Exploring the Molecular Mechanism of the Antioxidant Activity of Medicine and Food Homology Licorice Flavonoids Based on Pharmacophore Theory and Quantum Calculations

Abstract

Licorice flavonoids are a kind of flavonoids extracted from the root of licorice, which have good antioxidant activity and are widely used in the food industry. In the early research of the research group, it has been found that the antioxidant activity of licorice flavonoids can be altered by solvent mediation. However, the molecular mechanism underlying the antioxidant properties of licorice flavonoids is still not fully understood. Therefore, this study aims to explore the molecular mechanism underlying the antioxidant activity of licorice flavonoids based on the principles of pharmacophore theory and quantum computing. Firstly, network pharmacology will be employed to study the antioxidant properties of licorice flavonoids. The major active components and key structural features responsible for the antioxidant activity in licorice flavonoids will be screened using pharmacophore theory and further validated through molecular docking. Lastly, quantum computing will be utilized to uncover the potential mechanism underlying their antioxidant activity. Pharmacophore studies have shown that licochalcone B, retrochalcone, isoliquiritin, and isoliquiritigenin exhibit low predicted IC50 values, indicating that these compounds are key components of licorice flavonoids in the antioxidant process. Molecular electrostatic potential (MEP) and frontier molecular orbital studies have shown that licochalcone B, retrochalcone, isoliquiritin, and isoliquiritigenin all exhibit certain chemical reactivity. Quantum computing studies have found that the para-phenol hydroxyl group on the core structure of licochalcone B, isoliquiritigenin, retrochalcone, and isoliquiritin is a crucial functional group for the antioxidant activity of flavonoid compounds. In general, this study successfully elucidated the mode of action of licorice flavonoids in the antioxidant process, providing some guidance for the synthesis of new antioxidant compounds.

Recent progress of cotton fabric based on bio‐inspired modification for oil/water separation

“…20 This is all due to the ortho phenolic hydroxyl group contained in the protein. 21 In order to reduce the cost of extraction and synthetic method to make it suitable for large-scale industrial application, dopamine (DA) with the same functional group was found, which was combined with the polymer to realize the function of the material. 22 This provides a possible way to prepare and improve the friction and washing resistance of oil/water separation fabrics, and also lays a certain foundation for the research development and practical application of oil/water separation fabrics.…”

“…As we all know, mussels that exist in the ocean can adhere firmly to rocks and the bottom of the ship by virtue of their secreted foot silk protein, and can form good bonds even in harsh marine environments 20 . This is all due to the ortho phenolic hydroxyl group contained in the protein 21 . In order to reduce the cost of extraction and synthetic method to make it suitable for large‐scale industrial application, dopamine (DA) with the same functional group was found, which was combined with the polymer to realize the function of the material 22 .…”