Journal: Natural Product Communications, WoS(SCIE), Q3
Author: Nguyễn Tấn Khanh- Trường Đại học Đông Á
Abstract:

Objective
This study aimed to evaluate the cytotoxic potential of schisantherin A, a bioactive lignan isolated from Schisandra chinensis (Turcz.) Baill., against human liver cancer cell lines through both in vitro and in silico approaches.
Methods
The cytotoxic activity of schisantherin A was assessed in vitro using three human liver cancer cell lines as HepG2, Hep3B, and Huh7. In silico studies involved molecular docking to evaluate the binding affinity of schisantherin A to two key endoplasmic reticulum stress-related proteins IRE1α and PERK. Molecular dynamics simulations were subsequently performed to assess the stability and interaction profile of the ligand-protein complex.
Results
Schisantherin A exhibited notable cytotoxicity against the tested liver cancer cells, with IC­50 values of 6.65 µM (HepG2), 10.50 µM (Hep3B), and 10.72 µM (Huh7). Molecular docking predicted favorable binding to IRE1α and PERK, with docking scores of −7.6 kcal/mol and −5.5 kcal/mol, respectively. MD simulations revealed a stable binding conformation of schisantherin A within the IRE1α binding pocket, mediated by multiple non-covalent interactions involving key amino acid residues.
Conclusion
The in vitro and in silico findings suggest that schisantherin A may exert its cytotoxic effects via targeting IRE1α-mediated pathways, supporting its potential as a lead compound for liver cancer therapy.

DOI: https://journals.sagepub.com/doi/full/10.1177/1934578X251383035