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

•Environmentally friendly synthetic procedures were employed to synthesize new triazolidine 3-thione substituted beta aryl compounds.•Synthesized scaffolds were assessed for their in vitro antimicrobial, antioxidant and cytotoxic activities.•The scaffolds were proven to be potential antimicrobial an...

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Bibliographic Details
Published in:	Journal of molecular structure Vol. 1280; p. 135003
Main Authors:	Hebbar, Nagashree U, Hebbar, Prateeksha Subray, Rathode, Pooja Prakash, Negalura, Beerappa, Hiremath, Aishwarya, Gudimani, Parashuram, Shastri, Lokesh A, Praveen Kumar, S.K., Kadapure, Arihant Jayawant, Joshi, Shrinivas
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 15-05-2023
Subjects:	Acetyl CoA Antioxidant Environmental friendly Microbial resistance PEG-400 Staph gyrase B Microbial resistance Acetyl CoA Staph gyrase B Antioxidant PEG-400 Environmental friendly
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Summary:	•Environmentally friendly synthetic procedures were employed to synthesize new triazolidine 3-thione substituted beta aryl compounds.•Synthesized scaffolds were assessed for their in vitro antimicrobial, antioxidant and cytotoxic activities.•The scaffolds were proven to be potential antimicrobial and antioxidant agents.•Molecular docking studies with Staph gyrase B enzyme shown similar interaction of compounds as that of standard ligand.•The scaffolds may be considered for in vivo use as lead drug. As a tactic for the drug discovery and development framework to tackle resistance to antibiotics, the target 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 characterize 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. [Display omitted]
ISSN:	0022-2860 1872-8014
DOI:	10.1016/j.molstruc.2023.135003