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

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 ۱,۳-benzodioxole group that has biological properties. IC۵۰ values of aschantin for ovarian cell lines (ES-۲, NIH-OVCAR-۳, Hs۸۳۲.Tc, UACC-۱۵۹۸, TOV-۲۱G, UWB۱.۲۸۹) were ۴۳.۷۸± ۳.۰۶, ۵۴.۶۲ ± ۴.۱۷, ۵۷.۲۲± ۶.۱۳, ۳۵.۵۰ ± ۵.۶۵, ۲۸.۳۴ ± ۲.۵۳, and ۳۹.۴۲ ± ۴.۷۰ µM, respectively. For HMG-CoA reductase enzyme, IC۵۰ values of natural compound and standard were ۲۶.۰۸±۳.۳۸ and ۸۳.۷۷±۷.۶۰ 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-۲, NIH-OVCAR-۳, Hs۸۳۲.Tc, UACC-۱۵۹۸, TOV-۲۱G, and UWB۱.۲۸۹. The chemical interactions of Aschantin with several surface receptor proteins, such as CD۴۴, folate receptor, Formyl Peptide Receptor–Like ۱, EGFR, estrogen receptors, and M۲ 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.

کلیدواژه ها:

Aschantin ، HMG-COA reductase ، Molecular Docking ، molecular dynamics ، anti-ovarian