Journal
FOOD & FUNCTION
Volume 13, Issue 24, Pages 12674-12685Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2fo01315k
Keywords
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Funding
- National Natural Science Foundation of China
- [31571930]
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This study focuses on the prediction and discovery of natural food-derived compounds with anti-anxiety effects using QSAR models and molecular docking. Three compounds, including quercetin, lithocholic acid, and ferulic acid, were found to alleviate anxiety by inhibiting the GABA-T enzyme.
With the acceleration of the pace of life, people may face all kinds of pressure, and anxiety has become a common mental issue that is seriously affecting human life. Safe and effective food-derived compounds may be used as anti-anxiety compounds. In this study, anti-anxiety compounds were collected and curated for database construction. Quantitative structure-activity relationship (QSAR) models were developed using a combination of various machine-learning approaches and chemical descriptors to predict natural compounds in food with anti-anxiety effects. High-throughput molecular docking was used to screen out compounds that could function as anti-anxiety molecules by inhibiting gamma-aminobutyrate transaminase (GABA-T) enzyme, and 7 compounds were screened for in vitro activity verification. Pharmacokinetic analysis revealed three compounds (quercetin, lithocholic acid, and ferulic acid) that met Lipinski's Rule of Five and inhibited the GABA-T enzyme to alleviate anxiety in vitro. The established QSAR model combined with molecular docking and molecular dynamics was proved by the synthesis and discovery of novel food-derived anti-anxiety compounds.
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