Analysis of the relationship between lung cancer drug response level and atom connectivity dynamics based on trimmed Delaunay triangulation

Abstract

Epidermal growth factor receptor (EGFR) mutation is a pathogenic factor of non-small cell lung cancer (NSCLC). Tyrosine kinase inhibitors (TKIs), such as gefitinib, are widely used in NSCLC treatment. In this work, we investigated the relationship between the number of EGFR residues connected with gefitinib and the response level for each EGFR mutation type. Three-dimensional trimmed Delaunay triangulation was applied to construct connections between EGFR residues and gefitinib atoms. Through molecular dynamics (MD) simulations, we discovered that when the number of EGFR residues connected with gefitinib increases, the response level of the corresponding EGFR mutation tends to descend.