Docking of Flavonoids Against Cancer Targets: Method, Compounds, and PDB IDs

By BioDockify Computational Research Team · September 3, 2026 · Applications

Flavonoid docking against cancer protein targets — which flavonoids to study, top targets with PDB IDs, affinity benchmarks, controls, and the workflow from screening to MD simulation.

Read the complete article with tables, code and references on BioDockify.

Key References

• Vijayakumar, B.G. et al. In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones. Future Med. Chem. 12, 1947-1962 (2020).
• ACS Omega (2022). In silico molecular docking and dynamic approach: 800 flavonoids screened against cancer-associated targets.

Scope & Limitations

Flavonoid bioavailability limits translation Docking scores are not cytotoxicity Polypharmacology of flavonoids complicates interpretation