ArticleCell biochemistry and biophysics2025
Rational Design of Chlorinated Hydroxyxanthone as Anticancer Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET, One-Pot Synthesis, and In Vitro Evaluation.
Article in Cell biochemistry and biophysics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Nowadays, the discovery of active anticancer agents has become urgent research due to the high mortality of cancer patients. Herein, we designed some chlorinated hydroxyxanthones to examine the effect of the presence and position of the chloro group on the inhibitory activity of the PDGFR. The molecular docking reveals that 5-chloro-1-hydroxyxanthone (5Cl) exhibited the strongest binding energy (-7.95 kcal/mol) against PDGFR. The molecular dynamic simulation results demonstrated a high stability of the 5Cl-PDGFR complex as revealed by the average RMSD (0.37 ± 0.15 Å) and RMSF (0.83 ± 0.64 Å), and two maintained hydrogen bonds with Cys673 through hydroxyl and carbonyl groups with an average bond distance of 2.29 ± 0.54 and 2.49 ± 0.64 Å, respectively. Afterward, 5Cl and other chlorinated hydroxyxanthones were synthesized in a one-pot reaction with a 15.1-25.2% yield. From the in vitro experiment, 5Cl exhibited the lowest IC
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