Mn(II) ions were synthesized from the ligand [4,4′-((((ethane-1,2-diylbis(oxy)) bis(2,1-phenylene))bis(methanylylidene))bis(azanylylidene))diphenol]ethane (H 2 L) derived from the condensation of bisaldehyde and 4-aminophenol. Microanalysis, magnetic susceptibility, infrared, 1 H NMR and mass spectroscopies, molar conductance, X ray powder diffraction and thermal analysis were used to confirm the structure of the synthesized chelates. According to the data obtained, the composition of the 1:1 metal ion-bis-Schiff base ligand was foundand Mn(II), n = 2; Fe(III), n = 3). Magnetic susceptibility measurements and reflectance spectra suggested an octahedral geometry for the complexes. Central metals ions and bis-Schiff base coordinated together via O2 and N2 donor sites which as evident from infrared spectra. The Gaussian09 program was applied to optimize the structural formula for the investigated Schiff base ligand. The energy gaps and other important theoretical parameters were calculated applying the DFT/B3LYP method. Molecular docking using AutoDock tools was utilized to explain the experimental behaviour of the Schiff base ligand towards proteins of Bacillus subtilis (5 h67), Escherichia coli (3 t88), Proteus vulgaris (5i39) and Staphylococcus aureus (3ty7) microorganisms through theoretical calculations. The docked protein receptors were investigated and the energies of hydrogen bonding were calculated. These complexes were then subjected to in vitro antibacterial studies against several organisms, both Gram negative (P. vulgaris and E. coli) and Gram positive (S. pyogones and B. subtilis). The ligand and metal complexes exhibited good microbial activity against the Gram-positive andGram-negative bacteria.KEYWORDS bioinorganic chemistry, bis-Schiff base ligand, in vitro biological activity, IR spectroscopy, metal complexes, thermal analysis