Efficient Synthesis, Characterization, In Vitro Antibacterial and Antifungal Activity Study and Computational Tool for Prediction of Molecular Properties of Some Novel Schiff's Base via Betti's Protocol and Azetidinones

Series of new substituted pyrazolone derivatives via Betti's condensation reaction of pyrazolone and different aldehydes has been reported successfully under ambient reaction conditions. The structural elucidation of newly synthesized compounds was done using analytical and spectroscopic tools such as elemental analysis, 1H NMR, 13C NMR, and mass spectroscopy. Physicochemical parameters, toxicity profiles and drug likeness properties were studied using various bioinformaticals tools like Osiris and molinspiration. These results viz., the good correlations between the inhibitory activities and the computational values make the molecules available for future protein–ligand interaction studies. It further provided useful information in understanding the structural and chemical features of the drug in designing and finding new potential inhibitors.