In-silico and in-detail experimental interaction studies of new antitumor Zn(II) complex with CT-DNA and serum albumin

In this study, a novel Zn(II) complex with the formula [Zn(pyrr-ac)(2)] (pyrr-ac: pyrrolidineacetate) was synthesized and characterized through molar conductivity, elemental analysis, H-1 Nuclear Magnetic Resonance (H-1 NMR), UV-Visible spectroscopy, and Fourier transform infrared (FT-IR) methods. B3LYP level of DFT method along with aug-cc-pVTZ-PP/6-311G(d,p) basis set was utilized to perform the geometry optimization and HOMO-LUMO analysis. In addition, MEP, NLO and NBO computations were also performed at the same level of theory. In vitro antitumor activity of the mentioned complex on leukemia cell line, K562, was investigated using the MTT assay which surprisingly revealed the effective antitumor activity of the studied zinc complex. Interaction of this compound with biological macromolecules viz., CT-DNA and BSA was studied via different spectroscopic methods. The results of fluorescence experiment displayed that the metal complex binds to both macromolecules through hydrogen bond (H-bond) and van der Waals (vdW) forces. UV-Vis tests indicated a decline in the absorption spectra of CT-DNA/BSA in the presence of the compound. The interaction was further corroborated for CT-DNA via gel electrophoresis, CD spectroscopy and viscosity experiments and for BSA using CD spectroscopy. Furthermore, molecular docking simulation was done to evaluate the nature of interaction between the aforementioned zinc complex and CT-DNA/BSA. These results were in agreement with experimental findings and demonstrated that the main interaction is hydrogen bonding. The above type of investigations may provide a pathway through which zinc complexes join the anticancer category.