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Chemical composition, pharmacodynamic activity of processed Aconitum brachypodum Diels., and molecular docking analysis of its active target

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Abstract

Aconitum brachypodum Diels. (AB.) is a plant of Aconitum L. The dried roots of AB have analgesic and anti-inflammatory activity. However, the processing is required to reduce toxicity before use because of its high toxicity. Studies on the toxicity, pharmacodynamics, and chemical composition of processed Aconitum brachypodum Diels. PAB. are still lacking at present. In this study, the composition changes of AB and PAB were determined by ultra-performance liquid chromatography-quadrupole/electrostatic field orbitrap high-resolution mass spectrometry (UPLC-QE-Orbitrap-MS). The intensity of diester alkaloids was greatly reduced, while the monoester alkaloids were significantly increased. An acute toxicity experiment was used to evaluate the toxicity differences between AB and PAB, while the acetic acid-induced writhing pain experiment and croton oil-induced ear edema experiment were applied to evaluate the analgesic and anti-inflammatory properties. The acute toxicity test of AB showed that the median lethal dose (LD50) was 1.37 g/kg, while the maximal feasible dose (MFD) of PAB was 30.0 g/kg. It was apparent that the toxicity of PAB was significantly reduced. The alkaloid component of PAB could significantly inhibit the mice’s ear edema and significantly reduce the writhing times of mice. Based on the above findings, ten compounds, including songoramine (1), neoline (2), bullatine C (3), dihydroatisine (4), bullatineA (5), maltol (6), 15-O-acetylsongorine (7), 15-O-acetylsongoramine (8), songorine (9), and aldohypaconitine (10) were isolated and identified from the alkaloid component of PAB. Compounds 4, 6, 8, and 10 were firstly separate from Aconitum brachypodum Diels. Finally, molecular docking to anti-inflammatory analgesic target protein was carried out. The results indicated that 15-O-acetylsongoramine has a strong binding ability with target proteins, which may interact with the target protein Akt1 of phosphatidylinositol-3-kinase/serine-threonine kinase (Pi3k/Akt) pathway, while, adjust the downstream nuclear factor kappa B (NF-κB) signaling pathway to play an anti-inflammatory analgesic effect.

Graphical Abstract

UPLC-QE-Orbitrap-MS, acute toxicity, analgesia, anti-inflammatory experiment, and molecular docking analysis were made to speculate the toxicity and efficacy of processed Aconitum brachypodum

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Funding

The authors gratefully acknowledge financial support from the Major science and technology project-Biomedicine Major special project of Yunnan province, China (2018ZF011), the National Natural Science Foundation of China (32160414), the Key Laboratory of State Forestry and Grassland Administration on Highly-Efficient Utilization of Forestry Biomass Resources in Southwest China (2020-KF14). The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Small Groups project under grant number (RGP.1/95/43).

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Authors and Affiliations

  1. Key Laboratory for Forest Resources Conservation and Utilization, Southwest Mountains of China, Southwest Forestry University, Kunming, 650224, China

    Yanfei Niu, Chunhua Wu & Zhengjun Shi

  2. Yunnan Institute of Materia Medica, Kunming, 650111, China

    Yanfei Niu & Xiaohui Li

  3. Yunnan Baiyao Group Chinese Medicinal Resources Division, Kunming, 650500, China

    Yanfei Niu

  4. Key Laboratory of State Forestry and Grassland Administration On Highly-Efficient Utilization of Forestry Biomass Resources in Southwest China, Kunming, 650224, China

    Chunhua Wu, Zhengjun Shi & Xu Lin

  5. Department of Physics, Faculty of Sciences and Arts, King Khalid University, 63311, Muhayil Asir, Saudi Arabia

    HassabAlla M. A. Mahmoud

  6. Department of Physics, Turabah University College, Taif University, Taif, P.O. Box 11099, 21944, Saudi Arabia

    Einas M. A. Widaa

  7. College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan, 030024, China

    Hassan Algadi

  8. Integrated Composites Lab (ICL), Mechanical and Construction Engineering, Northumbria University, Newcastle Upon Tyne, NE1 8ST, UK

    Ben Bin Xu

  9. Promising Center for Sensors and Electronic Devices (PCSED), Najran University, Najran, 11001, Saudi Arabia

    Hassan Algadi

  10. Chemistry Department, Oakland University, Rochester, 48309, USA

    Zhe Wang

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  1. Yanfei Niu
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Contributions

C.W. and Z.W. have designed this project and contributed to the main manuscript text. Y.N. conducted experiments and wrote the main manuscript text. X.Li, Z.S., X.Lin, H.M.A.M., E.M.A.W., H.A., and B.B.X. have contributed to conducting experiments, preparing figures, and writing. All authors reviewed the manuscript.

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Correspondence to Chunhua Wu, Ben Bin Xu or Zhe Wang.

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Niu, Y., Li, X., Wu, C. et al. Chemical composition, pharmacodynamic activity of processed Aconitum brachypodum Diels., and molecular docking analysis of its active target. Adv Compos Hybrid Mater 6, 75 (2023). https://doi.org/10.1007/s42114-023-00640-5

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