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July 15, 2026Future Medicinal Chemistry

Synthesis of thiosemicarbazone derivatives of thiophene-2-carboxylic acid as potent urease inhibitors: in vitro evaluation, molecular docking, and density functional theory analysis

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Authors

WKWisal KhanAbdul Wali Khan University MardanLLaibaAbdul Wali Khan University MardanIAImtiaz AhmadUniversidade Federal de Pelotas

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Overview

Randomized trial evaluates urease inhibition in synthesized thiosemicarbazone derivatives, indicating potential for drug development.

Key Points

  • To synthesize and evaluate thiosemicarbazone derivatives as urease inhibitors and understand their mechanism of action.
  • Synthesized and characterized thiosemicarbazone derivatives (2a-2g) with thiophene-2-carboxylic acid.
  • Conducted in vitro urease inhibition tests and molecular docking studies along with DFT analysis.
  • Performed SwissADME profiling and molecular dynamics simulations for binding interaction analysis.
  • Compounds 2g, 2d, and 2b demonstrated IC50 values of 5.48 ± 0.18 to 9.44 ± 0.32 µM, significantly lower than the reference thiourea (IC50 = 22.13 ± 2.82 µM).
  • SAR analysis indicated that electron-withdrawing nitro groups at para positions increased inhibitory potency.
  • Molecular docking revealed strong interactions with the urease active site and enhanced flap flexibility upon binding of compound 2g.

Cite This Study

Khan et al. (2026) studied this question.

synapsesocial.com/papers/6a57236f88b21df8754802e6https://doi.org/10.1080/17568919.2026.2699672
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