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

被引：1

作者：

Zhang, Ya-Kun ^{[1
,2
]}

Tong, Jian-Bo ^{[2
]}

Tan, Jing ^{[1
]}

Yang, Min ^{[1
]}

Xing, Xiao-Yu ^{[2
]}

Zeng, Yan-Rong ^{[1
]}

Xue, Zhan ^{[1
,3
]}

Tan, Cheng-Jian ^{[1
]}

机构：

[1] Guizhou Minzu Univ, Sch Chinese Ethn Med, Guiyang 550025, Peoples R China

[2] Shaanxi Univ Sci & Technol, Coll Chem & Chem Engn, Xian 710021, Peoples R China

[3] Guizhou Univ Engn Sci, Coll Chem Engn, Bijie 551700, Peoples R China

来源：

JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH | 2025年 / 27卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Oxytropis ochrocephala; HBV; MTT; 3D-QSAR; molecular docking; molecular dynamics simulation; HEPATITIS-B TREATMENT; DERIVATIVES; INHIBITORS; ACID;

D O I：

10.1080/10286020.2024.2402369

中图分类号：

Q94 [植物学];

学科分类号：

071001 ;

摘要：

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 (q(2) = 0.625, r(2) = 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.

引用

页码：442 / 459

页数：18

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