Synthesis, characterization, structural elucidation, molecular docking and antidiabetic studies of 1,10-phenanthroline based mononuclear Cu(II) and Zn(II) complexes

Abstract

Three new mononuclear mixed ligand copper(II) and zinc(II) complexes were synthesized having general formulae [Cu (L1) (L2)2] (1), [Cu2 (L3) (L2)2] (2), [Zn (L3)2 (L2)] (3), where L1 = 3, 4-dichloro phenylacetate, L2 = 1, 10-phenathroline and L3 = 2-bromophenylacetate. All the complexes were structurally characterized by FT-IR and single crystal X-ray diffraction analysis. Compound 1 is penta-coordinated where Cu(II) ion is surrounded by 3, 4-dichlorophenyacetate and two 1,10-phenanthroline moities. Compound 2 has hexa-coordinated Cu(II) surrounded by two 1,10-phenanthroline moieties and a 2-bromophenylacetate. Compound 3 is hexa-coordinated Zn(II) complex surrounded by 1,10-phenanthroline and two 2-bromophenylacetate moities. DNA binding mechanism of all complexes was examined by molecular docking studies. Based on molecular bonding results the binding energies for complexes 1–3 were found to be −5.86 kcal/mol, −5.81 kcal/mol and −5.85 kcal/mol, respectively. These stable complexes indicated spontaneous interaction ability with DNA which may have further biological potential. This has been supported by the in-vitro DNA-binding activity of the complexes as well using spectrophotometry. All the complexes were subjected for their anti-diabetic potential. All the complexes exhibited potent inhibitory capability against the α-glucosidase with IC50 values in the range of 2.63–6.19 µM compared with the available marketed drug acarbose (IC50 = 873.34 ± 1.67 µM).