Synthesis, Spectral Characterization, Antimicrobial Activity, DFT Calculations, Molecular Docking and ADME Studies of Novel Schiff Base Co(II), Ni(II), Cu(II) and Zn(II) Complexes Derived from 4‐nitro‐ortho‐phenylenediamine

Abstract A condensation reaction was carried out between 4‐nitro‐ ortho ‐phenylenediamine and 5‐bromosalicyaldehyde to synthesize a novel Schiff base ligand 2,2′‐[(1E,1′E)‐(4‐nitro‐1,2‐phenylene) bis (azaneylylidene) bis (methaneylylidene)] bis (4‐bromophenol) [NB] in the current investigation. This was followed by the synthesis of metallic complexes comprising the Co(II), Ni(II), Cu(II) and Zn(II) transition metal ions. A hexadentate environment encircling metal complexes was corroborated by the results of varied spectroscopic methods that were employed to unravel the structure of the ligand and metal complexes. The Tauc's plot and Urbach energy were utilized for quantifying the optical energy band gap to provide insight into optical characteristics. The Coats‐Redfern method of thermal analysis was implemented to do the kinetic and thermodynamic calculations. Furthermore, DFT studies were performed to predict geometrical structures and the stability of the compounds. Thorough investigation to evaluate their biological efficacies, docking studies was executed against COVID‐19 main protease (PDB‐7VAH), Dengue virus NS2B/NS3 protease (PDB‐2FOM) and Mycobacterium Tuberculosis (PDB‐5AF3). Apart from this, in silico ADMET studies were also accomplished for elucidation of drug likeness characteristics and the results attained disclose the significant proficiency of synthesized compounds. Besides this, antimicrobial studies were assessed with different microbial strains and result validates cobalt and zinc complexes as most potent against the selected bacterial and fungal strains.