Synapse
⌘+K
Synapse
PulseExploreJournal ClubResearchersJournals
Instagram
HomeJournal ClubExplore
October 15, 2025Journal of Applied Pharmaceutical ScienceOpen Access

Quinazolinone derivatives as selective COX-2 inhibitors: In silico analysis using molecular docking, dynamics, and ADMET

View Full Paper
Ask AI
Bookmark
Share

Authors

TOTendy OktriawanTRTri Joko RaharjoMMMuhammad Idham Darussalam Mardjan

Discussion

Loading...

Member takes

Overview

In silico assessment reveals that quinazolinone derivatives improve binding affinity to COX-2, suggesting therapeutic potential.

Key Points

  • Benzylated quinazolinone derivatives demonstrated stronger binding energy at the COX-2 active site.
  • Molecular docking showed significant binding affinities for methoxy and trifluoromethyl substituents in specific compounds.
  • Molecular dynamics simulations confirmed compound stability over a 100 ns duration.
  • ADMET predictions indicated favorable pharmacokinetic profiles for the active benzylated quinazolinones.

Cite This Study

Oktriawan et al. (2025) studied this question.

synapsesocial.com/papers/68efa18f9d05deea71d13f59https://doi.org/10.7324/japs.2026.235134
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Molecular Docking and SAR Studies of Thiazolidinone Compounds Against Cox-22025
  2. 2MOLECULAR DOCKING AND ADMET PROPERTIES OF NOVEL 5-METHYL-6AH-BENZO [4, 5] OXAZOLO [3,2-A]QUINOLIN-2-OL DERIVATIVES FOR THEIR ANTI-CANCER ACTIVITY2025
  3. 3Exploring the anticancer potential of nitrated N-substituted-4-hydroxy-2-quinolone-3-carboxamides: synthesis, biological assessment, and computational analysis2025 · 2 citations
  4. 4Design, evaluation, cytotoxic activity, molecular docking, ADMET analysis, and dynamic simulations and the preparation of new isoxazoles, thiazoles, 1,3-thiazines, and thiazolopyrimidines derived from quinoline-pyridopyrimidines2025 · 12 citations
  5. 5Synthetic strategies and biological screening of novel pyrazolines as COX inhibitors2025