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Combination of omics, bioinformatics, molecular docking, and experimental validation to elucidate the hepatoprotective effects, mechanisms, and active compounds of Shandougen.

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος: Combination of omics, bioinformatics, molecular docking, and experimental validation to elucidate the hepatoprotective effects, mechanisms, and active compounds of Shandougen.
Συγγραφείς: Zhang SN; College of Pharmacy, Guizhou University of Traditional Chinese Medicine, Guian New Area, China., Liu Q; The Research Institute of Medicine and Pharmacy, Qiqihar Medical University, Qiqihar, China., Li XZ; College of Pharmacy, Guizhou University of Traditional Chinese Medicine, Guian New Area, China.
Πηγή: Biomedical chromatography : BMC [Biomed Chromatogr] 2024 Jul; Vol. 38 (7), pp. e5887. Date of Electronic Publication: 2024 May 15.
Τύπος έκδοσης: Journal Article
Γλώσσα: English
Στοιχεία περιοδικού: Publisher: Wiley Country of Publication: England NLM ID: 8610241 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1099-0801 (Electronic) Linking ISSN: 02693879 NLM ISO Abbreviation: Biomed Chromatogr Subsets: MEDLINE
Imprint Name(s): Publication: 1990- : Chichester : Wiley
Original Publication: London : Heyden & Son, c1986-1990
Ιατρικοί όροι (MeSH): Molecular Docking Simulation* , Computational Biology*, Liver/drug effects ; Liver/metabolism ; Protective Agents/pharmacology ; Protective Agents/chemistry ; Liver Cirrhosis/drug therapy ; Liver Cirrhosis/metabolism ; Gallic Acid/chemistry ; Gallic Acid/pharmacology ; Triterpenes/chemistry ; Triterpenes/pharmacology ; Proteomics/methods ; Drugs, Chinese Herbal/pharmacology ; Drugs, Chinese Herbal/chemistry ; Animals ; Male ; Rats ; Carbon Tetrachloride
Περίληψη: Omics, bioinformatics, molecular docking, and experimental validation were used to elucidate the hepatoprotective effects, mechanisms, and active compounds of Shandougen (SDG) based on the biolabel-led research pattern. Integrated omics were used to explore the biolabels of SDG intervention in liver tissue. Subsequently, bioinformatics and molecular docking were applied to topologically analyze its therapeutic effects, mechanisms, and active compounds based on biolabels. Finally, an animal model was used to verify the biolabel analysis results. Omics, bioinformatics, and molecular docking revealed that SDG may exert therapeutic effects on liver diseases in the multicompound and multitarget synergistic modes, especially liver cirrhosis. In the validation experiment, SDG and its active compounds (betulinic acid and gallic acid) significantly improved the liver histopathological damage in the CCl4-induced liver cirrhosis model. Meanwhile, they also produced significant inhibitory effects on the focal adhesion pathway (integrin alpha-1, myosin regulatory light chain 2, laminin subunit gamma-1, etc.) and alleviated the associated pathological processes: focal adhesion (focal adhesion kinase 1)-extracellular matrix (collagen alpha-1(IV) chain, collagen alpha-1(VI) chain, and collagen alpha-2(VI) chain) dysfunction, carcinogenesis (alpha-fetoprotein, NH3, and acetylcholinesterase), inflammation (tumor necrosis factor alpha, interleukin-1 [IL-1], IL-6, and IL-10), and oxidative stress (reactive oxygen species, malonaldehyde, and superoxide dismutase). This study provides new evidence and insights for the hepatoprotective effects, mechanisms, and active compounds of SDG.
(© 2024 John Wiley & Sons, Ltd.)
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Grant Information: 81960749 National Natural Science Foundation of China
Contributed Indexing: Keywords: Sophora tonkinensis Gagnep; biolabel; carcinogenesis; focal adhesion pathway; inflammation; liver cirrhosis
Substance Nomenclature: 0 (Protective Agents)
CL2T97X0V0 (Carbon Tetrachloride)
632XD903SP (Gallic Acid)
0 (Triterpenes)
0 (Drugs, Chinese Herbal)
Entry Date(s): Date Created: 20240516 Date Completed: 20240618 Latest Revision: 20240618
Update Code: 20260130
DOI: 10.1002/bmc.5887
PMID: 38751131
Βάση Δεδομένων: MEDLINE
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Header DbId: cmedm
DbLabel: MEDLINE
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PubType: Academic Journal
PubTypeId: academicJournal
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  Label: Title
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  Data: Combination of omics, bioinformatics, molecular docking, and experimental validation to elucidate the hepatoprotective effects, mechanisms, and active compounds of Shandougen.
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  Data: <searchLink fieldCode="AU" term="%22Zhang+SN%22">Zhang SN</searchLink>; College of Pharmacy, Guizhou University of Traditional Chinese Medicine, Guian New Area, China.<br /><searchLink fieldCode="AU" term="%22Liu+Q%22">Liu Q</searchLink>; The Research Institute of Medicine and Pharmacy, Qiqihar Medical University, Qiqihar, China.<br /><searchLink fieldCode="AU" term="%22Li+XZ%22">Li XZ</searchLink>; College of Pharmacy, Guizhou University of Traditional Chinese Medicine, Guian New Area, China.
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  Data: <i>Publication</i>: 1990- : Chichester : Wiley<br /><i>Original Publication</i>: London : Heyden & Son, c1986-1990
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  Data: <searchLink fieldCode="MM" term="%22Molecular+Docking+Simulation%22">Molecular Docking Simulation*</searchLink> <br /><searchLink fieldCode="MM" term="%22Computational+Biology%22">Computational Biology*</searchLink><br /><searchLink fieldCode="MH" term="%22Liver%22">Liver</searchLink>/<searchLink fieldCode="MH" term="%22Liver+drug+effects%22">drug effects</searchLink> ; <searchLink fieldCode="MH" term="%22Liver%22">Liver</searchLink>/<searchLink fieldCode="MH" term="%22Liver+metabolism%22">metabolism</searchLink> ; <searchLink fieldCode="MH" term="%22Protective+Agents%22">Protective Agents</searchLink>/<searchLink fieldCode="MH" term="%22Protective+Agents+pharmacology%22">pharmacology</searchLink> ; <searchLink fieldCode="MH" term="%22Protective+Agents%22">Protective Agents</searchLink>/<searchLink fieldCode="MH" term="%22Protective+Agents+chemistry%22">chemistry</searchLink> ; <searchLink fieldCode="MH" term="%22Liver+Cirrhosis%22">Liver Cirrhosis</searchLink>/<searchLink fieldCode="MH" term="%22Liver+Cirrhosis+drug+therapy%22">drug therapy</searchLink> ; <searchLink fieldCode="MH" term="%22Liver+Cirrhosis%22">Liver Cirrhosis</searchLink>/<searchLink fieldCode="MH" term="%22Liver+Cirrhosis+metabolism%22">metabolism</searchLink> ; <searchLink fieldCode="MH" term="%22Gallic+Acid%22">Gallic Acid</searchLink>/<searchLink fieldCode="MH" term="%22Gallic+Acid+chemistry%22">chemistry</searchLink> ; <searchLink fieldCode="MH" term="%22Gallic+Acid%22">Gallic Acid</searchLink>/<searchLink fieldCode="MH" term="%22Gallic+Acid+pharmacology%22">pharmacology</searchLink> ; <searchLink fieldCode="MH" term="%22Triterpenes%22">Triterpenes</searchLink>/<searchLink fieldCode="MH" term="%22Triterpenes+chemistry%22">chemistry</searchLink> ; <searchLink fieldCode="MH" term="%22Triterpenes%22">Triterpenes</searchLink>/<searchLink fieldCode="MH" term="%22Triterpenes+pharmacology%22">pharmacology</searchLink> ; <searchLink fieldCode="MH" term="%22Proteomics%22">Proteomics</searchLink>/<searchLink fieldCode="MH" term="%22Proteomics+methods%22">methods</searchLink> ; <searchLink fieldCode="MH" term="%22Drugs%2C+Chinese+Herbal%22">Drugs, Chinese Herbal</searchLink>/<searchLink fieldCode="MH" term="%22Drugs%2C+Chinese+Herbal+pharmacology%22">pharmacology</searchLink> ; <searchLink fieldCode="MH" term="%22Drugs%2C+Chinese+Herbal%22">Drugs, Chinese Herbal</searchLink>/<searchLink fieldCode="MH" term="%22Drugs%2C+Chinese+Herbal+chemistry%22">chemistry</searchLink> ; <searchLink fieldCode="MH" term="%22Animals%22">Animals</searchLink> ; <searchLink fieldCode="MH" term="%22Male%22">Male</searchLink> ; <searchLink fieldCode="MH" term="%22Rats%22">Rats</searchLink> ; <searchLink fieldCode="MH" term="%22Carbon+Tetrachloride%22">Carbon Tetrachloride</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Omics, bioinformatics, molecular docking, and experimental validation were used to elucidate the hepatoprotective effects, mechanisms, and active compounds of Shandougen (SDG) based on the biolabel-led research pattern. Integrated omics were used to explore the biolabels of SDG intervention in liver tissue. Subsequently, bioinformatics and molecular docking were applied to topologically analyze its therapeutic effects, mechanisms, and active compounds based on biolabels. Finally, an animal model was used to verify the biolabel analysis results. Omics, bioinformatics, and molecular docking revealed that SDG may exert therapeutic effects on liver diseases in the multicompound and multitarget synergistic modes, especially liver cirrhosis. In the validation experiment, SDG and its active compounds (betulinic acid and gallic acid) significantly improved the liver histopathological damage in the CCl<subscript>4</subscript>-induced liver cirrhosis model. Meanwhile, they also produced significant inhibitory effects on the focal adhesion pathway (integrin alpha-1, myosin regulatory light chain 2, laminin subunit gamma-1, etc.) and alleviated the associated pathological processes: focal adhesion (focal adhesion kinase 1)-extracellular matrix (collagen alpha-1(IV) chain, collagen alpha-1(VI) chain, and collagen alpha-2(VI) chain) dysfunction, carcinogenesis (alpha-fetoprotein, NH<subscript>3</subscript>, and acetylcholinesterase), inflammation (tumor necrosis factor alpha, interleukin-1 [IL-1], IL-6, and IL-10), and oxidative stress (reactive oxygen species, malonaldehyde, and superoxide dismutase). This study provides new evidence and insights for the hepatoprotective effects, mechanisms, and active compounds of SDG.<br /> (© 2024 John Wiley & Sons, Ltd.)
– Name: Ref
  Label: References
  Group: RefInfo
  Data: Chen, S. J., Zhou, G. B., Zhang, X. W., Mao, J. H., de Thé, H., & Chen, Z. (2011). From an old remedy to a magic bullet: Molecular mechanisms underlying the therapeutic effects of arsenic in fighting leukemia. Blood, 117(24), 6425–6437. https://doi.org/10.1182/blood-2010-11-283598.<br />Chikano, Y., Domoto, T., Furuta, T., Sabit, H., Kitano‐Tamura, A., Pyko, I. V., Takino, T., Sai, Y., Hayashi, Y., Sato, H., Miyamoto, K. I., Nakada, M., & Minamoto, T. (2015). Glycogen synthase kinase 3β sustains invasion of glioblastoma via the focal adhesion kinase, Rac1, and c‐Jun N‐terminal kinase‐mediated pathway. Molecular Cancer Therapeutics, 14(2), 564–574. https://doi.org/10.1158/1535-7163.Mct-14-0479.<br />Chinese Pharmacopoeia Commission. (2020). Sophorae Tonkinensis Radix Et Rhizoma (Shandougen). In Pharmacopoeia of the People's Republic of China (Vol. 1) (pp. 28–29). China Medical Science Press.<br />Coant, N., Simon‐Rudler, M., Gustot, T., Fasseu, M., Gandoura, S., Ragot, K., Abdel‐Razek, W., Thabut, D., Lettéron, P., Ogier‐Denis, E., Ouziel, R., Devière, J., Lizard, G., Tellier, Z., Lebrec, D., & Moreau, R. (2011). Glycogen synthase kinase 3 involvement in the excessive proinflammatory response to LPS in patients with decompensated cirrhosis. Journal of Hepatology, 55(4), 784–793. https://doi.org/10.1016/j.jhep.2010.12.039.<br />Darnindro, N., Manurung, A., Mulyana, E., & Manurung, A. (2021). Clinical characteristics of liver cirrhosis patients in internal medicine inpatient ward of Fatmawati General Hospital and factors affecting mortality during hospitalization. The Indonesian Journal of Gastroenterology, Hepatology, and Digestive Endoscopy, 22(1), 3–8. https://doi.org/10.24871/22120213-8.<br />Gao, E., Hercun, J., Heller, T., & Vilarinho, S. (2021). Undiagnosed liver diseases. Translational Gastroenterology and Hepatology, 6, 28. https://doi.org/10.21037/tgh.2020.04.04.<br />García‐Ayllón, M. S., Silveyra, M. X., Candela, A., Compañ, A., Clària, J., Jover, R., Pérez‐Mateo, M., Felipo, V., Martínez, S., Galcerán, J., & Sáez‐Valero, J. (2006). Changes in liver and plasma acetylcholinesterase in rats with cirrhosis induced by bile duct ligation. Hepatology (Baltimore, Md.), 43(3), 444–453. https://doi.org/10.1002/hep.21071.<br />Guo, F. (2017). Relationship between level of plasma ammonia, and changes of serum alpha‐fetoprotein, cholinesterase, liver fibrosis index in liver cirrhosis patients with hepatocellular carcinoma in reference to Child‐Pugh grades. Chinese Journal of Immunology, 33(8), 1209–1212. +1217.<br />Jan, Y. J., Ko, B. S., Hsu, C., Chang, T. C., Chen, S. C., Wang, J., & Liou, J. Y. (2009). Overexpressed focal adhesion kinase predicts a higher incidence of extrahepatic metastasis and worse survival in hepatocellular carcinoma. 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