Synthesis, docking simulation, and antimicrobial evaluation of pyridazine-based heterocyclic compounds

The six-membered ring of pyridazine derivatives contains nitrogen at positions 1 and 2, which has undoubtedly been regarded as a magic moiety with many biological properties. In this study, we have designed a novel pyridazine derivative where we considered our novel pyridazine derivatives to be potential antimicrobial agents in light of the antimicrobial properties of nitrogen-containing heterocyclic compounds, such as pyridazines. This paper presents a design for and synthesis of 6-([1,1 '-biphenyl]-4-yl)-2-aryl-2,3,4,5-pyridazin-3(2H)-one derivative (2a-f) based on 4,4-([1,1 '-biphenyl]-4-yl)-4-oxobutanoic acid (1), maleic anhydride, and substituted phenylhydrazine. These synthesized compounds were evaluated as antimicrobial agents against some bacterial and fungal strains. In in-vitro anti-bacterial studies, compounds 2b and 2d were found to be most effective against Gram-positive (S. aureus and B. cereus) bacteria and Gram-negative (E. coli and P. aeruginosa) bacteria, showing the maximum zone of inhibition and 2d is also found to be most effective against fungal A. niger and A. flavus. Many approaches, like in-silico methods, are expedited for new drug design. Using Desmond for molecular dynamics simulations and AutoDock Vina for protein docking and stability, the analysis found that our newly designed inhibitors 2c and 2e were effective against our target anti-fungal protein. The above result concludes that the findings of in-vitro antimicrobial results strengthen the research findings of these studies. Nowadays, creating new drugs at low cost is in the best interest of researchers. This research will help develop novel medicine with lower cost and higher authentic efficiency.