Screening of compounds in ginseng that activate CYP19A1 enzyme promoters for the treatment of postmenopausal osteoporosis using molecular docking and affinity ultrafiltration technology

The primary etiology of postmenopausal osteoporosis is estrogen deficiency. The enzyme aromatase (CYP19A1) serves as the key rate-limiting enzyme in the conversion of androgens to estrogens. In this study, ginseng was selected as the subject of investigation. The study identified that the 50 % ethanol extract of ginseng exhibited the most potent activity in the determination of CYP19A1 enzyme activity. This extract was subsequently analyzed using UHPLC-QE Orbitrap-MS in conjunction with mass spectrometry molecular network technology. To identify the active components effective against postmenopausal osteoporosis, enzyme ultrafiltration affinity, molecular docking, and kinetic simulation techniques were employed. Cross-analysis of binding energy and affinity rate results revealed that ginsenoside Re and ginsenoside Rf possessed the highest absolute binding energy and affinity values, establishing them as the most effective active components. The mechanisms involving ALP, OPG, apoptosis, and qPCR were validated in vitro to confirm the anti-PMOP effects of these active ingredients. This study offers an efficient and rapid method for screening natural products to identify active components for the treatment of postmenopausal osteoporosis.