EGFR-targeted chalcone derivatives: A rational design using integrated 3D-QSAR, docking, and ADMET analysis

Letters in Drug Design & Discovery 2026 Open access

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Authors: Deepali Amol Bansode, Pooja Dhamade, Hitesha Gole, Rutuja Gir
DOI: 10.1016/j.lddd.2026.100427
Cited by: 1
References: 29

Abstract

• 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.

Fields of Study & Subjects

Computational Drug Discovery Methods Lung Cancer Treatments and Mutations Synthesis and biological activity

Publication details

Journal / source
Letters in Drug Design & Discovery
Publisher
Elsevier BV
Volume
23
Issue
3
Pages
100427–100427
Publication date
1 March 2026
Language
EN