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Title
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Copper (II) complexes based bis(pyrazolyl)borate derivatives
as efficient anticancer agents: synthesis, characterization, X‑ray
structure, cytotoxicity, molecular docking and QSAR studies
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Keywords
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Bis(pyrazolyl)borate derivatives , Cu (II) complexes , Crystal structure , Anti-cancer activity , Molecular
docking , QSAR
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Abstract
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Copper-based complexes have various applications in the current era, particularly in the field of pharmaceutical and biochemistry.
Four types of the bis(pyrazolyl) borate-based ligands that abbreviated K[
H2B(Pz)2] (1), K[
H2B(PzMe2)2] (2),
K[
H2B(PzMe3)2] (3), K[
H2B(PzPhMe)2] (4) and their Cu(II) complexes (5–8) were synthesized and characterized by spectroscopic
and analytical tools. An ideal square planar structure of complex (6) was confirmed by single-crystal X-ray crystallography.
The anticancer potential of synthesized ligands and complexes was investigated using MTT assay against MCF-7
cell lines, and among the investigated compounds, complex [Cu(H2B(Pz)2)2] (5) showed the lowest IC50
values. Molecular
docking studies indicated that copper complexes indicate a better binding energy in comparison with free ligands. Complex
[Cu(H2B(PzMe2)2)2] (6) that bound to CDK2 protein and the ligand K[
H2B(PzPhMe)2] (4) that bound to EGFR protein have the
highest binding energy among the investigated compounds. In addition, quantitative structure–activity relationship (QSAR)
studies indicated that EHOMO
and dipole moment is in direct correlation with the obtained IC50
values and strongly effect on
the anticancer cytotoxicity response.
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