Investigating the interaction of the new copper complex with DNA andproteins: synthesis and structural characterization

A new complex of Cu(II), [Cu(AEAE)(L)Br], containing ۲,۲-aminoethylaminoethan-۱-ol(AEAE) and ۴,۴-Bipyridine (L) as ligands were prepared and its spectral (IR), structural propertiesand molar conductivity were investigated. The AEAE ligand acts as an N۲O- donor in this complexby forming two five-membered chelate rings. The Cu(II) ion has a CuN۳OBr environment whichproves that the coordination number of the compound is ۵ (Figure ۱). The Geometry optimizationwas performed using Gaussian ۰۹ software. The Protein Data Bank (PDB) files ۴r۵y, ۳ai۸, ۵cdn,۳c۰z, ۲bx۸, ۱peo, ۳qfa, ۱njb, ۴gfh for the nine receptors, BRAF kinase, CatB, DNA gyrase,HDAC۷, rHA, RNR, TrxR, TS, Top II, respectively, used in this research were obtained from thePDB [۱]. The Hermes visualizer in the Gold Suite was used to further prepare the metal complexand the receptors for docking. The optimized complex was used for the docking studies. The resultsare reported in terms of the values of fitness which means that the higher the fitness the better thedocked interaction of the compound (Figure ۲). The fitness score of the complex withCatB(Protein) is higher than the fitness score of doxorubicin [۲].

Keywords:

Protein , Copper , Structural characterization , Doxorubicin