UPLC-Q-Exactive Orbitrap-MS Analysis of Anchusa italica  Retz. Flowers: Molecular Docking, Dynamics Modeling, and Pharmacokinetics for Cardiovascular Disease

Abstract

This study builds on prior UPLC-Q-Exactive Orbit rap-MS analyses of Anchusa italica Retz. Flowers (Airfs) to explore their anti-cardiovascular mechanis·ms and key bioactive markers. UPLC-Q-Exactive Orbitrap-MS identified 30 major compounds, including polyphenols and flavonoids with strong antioxidant activity. The potential active ingredients were then screened using Lipinski's rule of five, and a network pharmacology method was employed to construct an 'active ingredient-target' network diagram, resulting in the identification of 28 core targets. GO and KEGG enrichment analyses were then used to reveal the potential mechanisms of these compounds in cardiovascular diseases. Molecular docking experiments demonstrated that 5-hydroxy-7-methoxy-3-(4-hydroxybenzylidene) chroman-4-one (HY-N8673) and caffeic acid exhibited strong binding affinity with epidermal growth factor receptor (EGFR) and SRC proteins. Molecular dynamics simulations further validated the binding stability of these compounds to the target proteins. Additionally, ADMET parameter predictions indicated that these compounds possess favorable pharmacokinetic properties and a low risk of toxicity. In conclusion, this study provides a scientific basis for the application of Airfs in the treatment of cardiovascular diseases.