Moupinamide, Diuvaretin, and Conocarpan as Natural Compounds: Anti-Ovarian and Anti‐Enzymatic Appraisals

One of the deadliest gynecological malignancies and the primary cause of cancer-related mortality for women globally is ovarian cancer. Many natural medicines derived from Chinese herbs have been discovered in recent years to have anti-cancer properties both in vitro and in silico. These products have been shown to restrict angiogenesis, limit proliferation, induce apoptosis, delay metastasis, and improve chemotherapy.  IC۵۰ values of diuvaretin as the best anti-cancer in this study for ovarian cell lines (NIH-OVCAR-۳, UACC-۱۵۹۸, UWB۱.۲۸۹, ES-۲, TOV-۲۱G) were ۰.۹۱ ± ۰.۰۸, ۱.۲۶ ± ۰.۰۵, ۲.۶۳ ± ۰.۰۸, ۰.۹۴ ± ۰.۰۷, ۰.۲۸ ± ۰.۰۳ µM, respectively. For collagenase enzyme, IC۵۰ values of natural compounds (Moupinamide, diuvaretin, and conocarpan) and standard were ۱۸.۲۴±۲.۴۷, ۷.۵۰ ± ۰.۶۸, and ۳۰.۹۴ ± ۵.۱۱ µM, respectively. Moupinamide, diuvaretin, and conocarpan interactions with collagenase and elastase were assessed through various methodologies, including molecular docking analyses, MM/GBSA calculations, and Molecular Dynamics (MD) simulations. Furthermore, the anti-cancer efficacy of these compounds was evaluated against a range of ovarian cancer cell lines, namely ES-۲, NIH-OVCAR-۳, TOV-۲۱G, UACC-۱۵۹۸, and UWB۱.۲۸۹. The study also investigated the chemical interactions of moupinamide, diuvaretin, and conocarpan with several surface receptor proteins, including the EGFR, Formyl Peptide Receptor–Like ۱, CD۴۴, folate receptor, M۲ muscarinic receptor, and estrogen receptors, utilizing computational methods. The findings indicated notable atomic interactions, highlighting that these compounds established robust associations with the targeted enzymes and receptors. As a result, moupinamide, diuvaretin, and conocarpan can inhibit these enzymes' activity and hinder the proliferation of cancerous cells.

کلیدواژه ها:

natural compounds ، COLLAGENASE ، elastase ، anti-ovarian ، molecular dynamics