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September 10, 2025ChemistrySelect

Exploring Potential COX‐2 Inhibitors of Ibuprofen Derivatives: Integrating DFT, Molecular Docking, Molecular Dynamics Simulations, ADMET with FEL and MMPBSA Analyses

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Authors

NBNiloy BhattacharjeeJSJubaer Ahmod ShakilSSShassatha Paul Saikat

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Overview

Molecular docking reveals improved binding affinities for new ibuprofen derivatives, suggesting potent COX-2 inhibition.

Key Points

  • The new ibuprofen derivatives showed superior binding affinities to COX-2, especially I7 and I9.
  • I7 exhibited a free binding energy of −78.020 kJ/mol, indicating optimal interaction with the COX-2 receptor.
  • Molecular dynamics simulations over 100 ns confirmed the stability of the I7-5KIR complex in physiological conditions.
  • In silico ADMET analysis indicated favorable drug characteristics, supporting their potential as therapeutic COX-2 inhibitors.

Cite This Study

Bhattacharjee et al. (2025) studied this question.

synapsesocial.com/papers/68c240deb210217d6479ce97https://doi.org/10.1002/slct.202502470
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