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Keywords
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Antibacterial activity, Cu (II) complexes, Molecular docking, Pyrazolyl borate derivative, X-ray structure
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Abstract
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Abstract
Background: Pyrazolyl borate derivatives are versatile ligands that can be coordinated with
transition metals and formated a variety of different coordination modes. Copper complexes
are highly active in biological applications and have high bioactivity. Because of the above
description and applications, in the present work, synthesis and characterization of pyrazolyl
borate derivative ligands and their Cu(II) complex were reported. The structure of the synthesized
complex was determined by X-ray crystallography. In addition, the antimicrobial activity of the
synthesized compounds along with the molecular docking of them was investigated.
Methods: N-donor pyrazolyl borate derivative ligands abbreviated as K[HB(PzMe2)3] and K[H2B(PzMe2)2]
and their Cu(II) complex were synthesized and characterized. The synthesized ligands and complex were
evaluated for antibacterial activities against the gram-positive (B. subtilis) and the gram-negative (S. enterica)
bacteria. Also, their molecular docking with B. subtilis SMC head domain (PDB ID: 5H67) as the possible
targets was investigated.
Results: The in vitro and in silico results showed, among the investigated compounds, complex
[Cu(H2B(PzMe2)2)(HB(PzMe2)3)] indicated the highest antibacterial activity. Also, the Statistical
analysis showed that the difference between the obtained data was significant.
Conclusion: We have synthesized N-donor pyrazolyl borate derivatives and their copper (II)
complex. Single X-ray results indicated the Cu(II) complex adopted an N5 environment around
the metal center with a distorted square pyramidal geometry. The obtained binding energy of
molecular docking studies is in direct correlation with the in vitro antibacterial studies. Briefly,
the reported Cu (II) complex may be considered as a potential antibacterial candidate.
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