Spectral, structural, theoretical and docking studies of a Mn(II) complex with an N-4-donor ligand

摘要

The complex [Mn(EMMP)(OAc)(2)]center dot 3H(2)O, [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 R-4(4)(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.