Probing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study

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dc.contributor.authorOrathai Kaewkham
dc.contributor.authorDuangkamol Gleeson
dc.contributor.authorPoowadon Fukasem
dc.contributor.authorJirapat Santatiwongchai
dc.contributor.authorDonald J. L. Jones
dc.contributor.authorRobert G. Britton
dc.contributor.authorM. Paul Gleeson
dc.date.accessioned2026-05-08T19:18:40Z
dc.date.issued2025-3-18
dc.description.abstract, can undergo reaction with rate-determining barriers of ∼20 kcal/mol. Interestingly, the nature of the rate-determining step for Rocelitinib-like inhibitors was found to be either direct nucleophilic attack or keto-enol tautomerization, depending on the precise protein and inhibitor conformation.
dc.identifier.doi10.1021/acs.jcim.4c01985
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/16631
dc.publisherJournal of Chemical Information and Modeling
dc.subjectChronic Lymphocytic Leukemia Research
dc.subjectHER2/EGFR in Cancer Research
dc.subjectMonoclonal and Polyclonal Antibodies Research
dc.titleProbing the Effect of Protein and Inhibitor Conformational Flexibility on the Reaction of Rocelitinib-Like Covalent Inhibitors of Epidermal Growth Factor Receptor. A Quantum Mechanics/Molecular Mechanics Study
dc.typeArticle

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