Synthesis, Molecular Docking and DFT Studies of Biologically Active N-((3-(4-Nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)aniline Derivatives

Abstract

Some biologically active pyrazole clubbed imino molecules have been designed and synthesized from 1-phenyl-3-nitro phenyl-1H- pyrazol-4-carboxaldehyde and substituted aromatic amines via acid catalyzed condensation reaction. All the synthesized molecules were characterized by IR, 1H NMR, 13C NMR and mass spectral techniques. The in vitro antibactericidal property of the synthesized compounds was screened and compared with the results of theoretical molecular docking. Optimization of molecular geometry, DNA binding interaction and FMO analysis were also investigated by computational studies using Gaussian 16 package at B3LYP/6-31G(d,p) level. All the synthesized compounds exhibited moderate to good biological activities both experimentally and theoretically.