Discovery of Potential Anti-inflammatory Active Components from Miao medicine Plant Semiliquidambar Cathayensis Using Molecular Simulation Technology
Journal: Journal of Clinical Medicine Research DOI: 10.32629/jcmr.v6i2.4072
Abstract
Objective: To screen potential anti-inflammatory small molecules from Miao medicine Semiliquidambar cathayesis by molecular docking. Methods: Chemical components of Semiliquidambar cathayesis were screened from literature databases. Inflammatory-related targets were obtained by searching "inflammation" in the Genecards database. For the top 20 targets ranked by "Relevance score", target-ligand complex structures were retrieved from the Uniprot and PDB databases for molecular docking. Results: A total of 98 active components of Semiliquidambar cathayesis and 13,654 inflammation-related genes were obtained. Ten targets with high "Relevance score" and available target-ligand complex structures were screened, including MIF, TNF, SYK, TLR4, IL18, PTGS2, IL17A, IL1β, CXCL8, and NLRP3. Chemical components of Semiliquidambar cathayesis such as quercetin, catechin, isomyricitrin, and eleutheroside showed strong binding affinity to the targets, with docking scores better than -5 kcal/mol. Conclusion: Chemical components such as quercetin, catechin, isomyricitrin, and eleutheroside are potential active anti-inflammatory components of Semiliquidambar cathayesis. Further research will help clarify the material basis and action mechanism of its anti-inflammatory effect.
Keywords
Miao medicine; Semiliquidambar cathayesis; Anti-inflammation; Molecular docking; Active components
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[5] Huang L, Zhou Y. Observation on curative effect of Zhuang drugs cold compress to relieve joint pain for patients after accepting knee arthroscopic operation[J]. Chinese Nursing Research, 2010, 24(05): 420.
[6] YIN L, WEI X, LU C, et al. Effects of Semiliquidambar cathayensis Root on Adjuvant Induced Arthritis in Rats and Analysis of Its n-Butanol Extract by UPLC-Q-TOF-MS[J]. Science and Technology of Food Industry, 2022, 43(22): 396-405.
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[8] Tian X, Yan L, Jiang L, et al. Screening and Component Analysis of Anti-inflammatory and Analgesic Active Parts of Banfenghe[J]. Journal of Shaanxi College of Traditional Chinese Medicine, 2021, 44(5): 63-68.
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[10] Qiu S, Chen Y, Sun J, et al. Chemical Constituents of n-Butanol Extract from the Leaves of Semiliquidambar cathayensis[J]. Journal of Chinese Medicinal Materials, 2023, 46(8): 1946-1950.
[11] Yang L, Wang Y, Liu S, et al. Research Progress of Chemical Constituents and Pharmacological Activities from Three Commonly Used Ban-feng-he Medicinal Plants[J]. Chinese Journal of Experimental Traditional Medical Formulae, 2016, 22(22): 191-196.
[12] Jiang Y, Qiu X, Chen B, et al. Analgesic and anti-inflammatory role of water and ethanol extracts from cathayensis in mice[J]. Journal of Guangdong Medical College, 2021, 39(6): 672-675.
[13] Tao Q, Li J. Progress on the research of inflammation and disease[J]. Journal of Traditional Chinese Veterinary Medicine, 2023, 42(5): 34-43.
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[22] Liu C. Expression and Clinical Significance of Inflammatory Factors TLR4 and NF-κB in Renal Tissues of Idiopathic Membranous Nephropathy[D]. Bengbu Medical University, 2023.
[23] Lu T, Peng C, Lu W, et al. Correlation between serum chemokines CXCL8, RANTES and curative effect in pulmonary tuberculosis patients[J]. China Modern Doctor, 2023, 61(14): 37-41.
[24] Shi Y, Tao X, Hu Y. Relationship between D-dimer to high sensitivity cardiac troponin T ratio and malignant ventricular arrhythmia in patients with acute myocardial infarction[J]. Chinese Journal of Evidence-Based Cardiovascular Medicine, 2025, 17(4): 467-470.
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[26] Liu C. Study on the Relationship between PTGS2 Gene Single Nucleotide Polymorphism and Clinical Pathological Characteristics and Prognosis of Hepatocellular Carcinoma[D]. Guangxi Medical University, 2013.
[27] Xu L. Study on the Role and Mechanism of IL-17A in Streptococcus suis Infection[D]. Huazhong Agricultural University, 2022.
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[30] Zhang P, Yang J, Gao X, et al. Anti-inflammatory effects and mechanisms of flavones: A review[J]. Animal Husbandry & Veterinary Medicine, 2018, 50(2): 134-137.
[31] Chu J. Study on the Protective Effect of Sinapic Acid Regulating BRD4 in Chronic Alcoholic Liver Injury[D]. Dalian Medical University, 2021.
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