Abstract: Objective To predict the common molecular mechanisms underlying both therapeutic efficacy and toxicity of toxic herbs used for relieving cough and asthma, and to interpret the pharmacovigilance of Traditional Chinese Medicine (TCM) connotations of the representative herb CHELIDONII HERBA (BAIQUCAI) based on mechanistic insights. Methods Active components from 17 toxic herbs indicated for cough and asthma were collected, and network pharmacology was employed to identify common targets and signaling pathways associated with both anti-cough/anti-asthma effects and neuro-respiratory toxicity. Subsequently, data mining was conducted to extract 549 historical records and 419 prescriptions related to BAIQUCAI, enabling the reconstruction of traditional knowledge of toxicity identification, patterns of clinical applications, prevention strategies, and detoxification methods involving both traditional Chinese and Western medicines. Results A comprehensive “efficacy-toxicity” shared network was constructed, encompassing 117 bioactive compounds (e.g., quercetin) and 126 core targets, including PPARA, AKT1, and CASP3. Functional enrichment analyses via GO and KEGG revealed significant involvement in critical pathways such as neuroactive ligand-receptor interactions. The TCM pharmacovigilance framework for BAIQUCAI aligned well with the predicted molecular mechanisms, supporting a mechanistic interpretation of clinic usage. Conclusion By integrating TCM pharmacovigilance knowledge with modern systems-level mechanistic insights, the study offers a targeted approach to optimizing the safe and effective use toxic herbs.

Key words: Cough and Asthma Relief, CHELIDONII HERBA, Toxic Herbs, Efficacy-Toxicity Mechanism, Pharmacovigilance