Synthesis, structural, spectral, and anticancer activity by computational molecular docking studies of the complexes [M(II)(Th)2(H2O)4] M(II) = Cd(II), Ni(II), Mn(II) and Cu(II); Th: Theophyllinate.

Abstract The aqua theophyllinate complexes of general formula [M(II)(Th) 2 (H 2 O) 4 ] M(II) = Cd(II), Ni(II), Mn(II) and Cu(II), Th: theophyllinate, were prepared and characterized by the X-Ray diffraction analysis using the Fox program, infrared, UV–visible and TGA/DTA. These complexes were crystallized in the monoclinic system (P 2 1 /C). Moreover, the asymmetric unit of complexes contains one-half metal ion, one theophillinate anion and two coordinated water molecules. The intermolecular hydrogen bonds: O H⋯O, O H⋯N interactions are together playing a vital role in the stabilization of the crystal packing of all theophyllinate complexes. Additionally, molecular modelings of prepared complexes were investigated to study the expected anticancer activities of the prepared complexes. The results of molecular docking show that the complexes have a good affinity towards the protein kinase CK2. Graphical abstract Image 1096 Highlights • The complexes of general formula [M(II)(Th)2(H2O)4] M(II) = Cd(II), Ni(II), Mn(II) and Cu(II) were prepared and characterized. • The Metal cations have a slightly distorted octahedral geometry. • The structure of complexes was determined by X-Ray diffraction analysis using the Fox program. • Docking study was performed using receptor (protein kinase CK2) as a target for anticancer activity. [ABSTRACT FROM AUTHOR]