Spectral, Structural, Theoretical and Docking Studies of a Mn(II) Complex with an N4-Donor Ligand

Abstract

The complex [Mn(EMMP)(OAc)2]·3H2O, [EMMP = N,N′-(ethane-1,2-diyl)bis(1-phenyl-1-{pyridin-2-yl}methanimine] has been prepared and has a distorted square-faced bicapped trigonal prismatic geometry. In the crystal network of the complex, the water molecules form stronger hydrogen bonds than the complex molecules and participate in the formation of R44(8) hydrogen bond motifs. The ability of the complex and its ligand to interact with the biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) has been investigated by docking calculations and compared with that of doxorubicin.