In-silico and in-vitro evaluation of diazenyl compounds as anti-bacterial agents

The diazenyls are interesting scaffold in medicinal chemistry displaying a wide range of pharmacological activities including anti-microbial, anti-cancer, anti-inflammatory, and analgesic-antipyretic, among others. These diverse attributes have reinitiated the interest of the researchers in them. Studies suggest that incorporating heterocyclic ring system into diazenyl scaffold helps to improve the biological property of the drug-like substances. The present study aims to synthesize novel diazinyl-triazole adducts, with an intent to obtain compounds with enhanced anti-bacterial potential.

All synthesized compounds were characterized using physicochemical methods and spectroscopic techniques. The compounds were evaluated in-vitro against two Gram-positive and two Gram-negative bacterial strains, demonstrating good to moderate efficacy. In-silico prediction study was also carried out for the synthesized series of compounds.

The molecular docking data are aligned with the in-vitro experimental results. The ADMET predictions suggested the compounds are both efficacious and safe. The study presents new compounds as potential anti-bacterial agents with desirable pharmacological profile.