State Key Laboratory of Proteomics, Beijing Proteome Research Center, National Center for Protein Sciences (Beijing), Beijing Institute of Lifeomics, Beijing 102206, China.
College of Traditional Chinese Medicine, Chengde Medical University, Chengde 067000, China.
J Chem Inf Model. 2023 Aug 14;63(15):4948-4959. doi: 10.1021/acs.jcim.3c00365. Epub 2023 Jul 24.
Traditional Chinese medicine (TCM) not only maintains the health of Asian people but also provides a great resource of active natural products for modern drug development. Herein, we developed a Database of Constituents Absorbed into the Blood and Metabolites of TCM (DCABM-TCM), the first database systematically collecting blood constituents of TCM prescriptions and herbs, including prototypes and metabolites experimentally detected in the blood, together with the corresponding detailed detection conditions through manual literature mining. The DCABM-TCM has collected 1816 blood constituents with chemical structures of 192 prescriptions and 194 herbs and integrated their related annotations, including physicochemical, absorption, distribution, metabolism, excretion, and toxicity properties, and associated targets, pathways, and diseases. Furthermore, the DCABM-TCM supported two blood constituent-based analysis functions, the network pharmacology analysis for TCM molecular mechanism elucidation, and the target/pathway/disease-based screening of candidate blood constituents, herbs, or prescriptions for TCM-based drug discovery. The DCABM-TCM is freely accessible at http://bionet.ncpsb.org.cn/dcabm-tcm/. The DCABM-TCM will contribute to the elucidation of effective constituents and molecular mechanism of TCMs and the discovery of TCM-derived drug-like compounds that are both bioactive and bioavailable.
中医药不仅维护了亚洲人民的健康,而且为现代药物开发提供了大量有活力的天然产物资源。在此,我们开发了一个中药入血成分和代谢物数据库(DCABM-TCM),这是第一个系统收集中药方剂和草药入血成分的数据库,包括通过实验在血液中检测到的原型和代谢物,以及通过人工文献挖掘获得的详细检测条件。DCABM-TCM 共收集了 1816 种化学成分的血中成分,涉及 192 个方剂和 194 种草药,并整合了它们相关的注释,包括理化性质、吸收、分布、代谢、排泄和毒性特性,以及相关的靶点、通路和疾病。此外,DCABM-TCM 支持两种基于血中成分的分析功能,即用于阐明中药分子机制的网络药理学分析,以及基于靶点/通路/疾病筛选中药候选血中成分、草药或方剂的功能,用于中药药物发现。DCABM-TCM 可在 http://bionet.ncpsb.org.cn/dcabm-tcm/ 免费获取。DCABM-TCM 将有助于阐明中药的有效成分和分子机制,发现既具有生物活性又具有生物利用度的中药类药物化合物。