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November 1, 2025Journal of Saudi Chemical SocietyOpen Access

Synthesis, in vitro and in silico investigations of coumarin-benzamide hybrid molecules as urease inhibitors

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Authors

MNMuhammad Shahid NazirSZSumera ZaibMAMatloob Ahmad

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Overview

In vitro and in silico investigations show novel coumarin-benzamide hybrids inhibit urease, indicating therapeutic potential against helicobacter pylori infections.

Key Points

  • To synthesize coumarin-benzamide hybrid molecules and evaluate their urease inhibitory potential.
  • Synthesis of coumarin-benzamide hybrids
  • In vitro screening for urease inhibition
  • Structure–activity relationship and enzyme kinetics analysis
  • Molecular docking studies and molecular dynamics simulations.
  • Evaluation of IC50 values for synthesized compounds.
  • Identified compound 5k as the most effective inhibitor with an IC50 of 0.27 µM
  • In vitro derivatives displayed inhibitory effects surpassing standard thiourea
  • Hydrogen bonds and other interactions observed through molecular docking
  • Molecular dynamics simulations confirmed the stability of urease in presence of inhibitors.

Cite This Study

Nazir et al. (2025) studied this question.

synapsesocial.com/papers/6925435ec0ce034ddc357f75https://doi.org/10.1007/s44442-025-00041-x
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