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L858R/L718Q and L858R/L792H Mutations of EGFR Inducing Resistance Against Osimertinib by Forming Additional Hydrogen Bonds
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  • Ibrahim A. Imam,
  • Shatha Al Adawi,
  • Xiaoqi Liu,
  • Sally Ellingson,
  • Christine Brainson F,
  • Hunter Moseley,
  • Ralph Zinner,
  • Shulin Zhang,
  • Qing Shao
Ibrahim A. Imam
University of Kentucky
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Shatha Al Adawi
University of Kentucky
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Xiaoqi Liu
University of Kentucky Department of Toxicology and Cancer Biology
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Sally Ellingson
Markey Cancer Center
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Christine Brainson F
University of Kentucky Department of Toxicology and Cancer Biology
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Hunter Moseley
Markey Cancer Center
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Ralph Zinner
Markey Cancer Center
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Shulin Zhang
University of Kentucky
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Qing Shao
University of Kentucky

Corresponding Author:qshao@uky.edu

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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.
14 Jul 2024Submitted to PROTEINS: Structure, Function, and Bioinformatics
17 Jul 2024Submission Checks Completed
17 Jul 2024Assigned to Editor
17 Jul 2024Review(s) Completed, Editorial Evaluation Pending
30 Jul 2024Reviewer(s) Assigned
12 Sep 2024Editorial Decision: Revise Minor
26 Sep 20241st Revision Received