Therapeutic Potential of Aschantin as a Natural Compound: Anti-Ovarian Cancer and Anti-HMG-CoA Reductase Potentials with Calculations Study

Abstract

Numerous natural medicines derived from Chinese herbs have been discovered in recent years to have anti-cancer potential both in vitro and in silico. These chemicals have been shown to restrict angiogenesis, limit proliferation, induce apoptosis, delay metastasis, and improve chemotherapy. Flos Magnoliae is the source of aschantin, a tetrahydrofurofuran lignan containing a 1,3-benzodioxole group that has biological properties. IC50 values of aschantin for ovarian cell lines (ES-2, NIH-OVCAR-3, Hs832.Tc, UACC-1598, TOV-21G, UWB1.289) were 43.78± 3.06, 54.62 ± 4.17, 57.22± 6.13, 35.50 ± 5.65, 28.34 ± 2.53, and 39.42 ± 4.70 µM, respectively. For HMG-CoA reductase enzyme, IC50 values of natural compound and standard were 26.08±3.38 and 83.77±7.60 µM. The biological effects of Aschantin on HMG-CoA reductase were evaluated through a series of methodologies, including molecular modeling studies, MM/GBSA calculations, and Molecular Dynamics (MD) simulations. Additionally, the anti-cancer properties of this molecule were tested against various ovarian cancer cell lines, specifically ES-2, NIH-OVCAR-3, Hs832.Tc, UACC-1598, TOV-21G, and UWB1.289. The chemical interactions of Aschantin with several surface receptor proteins, such as CD44, folate receptor, Formyl Peptide Receptor–Like 1, EGFR, estrogen receptors, and M2 muscarinic receptor, were explored using computational techniques. The findings revealed significant interactions at the atomic level, indicating that the compound established strong connections with both the enzymes and receptors. Aschantin demonstrates the potential to inhibit the activity of this enzyme and suppress the growth of cancerous cells.