通过MTT、3D-QSAR、分子对接和分子动力学模拟研究[来源]中苦参生物碱的抗乙肝病毒活性。 （注：原文中“from by”表述有误，推测是“from [具体来源]”，这里根据推测补充了“[来源]”以使句子通顺合理）
Study on the anti-HBV activity of matrine alkaloids from by MTT, 3d-QSAR, molecular docking and molecular dynamics simulation.
作者信息
Zhang Ya-Kun, Tong Jian-Bo, Tan Jing, Yang Min, Xing Xiao-Yu, Zeng Yan-Rong, Xue Zhan, Tan Cheng-Jian
机构信息
School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China.
College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China.
出版信息
J Asian Nat Prod Res. 2025 Mar;27(3):442-459. doi: 10.1080/10286020.2024.2402369. Epub 2024 Sep 19.
To elucidate the structure-activity relationship of 17 matrine alkaloids from 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 ( = 0.625, = 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.
为阐明来自苦参的17种苦参生物碱的构效关系，采用MTT法研究了它们对乙型肝炎表面抗原（HBsAg）分泌的影响。三维定量构效关系（3D-QSAR）分析表明化学结构与生物活性之间存在强相关性（r = 0.625，q = 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，这表明开发天然抗乙型肝炎药物具有潜力。
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