Design, synthesis, and bioactivity profiles of new urea/thiourea derivatives of 2-pyridyl piperazine as potent antioxidant and antimicrobial agents: chemo-bio-computational approach.

Synthesis of a series of new urea and thiourea derivatives of 2-pyridyl piperazine was accomplished by reacting various isocyanates and isothiocyanates in the presence of triethylamine (TEA) at 50 °C. All the title compounds were obtained in high yields and their structures were characterized by IR, H, C NMR, Mass spectral, and Elemental analysis. The synthesized compounds were screened for and antioxidant and antimicrobial activities. All the title compounds exhibited potent antioxidant and antimicrobial activities. Out of all, and against DPPH, HO and Nitro oxide have exhibited significant activity and the levels of activity were higher than the reference compounds, ascorbic acid and BHT. Whereas , , and have shown prominent activity in terms of zone of inhibition against all the microbial strains tested than the standards such as levofloxacin and nystatin. In addition studies also conveyed the same that is , , and have displayed the highest binding energies against peroxiredoxins and DNA gyrase protein than the standards akin to the rest of the compounds. In overall, and have exhibited most promising antioxidant and antimicrobial activity than the rest of the title compounds and . Hence, and will stand as a lead and promising antioxidant and antimicrobial drug candidates in future.Communicated by Ramaswamy H. Sarma.