Exploration and computational assessment of ochrocephalamine G from as an anti-HBV candidate.

Three compounds, including a novel quinolizidine alkaloid, ochrocephalamine G (), were isolated from . Structural elucidation was achieved through spectroscopic analysis and electronic circular dichroism. Biological assays showed that ochrocephalamine G (100 μM) inhibited HBsAg and HBeAg by 8.28% and 16.17%, respectively. Computational studies, including molecular docking and dynamics simulations, revealed its binding mode with HBV core protein, providing a solid foundation for developing as an anti-HBV therapeutic agent.