Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors.

ABSTRACT: Lung cancer is the leading cause of cancer-related fatalities globally, accounting for the highest mortality rate among both men and women. Mutations in the epidermal growth factor receptor (EGFR) gene are frequently found in non-small cell lung cancer (NSCLC). Since curcumin and CB[2]UN support various medicinal applications in drug delivery and design, we investigated the effect of curcumin and CB[2]UN-based drugs in controlling EGFR-mutant NSCLC through a dodecagonal computational approach. Molecular docking studies revealed that the ligands curcumin (-6.9 kcal/mol) and CB[2]UN (-8.1 kcal/mol) bound more strongly to the EGFR-mutant NSCLC proteins with 2ITX and 2ITV, respectively. Molecular dynamics simulation (50 ns) investigation of protein-ligand complexes using RMSD, RMSF, Rg, and SA

SUBMITTER: Rajeeve AD 

PROVIDER: S-EPMC11779874 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature