Molecular Dynamics Analysis of Binding Sites of Epidermal Growth Factor Receptor Kinase Inhibitors.

ABSTRACT: The development of an epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) is an ongoing and challenging research field. However, the dynamic motion of the binding site of EGFR has not been accurately depicted, hindering the improvement of EGFR TKI. For this reason, about 33 protein complexes (32 EGFR proteins plus 1 ErbB4 protein) were carefully curated and subsequently studied for dynamic movements of their binding sites by molecular dynamics simulations in this study. The analysis of root mean square deviation (RMSD) revealed that T790M mutation can make an impact on dynamic motion of binding sites; the RMSD value of the EGFR binding site was unrelated to inhibitory activity. The analysis of the radius of gyration (R _g) revealed that T790M can slight

SUBMITTER: Li DD 

PROVIDER: S-EPMC7346266 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature