通过MTT、3d-QSAR、分子对接和分子动力学模拟研究牛膝草中的马钱子碱的抗HBV活性

IF 1.3 3区医学 Q3 CHEMISTRY, APPLIED Journal of Asian Natural Products Research Pub Date : 2024-09-19 DOI:10.1080/10286020.2024.2402369

Ya-Kun Zhang,Jian-Bo Tong,Jing Tan,Min Yang,Xiao-Yu Xing,Yan-Rong Zeng,Zhan Xue,Cheng-Jian Tan

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引用次数: 0

摘要

为了阐明来自 Oxytropis ochrocephala Bunge 的 17 种麻黄碱类生物碱的结构-活性关系，我们使用 MTT 试验研究了它们对乙型肝炎表面抗原（HBsAg）分泌的影响。三维-QSAR 分析表明化学结构与生物活性之间具有很强的相关性（q2 = 0.625，r2 = 0.859）。分子对接和分子动力学模拟显示，与乙型肝炎核心蛋白（PDB:5T2P）的氢键和疏水相互作用是抑制 HBsAg 分泌的关键，这表明该化合物具有开发天然抗乙型肝炎药物的潜力。

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Study on the anti-HBV activity of matrine alkaloids from Oxytropis ochrocephala by MTT, 3d-QSAR, molecular docking and molecular dynamics simulation.

To elucidate the structure-activity relationship of 17 matrine alkaloids from Oxytropis ochrocephala Bunge, their effect on hepatitis B surface antigen (HBsAg) secretion was studied using the MTT assay. A 3D-QSAR analysis showed a strong correlation between chemical structures and biological activities (q2 = 0.625, r2 = 0.859). Molecular docking and molecular dynamics simulations revealed that hydrogen bonding and hydrophobic interactions with hepatitis B core protein (PDB:5T2P) are key to inhibiting HBsAg secretion, suggesting potential for developing natural anti-hepatitis B drugs.

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来源期刊

Journal of Asian Natural Products Research 医学-药学

CiteScore

3.20

自引率

5.90%

发文量

审稿时长

2.3 months

期刊介绍： The Journal of Asian Natural Products Research (JANPR) publishes chemical and pharmaceutical studies in the English language in the field of natural product research on Asian ethnic medicine. The journal publishes work from scientists in Asian countries, e.g. China, Japan, Korea and India, including contributions from other countries concerning natural products of Asia. The journal is chemistry-orientated. Major fields covered are: isolation and structural elucidation of natural constituents (including those for non-medical uses), synthesis and transformation (including biosynthesis and biotransformation) of natural products, pharmacognosy, and allied topics. Biological evaluation of crude extracts are acceptable only as supporting data for pure isolates with well-characterized structures. All published research articles in this journal have undergone rigorous peer review, based on initial editor screening and anonymized refereeing by at least two expert referees.