The compound N-[(Z)-furan-2-ylmethylidene]-1,3-benzothiazole-2-carbohydrazone (FMBC) and its Cu (II), Ni (II) and Zn (II) complexes were synthesized and characterized by Mass, FT-IR, NMR, elemental analysis, TGA, ESR and SEM-EDX. Based on spectro-analytical data, geometries have been assigned to the metal complexes in which the FMBC acted as bidentate chelate in its mono dissociated form (pKa = 10.56). HyperChem 7.5 software was used for quantum chemical calculations using semi-empirical method. The eigenvalues of frontier orbitals and their corresponding contour maps of HOMO and LUMO for the title compound were computed by means of single point PM3 method. DNA binding of the synthesized complexes with calf thymus DNA was studied by spectrophotometry, fluorescence and viscosity techniques. From the experimental results, it is found that the complexes bind effectively to CT-DNA through an intercalative mode. Molecular docking studies with host DNA moiety inferred corroborative results for binding affinity of the compounds in accordance with experimental data. IC 50 values calculated from the cytotoxicity studies carried out on HeLa cell line by MTT assay inferred obviously enhanced activity of the metal complexes over unbound free ligand. The candidate compounds screened for antimicrobial activity against bacterial species Bacillus, Escherichia coli, Staphylococcus, Pseudomonas and fungal species Sclerotium rolfsii and Macrophomina phaseolina signified greater potency of metal complexes over free carbohydrazone ligand.

Some novel transition metal [Cu (II), Ni (II) and Co (II)] complexes of nalidixic acid hydrazone have been prepared and characterized by employing spectro-analytical techniques viz: elemental analysis, H-NMR, Mass, UV-Vis, IR, TGA-DTA, SEM-EDX, ESR and Spectrophotometry studies. The HyperChem 7.5 software was used for geometry optimization of title compound in its molecular and ionic forms. Quantum mechanical parameters, contour maps of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and corresponding binding energy values were computed using semi empirical single point PM3 method. The stoichiometric equilibrium studies of metal complexes carried out spectrophotometrically using Job's continuous variation and mole ratio methods inferred formation of 1:2 (ML) metal complexes in respective systems. The title compound and its metal complexes screened for antibacterial and antifungal properties, exemplified improved activity in metal complexes. The studies of nuclease activity for the cleavage of CT- DNA and MTT assay for in vitro cytotoxic properties involving metal complexes exhibited high activity. In addition, the DNA binding properties of Cu (II), Ni (II) and Co (II) complexes investigated by electronic absorption and fluorescence measurements revealed their good binding ability and commended agreement of K values obtained from both the techniques. Molecular docking studies were also performed to find the binding affinity of synthesized compounds with DNA (PDB ID: 1N37) and "Thymidine phosphorylase from E.coli" (PDB ID: 4EAF) protein targets.

No abstract

No abstract

No abstract