Deciphering the Structural Basis of Allosteric Inhibition of Mutant Epidermal Growth Factor Receptor and Identification of Novel Inhibitors
Abstract
Highlights • MD simulations reveal the structural basis of allosteric inhibition in EGFR L858R/T790M • Mutant EGFR shows key shifts in αC-helix, A-loop, and P-loop toward activation • The known allosteric inhibitor stabilizes the inactive EGFR mutant by modulating critical substructures • Novel virtual screening workflow combines ML-based scoring with MD simulations and MM/GBSA • Potent inhibitors are identified based on propensity to drive conformational transitions
Fields of Study & Subjects
HER2/EGFR in Cancer Research
Lung Cancer Treatments and Mutations
Computational Drug Discovery Methods
Publication details
- Journal / source
- Computational and Structural Biotechnology Journal
- Publisher
- American Association for the Advancement of Science (AAAS)
- Volume
- 35
- Issue
- 1
- Pages
- 0118–0118
- Publication date
- 1 March 2026
- Language
- EN