Experimental and density functional theory (DFT) methods were used to structurally characterize a new compound, that is, [Zn (mor-ac) 2], which is mor-ac morpholine acetato. It was found through DFT analysis that the active sites of this molecule are mainly the oxygen atoms of carbonyl groups, and distribution of electron happens from the ligand atoms to the metal ion, resulting to the creation of a Zn (II) complex with four coordination bonds. Cytotoxicity results demonstrated that the newly synthesized zinc (II) complex enhances antiproliferative activity in comparison to cisplatin when evaluated on the K562 cell line, outperformed that of cisplatin. Additionally, the binding of new compound with DNA and serum albumin (SA) was studied independently. The title molecule resulted in conformational changes and fluorescence quenching of DNA/SA, suggesting a static quenching mechanism that was further supported by UV–Vis titration. The observations also showed that van der Waals interactions/hydrogen bonds are formed among the small molecule and macromolecules. Confirmation of successful binding with DNA was also determined by electrophoresis assay and viscosity experiment. Computational results (molecular docking, molecular dynamics, and joint quantum mechanics/molecular mechanics approaches) suggested the denaturation of DNA and albumin due to the presence of [Zn (mor-ac) 2] complex and stable groove binding of this molecule to DNA.
