Add time:08/09/2019         Source:sciencedirect.com

In this work, (E)-2-((2-butyl-4-chloro-1H-imidazol-5-yl)methylene)-N-methylhydrazine-carbothioamide (L) and its Cu(II), Ni(II) and Mn(II) complexes were synthesized. The ligand (L) characterized by 1H, 13C NMR, IR, HRMS and UV-Visible techniques and theoretical calculations have been performed at DFT level of theory using B3LYP functional and 6-31G (d, p) as a basis set. The molecular geometrical parameters, frontier molecular orbital energies (HOMO, LUMO) and their energy gap (ΔE = 0.1009 eV) have been calculated. The complexes were characterized by spectroscopic techniques like FT-IR, HRMS, UV, EPR, Powder X-Ray diffraction and cyclic voltammetry studies. All the compounds show good activity against Staphylococcus aureus. When compared to the L and Mn(II)-L complex, Cu(II)-L and Ni(II)-L complexes were found to have more antioxidant activity by DPPH method. Compound inhibited the proliferation of MDA-MB231 cell lines, in dose dependent manner, Cu(II)-L, Ni(II)-L and Mn(II)-L complexes shows IC50 values 60, 100 and 150 μM with 48.2, 44.8 and 41 percentage cell death respectively. All the synthesized compounds well occupy in the catalytic triad and adenine-binding site, of β-ketoacyl-acyl carrier protein synthase III enzyme (PDB ID: 1MZS). Synthesized compounds also well occupied into the helix 12 (formed by residue Asp538, Leu539, Gly542, Met543) of the human estrogen receptor (PDB ID: 3ERT). The molecular docking results also provided some useful information for the future design of more potent inhibitors.

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