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Poster Presentations
Day 2, June 23（Mon.）
Room P (Maesato East, Foyer, Ocean Wing)
- 2P-PM-47
Advancing Herbal Medicine Evaluation Through Pharmacokinetic-Driven Bioinformatics Strategies
(Hanyang Univ.)
oJeong In Seo, Hye Hyun Yoo
Herbal medicines have significant therapeutic potential, but their chemical complexity and biotransformation after oral administration complicate pharmaco-toxicological assessments. This study presents a pharmacokinetic-informed bioinformatics approach using </I>Cudrania tricuspidata</I> leaf extract (CLE) as a model, integrating molecular networking (MN), network pharmacology (NP), and molecular docking (MD). MN identified key bioavailable compounds, quercetin-3-glucuronide (Q3G), kaempferol-3-glucuronide (K3G), and kaempferol, in plasma post-oral administration. Pharmacokinetic investigation uncovered the mechanisms behind altered chemical profiles by analyzing absorption patterns and susceptibility to gut microbial metabolism, with Q3G, K3G, and kaempferol maintaining adequate levels in systemic circulation. NP analysis identified their interactions with 112 biological targets, while MD confirmed binding to TNF, EGFR, and ESR1. In silico toxicity assessments suggested a low risk of severe toxicity for Q3G and K3G. This proposed workflow can be broadly applied to various medicinal herbs, facilitating their development into herbal medicines.