Objective  Based on the theoretical framework of quality marker (Q-Marker) of traditional Chinese medicine (TCM), to comprehensively identify the key Q-Marker in Xiaoding ointment.

Methods  The main chemical ingredient groups in Xiaoding ointment were determined by integrating literature data and relevant chemical ingredient databases such as HERB, TCMSP, and ETCM. For the effectiveness dimension, a network pharmacology approach was employed to construct a multi-dimensional interaction network ("chemical ingredients–disease–target–pathway") to elucidate the multi-ingredient synergistic, multi-target regulatory, and multi-pathway integrated mechanisms of Xiaoding ointment. In the dimension of transmission and traceability, compounds with potential transdermal permeability were screened based on in vitro release studies and dermal absorption-related literature. For the specificity dimension, characteristic ingredients of each medicinal herb in the compound formula were selected, followed by compound attribution analysis considering the compatibility environment of the multi-herb system. According to the Chinese Pharmacopoeia (2025 edition) and relevant literature, measurable components of each medicinal herb were obtained.

Results  The comprehensive regression areas of chrysophanol, epicatechin, catechin, rhein, aloe-emodin, emodin, physcion, chrysophanol 8-O-beta-D-glucoside, chrysophanol 1-O-beta-D-glucoside and physcion 8-O-beta-D-glucopyranoside were relatively high. These substances could be regarded as potential Q-Marker in Xiaoding ointment. Molecular docking verification indicated that they all exhibited strong binding affinity with the core targets related to the main functions and indications of Xiaoding ointment.

Conclusion  The findings of this research provide a valuable reference for the overall quality control and clinical application of Xiaoding ointment.

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