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• A validated 3D-QSAR model was developed for EGFR-targeted chalcones. • QSAR model showed strong predictive accuracy with R² = 0.8209. • Designed four novel chalcone analogues as potential EGFR inhibitors. • PD3 showed balanced docking, ADMET, and non-mutagenic profile. • Designed analogues exhibited favourable EGFR docking interactions.
Bansode et al. (Fri,) studied this question.