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.
