High-throughput inhibitor screening and molecular dynamics simulation studies against Human JAK2

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High-throughput screening identifies lead JAK2 inhibitor through molecular dynamics simulation, suggesting potential therapeutic implications.

The top molecule identified for inhibiting JAK2, 4-pyrimidinamine, demonstrated strong binding activity and passed all screening tests.
Results from a 120 ns molecular dynamics simulation showed the JAK2-ligand complex maintained stability with RMSD fluctuations between 1.0 – 1.7 Å.
Screening methods utilized included the MCULE database along with toxicity checks and pharmacokinetic features for ligand evaluation.
Findings support the potential development of 4-pyrimidinamine as a promising lead in therapeutic strategies targeting JAK2.

Zahed et al. (2025) studied this question.

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High-throughput screening identifies lead JAK2 inhibitor through molecular dynamics simulation, suggesting potential therapeutic implications.