Identification and molecular docking of xanthine oxidase and α‐glucosidase inhibitors in Opuntia ficus‐indica fruit

• Published in: Journal of food science 2024-07, Vol.89 (7), p.4192-4204
• Main Authors: Wang, Huixian, Zhou, Xiaolu, Liu, Yixuan, Xie, Wenxuan, Yang, Derui, Huo, Dongxue, Guo, Quan, Wang, Ruimin
• Format: Article
• Language: English
• Subjects: alpha-Glucosidases - chemistry; alpha-Glucosidases - metabolism; antioxidant activity; Antioxidants - pharmacology; Binding sites; Bioactive compounds; Biological activity; bio‐affinity ultrafiltration; Chlorogenic acid; Enzyme inhibitors; Enzyme Inhibitors - chemistry; Enzyme Inhibitors - pharmacology; Enzymes; Flavanones - pharmacology; food science; Fruit - chemistry; Fruits; Glucosidase; Glycoside Hydrolase Inhibitors - pharmacology; human health; Hyperglycemia; Hyperuricemia; Inhibitors; mechanism of action; Molecular docking; Molecular Docking Simulation; Naringenin; Opuntia - chemistry; Opuntia ficus-indica; Opuntia ficus‐indica fruit; Phenolic compounds; Phenols; Phenols - chemistry; Phenols - pharmacology; Plant Extracts - chemistry; Plant Extracts - pharmacology; Tandem Mass Spectrometry - methods; taxifolin; Ultrafiltration; Xanthine oxidase; Xanthine Oxidase - antagonists & inhibitors; α‐glucosidase
• ISSN: 0022-1147; 1750-3841; 1750-3841
• DOI: 10.1111/1750-3841.17144

Opuntia ficus‐indica fruit (OFI) is rich in bioactive compounds, which can promote human health. In this work, the purified OFI extract was prepared from OFI and its bioactivities were investigated. Xanthine oxidase (XOD) and α‐glucosidase (α‐Glu) inhibitors of the purified OFI extract were screened and identified by bio‐affinity ultrafiltration combined with UPLC‐QTRAP‐MS/MS technology. The inhibitory effect of these inhibitors on enzymes were verified, and the potential mechanism of action and binding sites of inhibitors with enzymes were revealed based on molecular docking. The results showed that the total phenolic content of the purified OFI extract was 355.03 mg GAE/g DW, which had excellent antioxidant activity. Additionally, the extract had a certain inhibitory effect on XOD (IC50 = 199.00 ± 0.14 µg/mL) and α‐Glu (IC50 = 159.67 ± 0.01 µg/mL). Seven XOD inhibitors and eight α‐Glu inhibitors were identified. Furthermore, XOD and α‐Glu inhibition experiments in vitro confirmed that inhibitors such as chlorogenic acid, taxifolin, and naringenin had significant inhibitory effects on XOD and α‐Glu. The molecular docking results indicated that inhibitors could bind to the corresponding enzymes and had strong binding force. These findings demonstrate that OFI contains potential substances for the treatment of hyperuricemia and hyperglycemia.