Coupling 6-chloro-3-methyluracil with copper: structural features, theoretical analysis, and biofunctional properties

Area of Science:

• Coordination Chemistry
• Bioinorganic Chemistry
• Materials Science

Background:

• Uracil derivatives are recognized bioactive molecules and versatile ligands.
• Coordination compounds with uracil derivatives exhibit diverse biofunctional properties.
• 6-chloro-3-methyluracil (Hcmu) is an unexplored building block for metal complex synthesis.

Purpose of the Study:

• To synthesize and characterize a new bioactive copper(II) complex using Hcmu.
• To investigate the structural, topological, and H-bonding features of the complex.
• To evaluate the antibacterial and antioxidant activities of the synthesized copper(II) complex.

Main Methods:

• Self-assembly synthesis of the copper(II) complex, [Cu(cmu)2(H2O)2]·4H2O (1).
• Characterization using UV-vis, EPR, fluorescence spectroscopy, cyclic voltammetry, X-ray diffraction, and DFT calculations.
• Bioactivity assessment through molecular docking, ADME analysis, antibacterial, and antioxidant assays.

Main Results:

• A stable crystalline copper(II) complex (1) with a distorted octahedral {CuN2O4} coordination environment was obtained.
• Detailed structural analysis revealed a 0D → 3D H-bonded network with tfz-d topology.
• The complex demonstrated prominent antibacterial effects against E. coli, P. aeruginosa, S. aureus, and B. cereus.

Conclusions:

• The study introduces 6-chloro-3-methyluracil as a valuable building block for bioactive metal complexes.
• The synthesized copper(II) complex exhibits significant antibacterial properties.
• This work expands the family of uracil-derived metal complexes with notable biofunctional applications.