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Author

Kantu Das

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Sep 2026

Integrative docking and molecular dynamics identify potential allosteric modulators of AKT1.

Competitive docking against the allosteric sites of AKT2 and AKT3 revealed a consistent preference for AKT1 across all three compounds, with a magnitude closely comparable to that of the reference allosteric ligand Inhibitor VIII, whose experimentally determined isoform rank order the protocol reproduced.

Raju Das, Armin Sultana, Kantu Das et al. · 0 citations

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