Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
April 27, 2026In Silico Research in BiomedicineOpen Access

Computational Exploration of N-Aryl-3-Acylindole Derivatives Targeting COX-2 and the Thromboxane A₂ Receptor

View Full Paper
Ask AI
Bookmark
Share

Authors

RER ElbinRoshakKGK GaneshDSD SaranRaj

Discussion

Loading...

Member takes

Overview

Computational analysis identifies N-aryl-3-acylindole derivatives targeting COX-2 and thromboxane A₂, suggesting potential for drug development.

Key Points

  • The aim is to explore N-aryl-3-acylindole derivatives as dual inhibitors of COX-2 and thromboxane A₂ receptors.
  • Conducted molecular docking to evaluate binding affinities of compounds towards COX-2 and thromboxane A₂.
  • Performed molecular dynamics simulations for 50 ns (COX-2) and 100 ns (TP receptor) to assess ligand stability.
  • Applied MM-GBSA calculations to analyze binding free energies of COX-2 complexes.
  • Identified five compounds with binding affinities ≤ −9.0 kcal/mol for both targets.
  • Molecular dynamics showed stable ligand accommodation with no significant structural changes.
  • ADME profiling indicated suitable physicochemical properties across the evaluated derivatives.

Cite This Study

ElbinRoshak et al. (2026) studied this question.

synapsesocial.com/papers/69eefdd1fede9185760d49c5https://doi.org/10.1016/j.insi.2026.100343
View Full Paper
Ask AI
Bookmark
Share