Preparation, Characterization, DFT Calculations, Antibacterial and Molecular Docking Study of Co(II), Cu(II), and Zn(II) Mixed Ligand Complexes

In the present work, complexes of cobalt(II), copper(II), and zinc(II), 2-amino-4-methylpyrimidineand, 2,3-diaminopyridine were successfully prepared characterized using elemental analysis, UV-visible, FTIR spectroscopy, as well magnetic susceptibility measurements, molar conductance, TGA X-ray diffraction. From spectral data, formulae [M(L1)(L2)Cl2(H2O)] (where L1 = AMPY (2-amino-4-methylpyrimidine) L2 DAPY(2,3-diaminopyridine)) M Co(II) (2), Cu(II) Zn(II)) for metal have been proposed. The geometric structures mixed-ligand found to be octahedral around ions, XRD patterns showed monoclinic crystal systems with space group P21. mode bonding was pentacoordinate Cu hexacoordinate Zn Co. Different features may result from fact that not all molecules same electron distribution. For example, Co larger densities in at least one chlorides HOMO compared Cu, which has a small distribution on chloride. Thermal analysis indicated are stable up about 88 °C thermodynamically favored overlapped chemical reactions. Excellent antibacterial antifungal activity shown by three synthesized forms complexes. Zn(II) complex had high level antioxidant DPPH scavenging 91.5%, whereas low potential (16.5%). docking tests also compounds good binding energy levels (7.2–7.9 kcal mol?1). this reason, can easily fit receptor protein’s catalytic sites. However, is more active.