A mathematical multiple-dimensional strategy for Q-markers identification based on "five principles": Tianshu Capsule...

Area of Science:

• Pharmacognosy
• Computational Chemistry
• Analytical Chemistry

Background:

• Quality control in Traditional Chinese medicine (TCM) is complex due to diverse chemical profiles.
• The concept of quality markers (Q-markers) is crucial for ensuring TCM efficacy and safety.
• Ideal Q-markers must meet five principles: pharmacological effectiveness, specificity, transferability, measurability, and compatibility.

Purpose of the Study:

• To develop a mathematical multi-dimensional "spider-web" strategy for identifying TCM quality markers.
• To establish Q-markers for Tianshu capsule (TSC), a TCM used for migraine treatment, adhering to the "five principles".

Main Methods:

• High-Performance Liquid Chromatography (HPLC) fingerprints were used to screen Q-marker candidates.
• Quantitative analysis (HPLC-UV) and transferability studies (HPLC-Q-TOF/MS) assessed measurability and traceability.
• Network pharmacology and *in vivo* analgesia tests evaluated anti-migraine efficacy; molecular docking explored herb-drug interactions.
• A multi-dimensional "spider-web" model was developed, calculating regression area (RA) and coefficient variation (CV) for normalized data.

Main Results:

• Ten compounds, including gastrodin, parishin E, and ferulic acid, were identified as Q-marker candidates.
• Gastrodin, senkyunolide I, and senkyunolide A demonstrated higher RA and lower CV, indicating suitability as Q-markers.
• The "spider-web" model effectively evaluated candidates based on the "five principles".

Conclusions:

• The multi-dimensional "spider-web" strategy provides a practical approach for identifying Q-markers in compounded TCM prescriptions.
• Gastrodin, senkyunolide I, and senkyunolide A are validated as reliable Q-markers for Tianshu capsule quality control.
• This methodology can be applied to discover Q-markers for other complex TCM formulations.