ABSTRACT Transition metal complexes of the type M( HL ) 2 (H 2 O) 2 and Hg( HL ) 2 , where M = Fe(II), Zn(II), and Cd(II) and HL = 2,4‐dichloro‐6‐(( o ‐tolylimino)methyl)phenol (derived from condensation of 3,5‐dichlorosalicylaldehyde with o ‐toluidine), were synthesized and characterized using various techniques, UV–visible, FT‐IR, NMR, x‐ray diffraction (XRD), elemental analysis, magnetic measurement, thermogravimetric analysis (TGA), and density functional theory (DFT) analysis. The coordination mode of the ligand with metal(II) ions was determined by spectroscopic and DFT analysis, which suggest that ligand ( HL ) exhibit bidentate behavior, coordinating through the N and O atoms in metal complexes ( 1–4 ). Additionally electronic spectra, and DFT optimized data, indicate that the Hg(II) complex adopts a tetrahedral geometry, while the Zn(II), Cd (II), and Fe (II) complexes exhibit a distorted octahedral geometry. TGA of complexes ( 1–3 ) indicated the presence of water molecules coordinated to the central metal ions (Fe 2 + , Zn 2 + , and Cd 2 + ). Conductivity measurements further supported the non‐electrolytic nature of the metal complexes. The biological significance of the ligand ( HL ) and synthesized metal complexes ( 1‐4 ) was subsequently assessed through molecular docking studies targeting the active site of the receptor proteins (IT9U, 2RHL, 3PL3, and 5UIV). The docking results showed a strong correlation with the experimentally observed antimicrobial activity. In silico ADMET analysis indicated favorable pharmacokinetic profiles, suggesting potential for development as novel antimicrobial agents with desirable oral drug‐like properties. The antibacterial activities of the compounds were evaluated in comparison with the standard drug ciprofloxacin, while their antifungal activities were assessed against the reference antifungal drug fluconazole. The synthesized Schiff base ligand ( HL ) and its associated metal(II) complexes exhibited antibacterial and antifungal activities, demonstrating that complexes ( 1‐4 ) possess substantial biological effectiveness toward various strains, including Escherichia coli , Bacillus subtilis , Aspergillus flavus , Candida albicans , and Aspergillus niger .
Amin et al. (Sun,) studied this question.