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November 26, 2024Synthetic Communications

Novel thiazole derivatives: Design, synthesis, antibacterial evaluation, DFT, molecular docking and in-silico ADMET investigations

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Authors

MAMohamed S. Mohamed AhmedUniversity of MosulFAFawzy A. AttabyCairo UniversityRARedhab A. J. AlfraijiUniversity of Baghdad

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Implication

In vitro and in silico evaluation reveals potent antibacterial activity against bacterial pathogens, indicating their potential as future antibiotic candidates.

Key Points

  • Design, synthesize, and evaluate novel thiazole derivatives as potent antibacterial agents using biological testing and computational modeling.
  • Synthesized two series of thiazole derivatives (7a-f and 9a-i) through a two-step synthetic reaction yielding up to 98%.
  • Tested antimicrobial efficacy in vitro against Gram-positive (Staphylococcus aureus ATCC: 13565) and Gram-negative (Klebsiella pneumoniae ATCC: 10031) bacterial strains using ampicillin and gentamicin as reference standards.
  • Conducted molecular docking, in silico ADMET pharmacokinetic profiling, and density functional theory (DFT) calculations to analyze structural features and drug-like properties.
  • Derivative 4-methyl-2-(2-(3-(pentyloxy)benzylidene)hydrazinyl)-5-(p-tolyldiazenyl)thiazole exhibited significant antimicrobial activity against S. aureus compared to the standard antibiotic ampicillin.
  • Derivative 2-(2-(3-(hexyloxy)benzylidene)hydrazinyl)-4-(4-methoxyphenyl)thiazole showed potent activity against K. pneumoniae compared to gentamicin.
  • In silico ADMET profiling and molecular docking confirmed favorable drug-like pharmacological properties and strong binding interactions for the lead derivatives.

Cite This Study

Ahmed et al. (2024) studied this question.

synapsesocial.com/papers/6a86925337ab34a04c2d7903https://doi.org/10.1080/00397911.2024.2431989
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