L858R/L718Q and L858R/L792H Mutations of EGFR Inducing Resistance
Against Osimertinib by Forming Additional Hydrogen Bonds
Abstract
Acquired resistance to first-line treatments in various cancers both
promotes cancer recurrence as well as limits effective treatment. This
is true for epidermal growth factor receptor (EGFR) mutations, for which
secondary EGFR mutations are one of the principal mechanisms conferring
resistance to the covalent inhibitor osimertinib. Thus, it is very
important to develop a deeper understanding of the secondary mutational
resistance mechanisms associated with EGFR mutations arising in tumors
treated with osimertinib to expedite the development of innovative
therapeutic drugs to overcome acquired resistance. This work uses
all-atom molecular dynamics (MD) simulations to investigate the
conformational variation of two reported EGFR mutants (L858R/L718Q and
L858R/L792H) that resist osimertinib. The wild-type EGFR kinase domain
and the L858R mutant are used as the reference. Our MD simulation
results revealed that both the L718Q and L792 secondary mutations induce
additional hydrogen bonds between the residues in the active pocket and
the residues with the water molecules. These additional hydrogen bonds
reduce the exposure area of C797, the covalent binding target of
osimertinib. The additional hydrogen bonds also influence the binding
affinity of the EGFR kinase domain by altering the secondary structure
and flexibility of the amino acid residues in the domain. Our work
highlights how the two reported mutations may alter both residue-residue
and residue-solvent hydrogen bonds, affecting protein binding
properties, which could be helpful for future drug discovery.