Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA

Abstract

The study uncovers an essential pharmacophoric requirement for design of new EGFR inhibitors. Docking and MD simulation confirmed that the occupancy of an additional sub-pocket in the EGFR active site is important for tight EGFR-inhibitor binding.