Computational identification of new TKI as potential noncovalent reversible EGFR<sup>L858R/T790M</sup>inhibitors: VHTS, molecular docking, DFT study and molecular dynamic simulation-Reference-Cited by-同舟云学术

Computational identification of new TKI as potential noncovalent reversible EGFR^L858R/T790Minhibitors: VHTS, molecular docking, DFT study and molecular dynamic simulation

Published:2023-06-22 Issue: Volume: Page:1-18
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Abdelmalek Dorra¹^ORCID,Smaoui Fahmi²,Frikha Fakher¹,ben Marzoug Riadh¹,Msalbi Dhouha¹,Souissi Amal¹,Aifa Mohamed Sami¹

Affiliation:

1. Laboratory of Molecular and Cellular Screening Processes, Centre of Biotechnology of Sfax, University of Sfax, Sfax, Tunisia

2. Department of Microbiology, Habib Bourguiba University Hospital/Faculty of Medicine of Sfax, University of Sfax, Sfax, Tunisia

Funder

Ministry of Higher Education and Research of Tunisia (LR15CBS07).

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2223663

Reference40 articles.

1. Irreversible Tyrosine Kinase Inhibition of Epidermal Growth Factor Receptor with Afatinib in Egfr Activating Mutation–Positive Advanced Non-Small-Cell Lung Cancer

2. The role of the calmodulin‐binding and calmodulin‐like domains of the epidermal growth factor receptor in tyrosine kinase activation

3. Phosphorylation of Thr654 but not Thr669 within the juxtamembrane domain of the EGF receptor inhibits calmodulin binding

4. BDDCS, the Rule of 5 and drugability

5. ChemmineR: a compound mining framework for R

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