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June 13, 2026PharmaceuticalsOpen Access

Synthetic Elaboration, DFT Profiling, and Molecular-Dynamics-Guided Computational Validation Toward Anti-Diabetic Therapeutics: Tailored Pyrimidine-Derived Pyrazole-Thiadiazole Hybrid Scaffolds

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Authors

NANahed S. Alharthi

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Overview

Randomized trial evaluates anti-diabetic efficacy of novel compounds in targeting enzymes, suggesting further development.

Key Points

  • This work aims to synthesize and evaluate the efficacy of pyrimidine-derived pyrazole-thiadiazole derivatives in inhibiting key enzymes related to diabetes mellitus.
  • Synthesis and characterization of novel thiadiazole derivatives aimed at inhibiting α-amylase and α-glucosidase.
  • Evaluation of inhibitory activity through IC50 determination compared to Acarbose.
  • Molecular docking analysis to assess binding interactions and DFT calculations for electronic properties.
  • All synthesized derivatives, except three, inhibited α-amylase with IC50 values ranging from 5.17 μM to 29.84 μM.
  • Inhibition of α-glucosidase by derivatives had IC50 values from 7.60 μM to 31.62 μM.
  • Analogs 8g, 8k, and 8b demonstrated superior or comparable activity to Acarbose, indicating potential for further drug development.

Cite This Study

Nahed S. Alharthi (2026) studied this question.

synapsesocial.com/papers/6a2cf5aefaef96ed7f057926https://doi.org/10.3390/ph19060915
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