Citation: LYU Jing-Wei, LI Chun-Nan, GAO Xiao-Chen, ZHANG Nan-Xi, ZHANG Kai-Yue, HE Yu-Fang, ZHANG Hui, SUN Jia-Ming. Screening of Active Ingredients of Bushen Zhuanggu Decoction for Promoting Testosterone Synthesis Based on ¹H NMR Metabolomics Combined with Molecular Docking Technology[J]. Chinese Journal of Analytical Chemistry, ;2021, 49(5): 779-788. doi: 10.19756/j.issn.0253-3820.201583 shu

Screening of Active Ingredients of Bushen Zhuanggu Decoction for Promoting Testosterone Synthesis Based on ¹H NMR Metabolomics Combined with Molecular Docking Technology

1.
Jilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, China;
2.
School of Health Management, Changchun University of Chinese Medicine, Changchun 130117, China

Corresponding author: ZHANG Hui, SUN Jia-Ming,
Received Date: 30 September 2020
Revised Date: 14 January 2021

Fund Project: Supported by the National Natural Science Foundation of China (No.82074127) and the Jilin Province Science and Technology Development Plan Project (No.20200404070YY).

Bushen Zhuanggu Decoctions (BSZGD) is an effective prescription in the treatment of osteoporosis (OP) caused by testosterone deficiency, but the active ingredients for promoting testosterone synthesis are still unclear. The present study aims to reveal the active compounds of BSZGD for promoting testosterone synthesis by using ¹H NMR-based metabolomics and molecular docking methods. After 24 h of administration, BSZGD and its membrane fractions could effectively improve the content of testosterone in the supernatant of Mouse Leydig cells (TM3 cells) induced by hydrogen peroxide. On the basis of medicinal materials, reference materials, literature reports and mass spectrometry data, a total of 27 kinds of chemical composites in the active fractions of BSZGD were identified by ultra-high performance liquid chromatography-quadrupole time-of-flight (RRLC-Q-TOF-MS) technique. ¹H NMR metabolomics technology was used to reveal the differential metabolites of hydrogen peroxide-induced TM3 cells after the active fraction was given. A total of 41 metabolites were identified by ¹H NMR-based metabolomics, of which 33 differential metabolites were found. Testosterone 17-β-dehydrogenase (17β-HSD) as the common metabolic targets of different metabolites and testosterone synthesis was identified using MetScape analysis. KEGG analysis showed that competitive inhibitors of the key protein kinase1 (ALPK1) could activate 17β-HSD and promote the synthesis of testosterone. Fourteen compounds were identified as potential active ingredients in BZGD for promoting testosterone synthesis by molecular docking technique. These results provided further evidence of BSZGD for promoting testosterone synthesis and were beneficial for its clinical application. The potential target and active components found in this study may provide valuable information for further studying the material basis of BSZGD. In addition, this work provided new insights for revealing the active ingredients of complex herbal preparations.
- Bushen Zhuanggu Decoction,
- Testosterone,
- Active ingredient,
- Cell Metabolomics,
- Molecular docking
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Screening of Active Ingredients of Bushen Zhuanggu Decoction for Promoting Testosterone Synthesis Based on 1H NMR Metabolomics Combined with Molecular Docking Technology

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通讯作者: 陈斌, bchen63@163.com

Screening of Active Ingredients of Bushen Zhuanggu Decoction for Promoting Testosterone Synthesis Based on ¹H NMR Metabolomics Combined with Molecular Docking Technology