Identification of novel 4-thiazolidinones as new TcaR inhibitors: Design, synthesis, molecular docking, MD simulation, ADMET and in vitro antibacterial evaluation

JOURNAL OF MOLECULAR STRUCTURE(2023)

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摘要
•Novel 4-thiazolidinone hybrids were synthesized using multi-component reaction.•The synthesized compounds exhibited significant in vitro antibacterial activity against a variety of gram-positive and gram-negative strains.•The hybrids demonstrated significant binding interactions with the TcaR inhibitors.•The novel analogs showed notable pharmacokinetic proficiency according to in silico ADMET analysis.
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关键词
4-thiazolidinones,MD simulation,In silico ADMET,Molecular docking,Antibacterial agents
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