Synthesis, Characterization and Structural Studies of Novel Pyrazoline Derivatives as Potential Inhibitors of NAD+ Synthetase in Bacteria and Cytochrome P450 51 in Fungi

Abstract In the present study, a series of novel 1‐Methyl‐3‐(3‐oxo‐3‐phenylprop‐1‐enyl) quinoline‐2‐(1 H )‐ones derivatives (3 a – 3 i) were synthesized via condensation, followed by the ring closure to produce pyrazoline derivatives ( 4 a – 4 i) . All the newly synthesized pyrazolines derivatives were determined by spectroscopic techniques and were tested for antimicrobial activity by agar well diffusion assay and MIC, from which it was observed that the compounds 4 g and 4 i showed substantial antimicrobial activity against bacterial strains. Whereas compound 4 i exhibited remarkable antifungal activity. Post this, computational methodologies were employed for studying the pharmacokinetic profiles and assessing the drug likeness of the title compounds. They were subjected to molecular docking analysis and it was observed that the proposed antibacterial compounds 4 g and 4 i showed significant binding to the active site of NAD+ synthetase enzyme of the bacteria and the proposed antifungal compound 4 i showed significant binding towards the active site of Cytochrome P450 51 in fungi.