Screening Antioxidant Components in Yiwei Decoction Using Spectrum-Effect Relationship and Network Pharmacology

Area of Science:

• Integrative Medicine and Pharmacology
• Traditional Chinese Medicine (TCM) Chemical Analysis
• Computational Biology and Network Pharmacology

Background:

• Yiwei decoction (YWD) is a traditional herbal formula known for nourishing stomach yin.
• Understanding the active components and mechanisms of YWD for antioxidant activity is crucial for its therapeutic application.
• Oxidative stress is implicated in various diseases, necessitating the exploration of natural compounds for management.

Purpose of the Study:

• To identify the effective components of YWD responsible for its antioxidant activity using spectral-effect relationship analysis.
• To elucidate the potential molecular mechanisms underlying YWD's antioxidant effects through network pharmacology.
• To validate the interactions between identified active components and therapeutic targets via molecular docking and dynamics simulations.

Main Methods:

• Ultra-performance liquid chromatography with a photodiode array detector (UPLC-PDA) for chromatographic fingerprinting of YWD.
• In vitro antioxidant assays (DPPH radical scavenging and T-AOC) to measure antioxidant capacity.
• Grey relational analysis (GRA) and orthogonal projections to latent structures (OPLS) for spectrum-effect relationship analysis.
• Network pharmacology to predict targets and pathways, followed by molecular docking and dynamics simulations.

Main Results:

• Spectrum-effect relationship analysis identified verbascoside, psoralen, and vitexin as key active components contributing to YWD's antioxidant capacity.
• Network pharmacology identified 83 shared target genes, with AKT1, HSP90AA1, SRC, CASP3, and MTOR highlighted as core targets for antioxidant therapy.
• Molecular docking and dynamics simulations confirmed favorable binding affinities between the identified active compounds and core therapeutic targets.

Conclusions:

• This study successfully identified key active components and elucidated potential mechanisms of YWD in combating oxidative stress.
• The findings provide a scientific basis for the application of YWD in treating antioxidant-related diseases and offer insights for drug screening.
• Verbascoside, psoralen, and vitexin are promising candidates for further investigation as therapeutic agents against oxidative stress.