.T, AU565, CAMA-1, MCF7, NMU, SK-BR-3, and RBA cell lines. Molecular docking calculations were used to evaluate the chemical activities of isobavachalcone and bavachalcone against some of the expressed surface receptor proteins (folate receptor, EGFR, HER2, progesterone receptor, estrogen Receptor, CD47, androgen receptor, and CD44) in the mentioned cell lines. The findings revealed the most likely interactions and their properties at the atomic level. The docking values revealed that the molecules have a high affinity for enzymes. Furthermore, these molecules made direct contact with the receptors and enzymes. As a result, these chemical molecules may have the potential to inhibit cancer cells and enzymes. Furthermore, even at low doses, these compounds significantly reduced breast cancer cell viability. Furthermore, a 100 M dose of all molecules resulted in significant reductions in breast cancer cell viability.

Graphical abstract

Therapeutic Properties and Enzyme Inhibition Potentials of Some Natural Compounds on Hyaluronidase, Collagenase, and Elastase With Molecular Docking Studies.