Natural Flavonoids from Licorice as Potent Inhibitors of β-Glucuronidase Elucidated Through Computational Studies.

ABSTRACT: Gut bacterial β-glucuronidase is an important molecular target in several therapeutic applications. β-glucuronidase inhibitors can effectively alleviate gastrointestinal toxicity caused by certain drugs. Licorice, a traditional Chinese medicine, harmonizes various herbs and mitigates the toxicity of hundreds of herbs. In this study, a comprehensive computational strategy was employed to evaluate four licorice flavonoids (liquiritigenin, isoliquiritigenin, liquiritin, and isoliquiritin) as potential Escherichia coli β-glucuronidase (EcGUS) inhibitors. Density functional theory was used to determine their geometries, thermal parameters, dipole moments, polarizabilities, and molecular electrostatic potentials. The inhibitory mechanisms of these four flavonoids on EcGUS were investigate

SUBMITTER: Liu J 

PROVIDER: S-EPMC11945163 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature