title: An integrated chinmedomics strategy for discovery of effective constituents from traditional herbal medicine.
abstract: Traditional natural product discovery affords no information about compound structure or pharmacological activities until late in the discovery process, and leads to low probabilities of finding compounds with unique biological properties. By integrating serum pharmacochemistry-based screening with high-resolution metabolomics analysis, we have developed a new platform, termed chinmedomics which is capable of directly discovering the bioactive constituents. In this work, the focus is on ShenQiWan (SQW) treatment of ShenYangXu (SYX, kidney-yang deficiency syndrome) as a case study, as determined by chinmedomics. With serum pharmacochemistry, a total of 34 peaks were tentatively characterised in vivo, 24 of which were parent components and 10 metabolites were detected. The metabolic profiling and potential biomarkers of SYX were also investigated and 23 differential metabolites were found. 20 highly correlated components were screened by the plotting of correlation between marker metabolites and serum constituents and considered as the main active components of SQW. These compounds are imported into a database to predict the action targets: 14 importantly potential targets were found and related to aldosterone-regulated sodium reabsorption and adrenergic signaling pathways. Our study showed that integrated chinmedomics is a powerful strategy for discovery and screening of effective constituents from herbal medicines.
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Xijun
authors.initials: X
authors.lastname: Wang
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Aihua
authors.initials: A
authors.lastname: Zhang
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Xiaohang
authors.initials: X
authors.lastname: Zhou
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Liu
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Nan
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Guan
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Ling
authors.initials: L
authors.lastname: Kong
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Han
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Sun
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Laboratory of Metabolomics, Research Center of Chinmedomics, Department of Pharmaceutical Analysis, Heilongjiang University of Chinese Medicine, Heping Road 24, Harbin 150040, China.
authors.forename: Guangli
authors.initials: G
authors.lastname: Yan
mesh_terms: D000450:Aldosterone / Q000097:blood; D000818:Animals; D001688:Biological Products / Q000737:chemistry / Q000494:pharmacology*; D015415:Biomarkers / Q000097:blood; D002851:Chromatography, High Pressure Liquid; D004195:Disease Models, Animal; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D007668:Kidney / Q000187:drug effects / Q000378:metabolism / Q000473:pathology; D008055:Lipids / Q000097:blood; D008297:Male; D008516:Medicine, Chinese Traditional; D055432:Metabolomics; D008517:Phytotherapy / Q000379:methods*; D010946:Plants, Medicinal; D051381:Rats; D017208:Rats, Wistar; D016711:Yang Deficiency / Q000188:drug therapy* / Q000378:metabolism / Q000473:pathology
chemical_list: D001688:Biological Products; D015415:Biomarkers; D004365:Drugs, Chinese Herbal; D008055:Lipids; C484999:shenqui-wan; D000450:Aldosterone