Study on the anti-HBV activity of matrine alkaloids from <i>Oxytropis ochrocephala</i> by MTT, 3d-QSAR, molecular docking and molecular dynamics simulation
To elucidate the structure-activity relationship of 17 matrine alkaloids from <i>Oxytropis ochrocephala</i> 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 (<i>q<sup>2</sup></i> = 0.625, <i>r<sup>2</sup></i> = 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.
Authors
- Jian‐Bo Tong (ORCID: https://orcid.org/0000-0003-0605-6817)
- Yan‐Rong Zeng (ORCID: https://orcid.org/0009-0004-4859-2241)
- Min Hye Yang
- Yakun Zhang (ORCID: https://orcid.org/0000-0002-8114-4991)
- Cheng-Jian Tan
- Xue Zhan (ORCID: https://orcid.org/0000-0003-0529-0417)
- Xiaoyu Xing
- Jing Tan (ORCID: https://orcid.org/0000-0002-8004-9909)
Institutions
- Guizhou University (CN)
- Guizhou Minzu University (CN)
- Shaanxi University of Science and Technology (CN)
Publication Details
- Journal
- Journal of Asian Natural Products Research
- Published
- 2024-09-19
- DOI
- https://doi.org/10.1080/10286020.2024.2402369
- Citations
- 5
- Primary Topic
- Synthesis and biological activity
- Type
- article
- Field-Weighted Citation Impact
- 1.25
Funders
- National Natural Science Foundation of China
- Major Project of Philosophy and Social Science Research in Colleges and Universities of Jiangsu Province