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[(Bromomethyl)phenyl]methyl-Conjugated Chalcone Derivatives as Potential Lung Cancer Inhibitors: Structure
Nathaporn Cheechana1,2, Nopawit Khamto3, Kraikrit Utama1,2
1Office of Research Administration, Chiang Mai University, Chiang Mai 50200, Thailand.
International Journal of Molecular Sciences
|July 28, 2026
Summary
Modified chalcones from medicinal plants show improved anticancer potential against non-small cell lung cancer (NSCLC) cells. These new compounds exhibit enhanced efficacy and reduced toxicity, offering promising leads for cancer drug discovery.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Pharmacology
Background:
- Chalcones from medicinal plants are potential anticancer agents.
- 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone (DMC) from Syzygium nervosum shows promise for anti-non-small cell lung cancer (NSCLC) therapy.
- Structural modification and computational analysis can enhance DMC's anti-NSCLC activity.
Purpose of the Study:
- To improve the anti-NSCLC potential of DMC through structural modification.
- To investigate the mechanistic basis of enhanced activity using computational analysis.
- To synthesize and evaluate novel DMC derivatives for antiproliferative effects.
Main Methods:
- DMC was extracted from Syzygium nervosum seeds and purified.
- 4'-O-derivatization yielded derivatives 2a and 2b.
- Antiproliferative activity and cytotoxicity were assessed using MTT assays in NSCLC cell lines (A549, NCI-H460) and normal fibroblasts (MRC-5).
- Computational methods included DFT/MEP, EGFR docking, and molecular dynamics (MD) simulations.
Main Results:
- Derivatives 2a and 2b exhibited enhanced antiproliferative activity against NCI-H460 cells (IC50 ≈ 7.9 µM).
- These derivatives showed reduced cytotoxicity against normal MRC-5 cells compared to osimertinib.
- Computational analyses supported enhanced binding stability and favorable binding free energies of derivatives 2a/2b to EGFR.
Conclusions:
- 4'-O-functionalization of DMC generated lead derivatives with improved in vitro anti-NSCLC activity.
- The modified chalcones demonstrated selective toxicity towards cancer cells.
- Computational studies provide mechanistic insights into the enhanced target-ligand interactions.
