Keywords
1
10-phenanthroline
crystal structure
BFDH morphology
molecular docking.
How to Cite
Abstract
A copper (II) coordination polymer, [Cu(phen)(bdc)]n, was synthesized and characterized using single-crystal X-ray diffraction, BFDH crystal morphology analysis, and molecular docking calculations. The main objective was to determine its crystal structure and Cu (II) coordination environment and to examine its interactions with selected bacterial proteins. In the crystal structure, the Cu (II) centre is coordinated by two nitrogen atoms of the chelating 1,10-phenanthroline ligand and oxygen atoms of benzene-1,2-dicarboxylate (bdc2-). The bdc2- ligands bridge neighbouring Cu (II) centres, producing an extended coordination-polymer structure. BFDH calculations showed a distinct polyhedral crystal morphology defined by several crystallographic faces. Molecular docking was carried out using PBP2a, FtsZ, PBP3, and GyrB from S. aureus, B. subtilis, P. aeruginosa, and E. coli, respectively. The calculated binding affinities ranged from -7.1 to -9.4 kcal/mol. Hydrogen bonding, electrostatic, aromatic, hydrophobic, and van der Waals interactions contributed to the stabilization of the complexes.References
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