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

Autor: Zhang YK; 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., Tong JB; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China., Tan J; School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China., Yang M; School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China., Xing XY; College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China., Zeng YR; School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China., Xue Z; School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China.; College of Chemical Engineering, Guizhou University of Engineering Science, Bijie 551700, China., Tan CJ; School of Chinese Ethnic Medicine, Guizhou Minzu University, Guiyang 550025, China.
Jazyk: angličtina
Zdroj: Journal of Asian natural products research [J Asian Nat Prod Res] 2024 Sep 19, pp. 1-18. Date of Electronic Publication: 2024 Sep 19.
DOI: 10.1080/10286020.2024.2402369
Abstrakt: 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.
Databáze: MEDLINE
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