Mercury(II) cyanurate complexes with bidentate N-donor ligands: Synthesis, crystal structures, biological activity, DFT and molecular docking studies

Two new Hg(II) 1,3-dimethylcyanurate (1,3-DMC) complexes with ethylenediamine (en) and 2-(2-aminoethyl) pyridine (aepy), [Hg(1,3-DMC)2(en)] (1) and [Hg(1,3-DMC)2(aepy)] (2) were synthesized. The structural features of the synthesized Hg(II) complexes were assigned using the single crystal X-ray diffraction techniques, Hirshfeld analysis, DFT calculations and other physicochemical techniques. Both structures feature a distorted tetrahedral HgN? coordination sphere, comprising two N-coordinated 1,3-DMC ligands and one bidentate Ndonor ligand. The antimicrobial activities of the complexes were evaluated against E. coli, S. aureus, and B. subtilis. Although the largest inhibition zones were observed against E. coli, both complexes exhibited limited antibacterial activity (MIC >100 ?g/mL for all tested strains) compared with ampicillin. Molecular docking studies explored their interactions with human serum albumin and DNA