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Research approach for discovering active molecules in classic traditional Chinese medicine formulas based on the "originating from clinic-returning to clinic" strategy
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Ying ZHANG1, Zhen-zhen LIU2, Ai-ting WANG1, Jiang-lan LONG2, Hao LÜ3, Ke-jun DENG3, *, Hao LIN3, *, Dan YAN1, 2, *
Acta Pharmaceutica Sinica | 2026, 61(1) : 157 - 162
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Acta Pharmaceutica Sinica | 2026, 61(1): 157-162
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Research approach for discovering active molecules in classic traditional Chinese medicine formulas based on the "originating from clinic-returning to clinic" strategy
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Ying ZHANG1, Zhen-zhen LIU2, Ai-ting WANG1, Jiang-lan LONG2, Hao LÜ3, Ke-jun DENG3, *, Hao LIN3, *, Dan YAN1, 2, *
Affiliations
  • 1Department of Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
  • 2Beijing Institute of Clinical Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
  • 3School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu 610054, China
Published: 2026-01-12 doi: 10.16438/j.0513-4870.2025-1370
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Analyzing the molecular mechanisms of classic traditional Chinese medicine (TCM) formulas is essential for interpreting TCM principles through modern scientific frameworks, and serves as a cornerstone for establishing dominant disease categories of TCM. However, the lack of correlation with disease progression characteristics and clinical efficacy has become a scientific issue in this field that requires urgent resolution. To address this issue, this paper employs the classic formulas "Yuquan Pill" and "Xiaoke Prescription" for the treatment of "Xiaoke", a dominant disease in TCM, as a demonstration. Adhering to an "originating from clinic-returning to clinic" strategy, omics integrated with generative artificial intelligence is employed to identify active molecules and their biological associations in the formula, thereby uncovering integrated feature PANEL of disease progression and outcomes. This approach bridges the "clinical-basic" gap, enabling the characterization of emergent pharmacodynamic features that arise from metabolic network oscillations and chaotic dynamics. It reveals the synergistic principles of active molecules and their biological mechanisms in classic formulas. Returning to clinical practice, the focus is on validating the active molecules and discovering novel multi-component formulas with superior efficacy to that of classical formulas. This approach establishes a new paradigm for clearly elucidating and comprehensively clarifying the complex active molecules in classic TCM formulas.

classic traditional Chinese medicine formulas  /  active molecule  /  originating from clinic  /  returning to clinic  /  disease progression characteristics
张颖, 刘真真, 王爱婷, 龙江兰, 吕昊, 邓科君, 林昊, 鄢丹. “源于临床-归于临床”策略发现经典名方作用分子的研究思路. 药学学报, 2026 , 61 (1) : 157 -162 . DOI: 10.16438/j.0513-4870.2025-1370
Ying ZHANG, Zhen-zhen LIU, Ai-ting WANG, Jiang-lan LONG, Hao LÜ, Ke-jun DENG, Hao LIN, Dan YAN. Research approach for discovering active molecules in classic traditional Chinese medicine formulas based on the "originating from clinic-returning to clinic" strategy[J]. Acta Pharmaceutica Sinica, 2026 , 61 (1) : 157 -162 . DOI: 10.16438/j.0513-4870.2025-1370
Year 2026 volume 61 Issue 1
211
105
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Article Info
doi: 10.16438/j.0513-4870.2025-1370
  • Receive Date:2025-11-19
  • Online Date:2026-09-21
  • Published:2026-01-12
Article Data
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History
  • Received:2025-11-19
  • Revised:2025-12-11
Affiliations
    1Department of Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
    2Beijing Institute of Clinical Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
    3School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu 610054, China
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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