Synthesis, characterization of 1,2,4-triazolidine-3-thione tethered beta-aryl butanoic acid and butanoate derivatives as potent antimicrobial and antioxidant agents and their molecular docking studies

As a tactic for the drug discovery and development framework to tackle resistance to antibiotics, the tar-get triazolidine-3-thione substituted butanoic acid and butanoate derivatives were synthesized using an effective and environmentally friendly protocol. IR, NMR, and LC-MS spectroscopy were used to charac-terize the synthesized moieties and subjected to in vitro antimicrobial activity evaluation. Some of the molecules have shown promising results especially against C. albicans with lower minimum inhibitory concentration (MIC). The compounds have also shown very good DPPH radical scavenging ability when compared to the standard gallic acid. Further, the cytotoxicity evaluation of the molecules against HeLa cells associated with acetyl CoA enzyme assay with minimum inhibition of the enzyme have shown lower toxicity of the molecules. The molecular docking study against Staph gyrase B enzyme revealed excellent interaction of molecules with the enzyme's active site. & COPY; 2023 Elsevier B.V. All rights reserved.

Automated summary

In this study, triazolidine-3-thione substituted butanoic acid and butanoate derivatives were synthesized as a tactic to combat antibiotic resistance. The synthesized moieties were characterized using IR, NMR, and LC-MS spectroscopy, and their in vitro antimicrobial activity was evaluated. Some of the molecules showed promising results against C. albicans, with lower minimum inhibitory concentration (MIC). Additionally, the compounds exhibited strong DPPH radical scavenging ability and low cytotoxicity against HeLa cells. Molecular docking study revealed excellent interaction between the molecules and the active site of Staph gyrase B enzyme.