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Article

Impact of IDH Mutations on Ligand Unbinding: Insights from Steered Molecular Dynamics.

Current topics in medicinal chemistry - 1 Jan 2026

Singh Alka, Kumari Sonia, Sobhia Masilamani Elizabeth

Abstract excerpt

AIMS: This study explores the unbinding dynamics of alpha-ketoglutarate (AKG) from wild-type and mutant IDH1/IDH2 enzymes through steered molecular dynamics (SMD) simulations, examining how mutations influence binding, stability and enzymatic behaviour. BACKGROUND: Isocitrate dehydrogenase (IDH) enzymes are essential for cellular metabolism, catalyzing the conversion of isocitrate to AKG in the tricarboxylic acid...

Read the complete abstract on PubMed

Topics

Isocitrate Dehydrogenase
Molecular Dynamics Simulation
Ligands
Mutation
Humans
Ketoglutaric Acids
Protein Binding

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Source

Identifiers

PMID: 40734447
DOI: 10.2174/0115680266358471250714090015

Genes

IDH1
IDH2

Variants

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 24 Oct 2026.

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