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August 9, 2026Journal of Computational Biophysics and Chemistry

Molecular Dynamics and Mechanistic Insights into the Ligand-Induced Conformational Stabilization of STAT3 and TNF-α

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Authors

TLTao LiYCYuan ChenYZYingqian Zhou

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Overview

Randomized trial investigates ligand effects on conformational stability in inflammatory targets, suggesting new therapeutic avenues.

Key Points

  • This study aims to explore the conformational stabilization mechanisms of TNF-α and STAT3 through ligand interaction.
  • Employed an integrated in silico framework including molecular docking and long-timescale molecular dynamics simulations.
  • Conducted 500-ns molecular dynamics simulations to assess ligand binding and protein interactions.
  • Performed binding free energy calculations and dynamic analyses including principal component analysis and free energy landscape.
  • Ligands induced significant stabilization of the STAT3-7-methoxy-2-methyl isoflavone complex with an effective binding energy of -167.44 kJ/mol.
  • Ligand binding reduced local structural fluctuations and altered intra-protein correlated motions.
  • Principal component analysis revealed ligand-associated changes in conformational dynamics.

Cite This Study

Li et al. (2026) studied this question.

synapsesocial.com/papers/6a782d182e1896536c83fdbfhttps://doi.org/10.1142/s2737416526501127
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