Synthesis of new 1,4-benzodioxin derivatives containing thiazolidin-4-one skeleton, molecular modelling and docking as antibacterial agents

In this study, we synthesized a variety of 1,4-benzodioxin derivatives containing the thiazolidin-4-one skeleton and evaluated their antimicrobial properties. Several of the newly synthesized compounds exhibited potent inhibitory effects against the Gram-negative bacteria Escherichia coli. By conducting molecular docking simulations and molecular dynamics with the fatty acid synthesis enzyme FabH, we unveiled the potential antimicrobial activity of these compounds, suggesting they interfered with fatty acid biosynthesis pathways. Additionally, we optimized compound 3b and assessed its ability to disrupt biofilms using live/dead cell staining techniques. The results highlighted significant biofilm disruption, enhancing the compounds' antimicrobial efficacy. These findings provided valuable insights for the development of novel antimicrobial agents and presented a promising avenue for addressing antimicrobial resistance through innovative therapeutic approaches.