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Integrated QSAR, docking, pharmacokinetics, and molecular dynamics approaches for designing IRAK4 inhibitors against MYD88^L265P-driven diffuse large B-cell lymphoma

Abstract Interleukin-1 receptor-associated kinase 4 (IRAK4) is a key mediator of MYD88^L265P-driven diffuse large B-cell lymphoma (DLBCL) and a promising drug target. We applied an integrated in silico pipeline, namely, 2D-QSAR (MLR with GA), molecular docking, ADMET profiling, and 100-ns molecular...

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Wedi'i Gadw mewn:
Prif Awduron: Josiah Joseph Isah, Adamu Uzairu, Sani Uba, Muhammad Tukur Ibrahim
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Springer 2025-12-01
Cyfres:Discover Chemistry
Pynciau:
IRAK4 inhibitors
DLBCL
QSAR
Molecular dynamics
Pyrrolopyrimidine
Mynediad Ar-lein:https://doi.org/10.1007/s44371-025-00391-w
Tagiau: Ychwanegu Tag
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