赭棘豆中赭脑胺G作为抗hbv候选物的探索和计算评估。

IF 1.3 3区医学 Q3 CHEMISTRY, APPLIED

Journal of Asian Natural Products Research Pub Date : 2025-01-10 DOI:10.1080/10286020.2024.2441773

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

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引用次数: 0

摘要

从黄头棘豆中分离到了3个化合物，其中包括一种新的喹诺齐啶类生物碱——黄头脑胺G(1)。通过光谱分析和电子圆二色性对其结构进行了解析。生物实验表明，100 μM的赭脑胺G对HBsAg和HBeAg的抑制作用分别为8.28%和16.17%。通过分子对接和动力学模拟等计算研究，揭示了其与HBV核心蛋白的结合模式，为开发其作为抗HBV治疗剂提供了坚实的基础。

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Exploration and computational assessment of ochrocephalamine G from Oxytropis ochrocephala as an anti-HBV candidate.

Three compounds, including a novel quinolizidine alkaloid, ochrocephalamine G (1), were isolated from Oxytropis ochrocephala. Structural elucidation was achieved through spectroscopic analysis and electronic circular dichroism. Biological assays showed that ochrocephalamine G (100 μM) inhibited HBsAg and HBeAg by 8.28% and 16.17%, respectively. Computational studies, including molecular docking and dynamics simulations, revealed its binding mode with HBV core protein, providing a solid foundation for developing O. ochrocephala as an anti-HBV therapeutic agent.

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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.