Open AccessSynthesis, Molecular Docking and DFT Studies of Biologically Active N-((3-(4-Nitrophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)aniline Derivatives
Author(s) -
P.V. Sandhya,
K.V. Satheesh Kumar,
Karickal R. Haridas
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23500
Subject(s) - chemistry , methylene , aniline , molecule , pyrazole , docking (animal) , carbon 13 nmr , proton nmr , molecular model , nitro , computational chemistry , biological activity , stereochemistry , condensation reaction , combinatorial chemistry , organic chemistry , catalysis , in vitro , medicine , biochemistry , alkyl , nursing
Some biologically active pyrazole clubbed imino molecules have been designed and synthesized from1-phenyl-3-nitro phenyl-1H- pyrazol-4-carboxaldehyde and substituted aromatic amines via acidcatalyzed 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 synthesizedcompounds was screened and compared with the results of theoretical molecular docking. Optimizationof molecular geometry, DNA binding interaction and FMO analysis were also investigated bycomputational studies using Gaussian 16 package at B3LYP/6-31G(d,p) level. All the synthesizedcompounds exhibited moderate to good biological activities both experimentally and theoretically.