Synthesis, characterization, molecular dockingand DFT calculation of a copper(II) mixed-ligand complex

A mixed-ligand complex ([۱]) consisting of [Cu(NO۳)۲].۳H۲O, [۲,۴,۶-trihydrazineyl-۱,۳,۵-triazine] (THT), and Pyridine-۲,۶-dicarboxylic acid (PDCA) was synthesized and characterizedusing FT-IR spectroscopy and CHN analysis. The complex [Cu(THT)(PDC)] possesses a uniquecombination of ligands and has potential applications in coordination chemistry. The complexhas a distorted squarepyramidalgeometry (τ = ۰.۲۲) with a CuN۳O۲ environment, where THTacts as a bidentate ligand and PDC acts as a tridentate ligand, binding to the metal atom throughone nitrogen atom and two oxygen atoms as shown in Fig)۱). The thermodynamic stability of thecomplex was investigated using DFT([۲]). Based on the obtained reaction values, thecalculations demonstrate that the reaction products have achieved a higher level of stability, witha difference of (-۰.۰۰۳۰۵۴) Hartree, compared to the initial substances. This result is presented inTable (۱).The biological activity of the complex and its ability to interact withbiomacromolecules were investigated through docking calculations ([۳]). The results indicatethat the complex has a similar activity to doxorubicin in the interaction with B-DNA (Major) andCatB protein, as presented in Table )۲(.

کلیدواژه ها:

Triazine ، Mixed-ligand ، Molecular docking ، DFT ، Coordination chemistry