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- W4313530025 endingPage "110392" @default.
- W4313530025 startingPage "110392" @default.
- W4313530025 abstract "The biological activities of 1,4-bis(o-aminobenzyl)-1,4-diazacycloheptane (L) and the copper(II) and nickel(II) complexes, [CuL](ClO4)2 and [Ni(L)(NCMe)2](ClO4)2. NCMe, were investigated. The X-ray structural analysis of the latter complex shows that the nickel(II) ion is in a slightly distorted octahedral coordination environment coordinated by four nitrogen atoms of the ligand with two molecules of acetonitrile in the trans configuration. The binding behavior of the ligand and corresponding Cu(II) and Ni(II) complexes with DNA and acetylcholinesterase (AChE) was investigated by molecular modeling. These studies indicated that the copper complex was bound to the major groove of DNA and polar and non-polar residues located in the active-site gorge (binding site of E2020) of AChE. The binding constants obtained from the molecular docking results showed a remarkably high affinity of the Cu(II) complex to both DNA and AChE compared to the ligand and the nickel(II) complex. Further investigations demonstrated that the synthesized complexes, especially [CuL](ClO4)2, had a strong ability to scavenge DPPH free radicals. The anticancer activity of the ligand and related complexes was also assessed, using the MTT test, which found that the highest activity was observed for [CuL](ClO4)2 against breast cancer (MCF-7) cells." @default.
- W4313530025 created "2023-01-06" @default.
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- W4313530025 creator A5073888395 @default.
- W4313530025 date "2023-03-01" @default.
- W4313530025 modified "2023-10-09" @default.
- W4313530025 title "Molecular docking and biological studies of the Cu(II) and Ni(II) macroacyclic complexes with 1,4-bis(o-aminobenzyl)-1,4-diazacycloheptane, a ligand containing the homopiperazine moiety" @default.
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- W4313530025 doi "https://doi.org/10.1016/j.inoche.2023.110392" @default.
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