Synthesis, Spectroscopic Characterization, DFT Calculations, Molecular Docking, and Antimicrobial Activities of Novel N' ‐(11 H ‐indeno[1,2‐

ABSTRACT

The ligand N' ‐(11 H ‐indeno[1,2‐ b ]quinoxalin‐11‐ylidene)acetohydrazid (HL) and its complexes with Co(II), Ni(II), Fe(III), Cu(II), Cd(II), Zn(II), and Mn(II) were synthesized with high yields (75% to 90%). The structure ligand and complexes were elucidated by infrared spectroscopy, ¹ H NMR spectroscopy, and mass spectrometry. The composition of new compounds was defined by magnetic measurements and molar conductivity. Furthermore, the complexes are anticipated to exhibit octahedral molecular geometry, based on electronic spectra and magnetic susceptibility tests. Bond lengths and bond angles were examined as an example by the quantum chemical characteristics, and the structural formula was enhanced utilizing the Gaussian09 software. The DFT/B3LYP approach was employed to compute the energy gaps and other essential theoretical characteristics. The synthesized acetyl hydrazone ligand (HL) and its complexes were assessed for their antimicrobial efficacy against Staphylococcus aureus ATCC 6538 [Gram (+ve)], Bacillus subtilis ATCC 6633 [Gram (+ve)], Escherichia coli NRRN 3008 [Gram (−ve)], Pseudomonas aeruginosa ATCC 10145 [Gram (−ve)] bacteria, and Candida albicans EMCC105 (Fungi). The molecular docking was employed to elucidate the interaction between the acetyl hydrazone ligand and its Cd(II) complex with the active sites of the crystal structures of proteins PDB: 3T88, PDB: 3TTZ and PDB: 5V5Z.