Discovery of the targets and lead compounds of traditional Chinese medicine based on the molecular trajectory of diabetes evolution
10.16438/j.0513-4870.2024-0526
- VernacularTitle:基于疾病演变分子轨迹发现中药作用靶标及先导化合物思路探讨
- Author:
Yu ZHANG
1
;
Jiang-lan LONG
1
;
Ai-ting WANG
1
;
Hao LÜ
2
;
Ke-jun DENG
2
;
Hao LIN
2
;
Dan YAN
1
Author Information
1. Beijing Institute of Clinical Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
2. School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu 610054, China
- Publication Type:Research Article
- Keywords:
related to clinical efficacy;
molecular trajectory of diabetes evolution;
target;
lead compound;
Yuquan Pill
- From:
Acta Pharmaceutica Sinica
2024;59(8):2199-2204
- CountryChina
- Language:Chinese
-
Abstract:
Exploring the action targets (groups) of traditional Chinese medicine (TCM) is an important proposition to promote the innovation and development of TCM, but it has attracted a lot of attention as to whether it is related to the efficacy or the disease. Our team found that the metabolomic signature molecules in the development of diabetes mellitus (DM) were significantly associated with the clinical efficacy of Yuquan Pill through a large clinical sample study. Taking this as a clue, our team intends to expand the information on the omics features of DM development, and discover the key targets (groups) and their lead compounds for the hypoglycemic effect of Yuquan Pill. The project includes: ① Based on the retrospective clinical trials, using omics technology integrated with generative artificial intelligence, mining the characteristic information of proteome and microbiome, forming driving factors together with metabolome characteristic molecules, and characterizing the molecular trajectories of diabetes evolution and their interference by Yuquan Pill; ② Taking the evolving molecular trajectories as a link and pointer, using anthropomorphic modeling and molecular biology techniques such as chemical proteomics to discover the key targets (groups) of Yuquan Pill's hypoglycemic effect, with the prospective clinical samples for validation; ③ Evaluate the overall response of key targets (groups) using graph neural network technology, and search for drug-derived/endogenous lead compounds with proven clinical pathologies and clear mechanisms of action, so as to provide a new paradigm and technology for the discovery of complex active ingredient targets (groups) of TCM that are related to their clinical efficacy, as well as for the discovery of innovative medicines.
