2. Academic Validation
  3. Screen of anti-migraine active compounds from Duijinsan by spectrum-effect relationship analysis and molecular docking

Screen of anti-migraine active compounds from Duijinsan by spectrum-effect relationship analysis and molecular docking

  • J Ethnopharmacol. 2021 Oct 28;279:114352. doi: 10.1016/j.jep.2021.114352.
Guo Zheng 1,  Lu Gan 2,  Li-Ying Jia 3,  De-Cui Zhou 4,  Sheng Bi 5,  Zhao-Qing Meng 6,  Gui-Ju Guan 7,  Meng-Meng Huang 8,  Xin He 9,  Chun-Feng Zhang 10,  Chong-Zhi Wang 11,  Chun-Su Yuan 12
Affiliations

Affiliations

  • 1 School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 210009, China. Electronic address: [email protected].
  • 2 School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 210009, China. Electronic address: [email protected].
  • 3 School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 210009, China. Electronic address: [email protected].
  • 4 School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 210009, China. Electronic address: [email protected].
  • 5 Shandong Hongjitang Pharmaceutical Group Co., Ltd, Jinan, 250103, PR China. Electronic address: [email protected].
  • 6 Shandong Hongjitang Pharmaceutical Group Co., Ltd, Jinan, 250103, PR China. Electronic address: [email protected].
  • 7 Shandong Hongjitang Pharmaceutical Group Co., Ltd, Jinan, 250103, PR China. Electronic address: [email protected].
  • 8 Shandong Hongjitang Pharmaceutical Group Co., Ltd, Jinan, 250103, PR China. Electronic address: [email protected].
  • 9 School of Biomedical Sciences, Faculty of Medicine, The Chinese University of Hong Kong, Hong Kong SAR, China. Electronic address: [email protected].
  • 10 School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 210009, China. Electronic address: [email protected].
  • 11 Tang Center of Herbal Medicine Research and Department of Anesthesia & Critical Care, University of Chicago, Chicago, IL, 60637, USA. Electronic address: [email protected].
  • 12 Tang Center of Herbal Medicine Research and Department of Anesthesia & Critical Care, University of Chicago, Chicago, IL, 60637, USA. Electronic address: [email protected].
PMID: 34161797 DOI: 10.1016/j.jep.2021.114352
Abstract

Ethnopharmacological relevance: Duijinsan (DJS) is a famous Chinese medicine prescription composed of Radix scutellariae (RS) and Rhei Radix (RRR), which has been mainly used for treating migraine.

Aim of the study: This study aimed to uncover the anti-migraine active compounds from DJS and preliminary predicted the pharmacological mechanism by evaluating the spectrum-effect relationship between high-performance liquid chromatography (HPLC) fingerprints and anti-migraine effects of Duijinsan (DJS) extract combined with molecular docking.

Materials and methods: HPLC and LC-MS were applied for chemical analyses of DJS extracts in different proportions. Inhibition of DJS extracts on trigeminal nerve cell releasing Calcitonin gene related peptide (CGRP) experiment was performed. The active compounds were screened by spectrum-effect relationship analysis and confirmed by molecular docking and the activities of major predicted compounds were validated in vitro.

Results: Twenty-six common peaks were assigned and identified from the fingerprints of different proportions DJS extracts. In vitro experimental results showed that DJS extracts inhibited inflammation and release of CGRP from trigeminal nerve cells. Five predicted active compounds, Chrysin 6-C-arabinoside 8-C-glucoside, Chrysin 6-C-glucoside 8-C-arabinoside, baicalin, Chrysin-7-O-Beta-D-glucoronide and Oroxylin A 7-O-glucuronide were sorted out according to spectrum-effect relationship analysis and molecular docking comprehensively. In vitro validation experiments showed that all the predicted compounds inhibited the CGRP releasing and the activation of TRPV1 channel. Baicalin, chrysin-7-O-β-D-glucuronide and Oroxylin A-7-glucoronide significantly inhibited the activation of TRPV1 channel.

Conclusion: Chrysin 6-C-arabinoside 8-C-glucoside, Chrysin 6-C-glucoside 8-C-arabinoside, baicalin, Chrysin-7-O-Beta-D-glucoronide and Oroxylin A 7-O-glucuronide which can inhibit the CGRP releasing and the activation of TRPV1 channel were screened as the anti-migraine active compounds by spectrum-effect relationship analysis and molecular docking.

Keywords

Migraine; Molecular docking; Radix scutellariae; Rhei Radix et Rhizoma; Spectrum-effect relationship.

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