Molecular Dynamics–Based validation of a quinazoline-based KRAS inhibitor (C9) identified through QSAR-guided discovery (opens in new tab)

BackgroundKRAS remains one of the most challenging oncogenic targets in lung cancer because of its shallow binding surfaces, conformational flexibility, and limited availability of druggable pockets. In a preceding QSAR-guided screening and molecular docking study, compound C9, a quinazoline-based scaffold, was identified as a potential KRAS inhibitor. However, static docking alone is insufficient to fully characterize ligand stability, conformational persistence, and energetic behavior withi...