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Synthesis, Biological Evaluation, Molecular Docking, ADME Predictions and QSAR Studies of Novel 1,2-Diazet and Pyrrole Derivatives as Anti-Inflammatory Agents

Abstract

Here we synthesized novel 1, 2-diazet and pyrrole derivatives and screened for their anti-inflammatory activity. In vivo anti-inflammatory evaluation results revealed that compounds (XVI), (XIV) and (XI) exhibited the highest anti-inflammatory potencies all over the 4 hours, while compounds (VII), (V) and (XV) exhibited the lowest potencies when compared to indomethacin group. Molecular docking study was used to predict the binding mode towards c-Jun N-Terminal Kinase. In addition, ADME (absorption, distribution, metabolism, and excretion) prediction and QSAR (quantitative structure–activity relationship) study of compounds was carried out respectively.

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Correspondence to Weam S. El-Serwy.

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El-Serwy, W.S., El-Serwy, W.S., Mohamed, N.A. et al. Synthesis, Biological Evaluation, Molecular Docking, ADME Predictions and QSAR Studies of Novel 1,2-Diazet and Pyrrole Derivatives as Anti-Inflammatory Agents. Russ J Bioorg Chem 47, 183–198 (2021). https://doi.org/10.1134/S1068162021010040

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  • DOI: https://doi.org/10.1134/S1068162021010040

Keywords:

  • 1
  • 2-diazet
  • pyrrole
  • anti-inflammatory activity
  • molecular docking study