Synthesis, characterization, antimicrobial activity and molecular docking studies of combined pyrazol barbituric acid pharmacophores
Purpose: To synthesize, and determine the antibacterial activity and binding mode of new pyrazolbarbituric acid derivatives in a search for new antimicrobial agents. Methods: One pot multi component reaction of aldehyde derivatives, barbituric acid and 3 methyl 1 phenyl 1H pyrazol 5(4H) one in the presence of NHEt 2 to afford Michael adduct was carried out. The reaction was carried out in water and afforded new heterocycles in a one step fashion, with expedient work up and high yield without extraction and purification steps. The synthesized compounds were evaluated for antimicrobial activity using agar disc diffusion. Molecular docking approach via MOE Dock program was applied to predict the binding interactions of some of the new pyrazol barbituric acid derivatives against six different target proteins downloaded from Protein Data Bank. Results: A series of pyrazole barbituric acid derivatives were successfully synthesized and characterized. The synthesized compounds showed moderate to very good antibacterial activity against S. aureus ATCC 29213 and E. faecalis ATCC29212, as well as also antifungal activity against Candida albicans ATCC 10400 Conclusion: A series of pyrazole barbituric acid derivatives has been synthesized and some of them display antimicrobial activities. Keywords: Pyrazole, Barbituric acid, Pyrazole barbituric acid derivatives, Antimicrobial activity, Molecular docking