Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations

Published:2023-12-09 Issue:24 Volume:63 Page:7860-7872
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Ogawa Naoki¹²^ORCID,Ohta Masateru³^ORCID,Ikeguchi Mitsunori¹³^ORCID

Affiliation:

1. Graduate School of Medicinal Life Science, Yokohama City University, 1-7-29, Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan

2. Central Pharmaceutical Research Institute, Japan Tobacco Inc., 1-1, Murasaki-cho, Takatsuki, Osaka 569-1125, Japan

3. HPC- and AI-Driven Drug Development Platform Division, Center for Computational Science, RIKEN, 1-7-22, Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan

Funder

Japan Agency for Medical Research and Development

Yokohama City University

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01352

Reference51 articles.

1. T-Cell Signaling Regulated by the Tec Family Kinase, Itk

2. Multidomain Control Over TEC Kinase Activation State Tunes the T Cell Response

3. Targeting ITK signaling for T cell-mediated diseases

4. Optimisation of ITK inhibitors through successive iterative design cycles

5. Discovery and Structure−Activity Relationship of 3-Aminopyrid-2-ones as Potent and Selective Interleukin-2 Inducible T-Cell Kinase (Itk) Inhibitors

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