Identification of potential inhibitors of interleukin-2-inducible T-cell kinase: insights from docking, molecular dynamics, MMPBSA and free energy landscape studies

Identification of potential inhibitors of interleukin-2-inducible T-cell kinase: insights from docking, molecular dynamics, MMPBSA and free energy landscape studies

Abstract Interleukin-2-inducible T-cell kinase (ITK) is an essential enzyme that plays a key role in both the activation and differentiation of T-cells. As a member of the Tec family of non-receptor tyrosine kinases, ITK is predominantly expressed in T cells, exerting a critical influence on T-cell...

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Main Authors: Shazia Ahmed, Arunabh Choudhury, Mohammad Umar Saeed, Taj Mohammad, Afzal Hussain, Mohamed F. Alajmi, Dharmendra Kumar Yadav, Anas Shamsi, Md. Imtaiyaz Hassan
Format: Article
Language:English
Published: Springer 2025-06-01
Series:Amino Acids
Subjects:
Interleukin-2-inducible T-cell kinase
Virtual screening
Lymphoproliferative diseases
Phytochemicals
Molecular dynamics simulation
Online Access:https://doi.org/10.1007/s00726-025-03457-2
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https://doi.org/10.1007/s00726-025-03457-2

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