QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution-Reference-Cited by-同舟云学术

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QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution

Published:2024-06-15 Issue:13 Volume:20 Page:5528-5538
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ma Shuhua¹^ORCID,Patel Heeral¹,Peeples Craig A.²^ORCID,Shen Jana²^ORCID

Affiliation:

1. Department of Chemistry, Jess and Mildred Fisher College of Science and Mathematics, Towson University, Towson, Maryland 21252, United States

2. Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States

Funder

Center for Cancer Research

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00290

Reference51 articles.

1. Kinase inhibitors: the road ahead

2. Advances in covalent drug discovery

3. Orally effective FDA-approved protein kinase targeted covalent inhibitors (TCIs)

4. The Mechanism of the Base-Catalyzed Addition of Thiols to Maleic Anhydride

5. Elimination reactions of .beta.-cyano thioethers: evidence for a carbanion intermediate and a change in rate-limiting step

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