Electronic structure and coordination to DNA fragments for coordination compounds of Cu(II) with amino-acids of composition CuA′A″

The MWH method has been used in calculations on the electronic structures of compounds of copper(II) with -amino-acids CuGLY(L-Ser), Cu(L-Alan)(L-Ser), CuGly₂·H₂O, as well as for the free amino-acids: alanine, glycine, and serine. The proper energies and eigenvectors have been derived together with the charges on the atoms, which indicate the mode of coordination in these systems with DNA fragments involving the formation of sandwich complexes, and this provides a qualitative explanation of the differences in antitumor activity between these compounds.Translated, from Teoreticheskaya i'Éksperimental'naya; Khimiya, No. 3, pp. 351–356, May–June, 1985.