Supramolecular structure, spectroscopic, thermal studies and antimicrobial activities of Schiff base complexes

Metal(II) complexes of 4-(((2-hydroxynaphthalen-1-yl) methylene) amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (HL) were prepared, and their compositions and physicochemical properties were characterized on the basis of elemental analysis, with(1)HNMR, UV-Vis, IR, mass spectroscopy and thermogravimetric analysis. All results confirm that the novel complexes have a 1:1 (M:HL) stoichiometric formulae [M(HL) Cl-2] (M=Cu(II)(1), Cd(II)(5)), [Cu(L)(O2NO)(OH2)(2)](2), [Cu(HL)(OSO3)(OH2)(3)] 2H(2)O(3), [Co(HL) Cl-2(OH2)(2)] 3H(2)O(4), and the ligand behaves as a neutral/monobasic bidentate/tridentate forming a five/six-membered chelating ring towards the metal ions, bonding through azomethine nitrogen, exocyclic carbonyl oxygen, and/or deprotonated phenolic oxygen atoms. The XRD studies show that both the ligand and Cu(II) complex (1) show polycrystalline with monoclinic crystal structure. The molar conductivities show that all the complexes are non-electrolytes. On the basis of electronic spectral data and magnetic susceptibility measurements, a suitable geometry has been proposed. The trend in g values (g(11) > g(perpendicular to) > 2.0023) suggest that the unpaired electron on copper has a d(x2) (- y2) character, and the complex (1) has a square planar, while complexes (2) and (3) have a tetragonal distorted octahedral geometry. The molecular and electronic structures of the ligand (HL) and its complexes (1-5) have been discussed. Molecular docking was used to predict the binding between HL ligand and the receptors of the crystal structure of Escherichia coli (E. coli) (3t88) and the crystal structure of Staphylococcus aureus (S. aureus) (3q8u). The activation thermodynamic parameters, such as activation energy (E-a), enthalpy (DH), entropy (Delta S), and Gibbs free energy change of the decomposition (Delta G) are calculated using Coats-Redfern and Horowitz-Metzger methods. The ligand and its metal complexes (1-5) showed antimicrobial activity against bacterial species such as Gram positive bacteria (Bacillus cereus and S. aureus), Gram negative bacteria (E. coli and Klebsiella pneumoniae) and fungi (Aspergillus niger and Alternaria alternata); the complexes exhibited higher activity than the ligand.