AI Article Synopsis
- * A 3D-QSAR analysis demonstrated a strong link between the chemical structures of these alkaloids and their biological activities, with correlation values indicating significant relationships.
- * Molecular docking and dynamics simulations highlighted the importance of hydrogen bonding and hydrophobic interactions with hepatitis B core protein in stopping HBsAg secretion, indicating these alkaloids may be promising candidates for natural anti-hepatitis B drugs.
Article Abstract
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.
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| http://dx.doi.org/10.1080/10286020.2024.2402369 | DOI Listing |
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