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. 2018 Apr 14:19:817-825.
doi: 10.1016/j.dib.2018.04.040. eCollection 2018 Aug.

Structural data of DNA binding and molecular docking studies of dihydropyrimidinone transition metal complexes

P Vijayakrishnan  1   2 , S Arul Antony  1   2 , D Velmurugan  3
Affiliations

Structural data of DNA binding and molecular docking studies of dihydropyrimidinone transition metal complexes

P Vijayakrishnan et al. Data Brief. .

Abstract

A series of some novel copper complexes derived from Biginelli condensation of DHPHS. The ligand and its transition metal complexes show more antimicrobial activities which was substantiated by molecular docking studies. Transition metal complexes four possess antioxidant properties supported by the DNA-binding, cleavage, and viscosity measurement (Prasad et al., 2011) [1]. The in Silicon DNA binding reveals copper complex is bound to be Minor groove and other manganese, cobalt, nickel complexes are bound to the Major groove portion of DNA through hydrogen bonds and hence copper (II), manganese (II), cobalt (II), nickel (II) complexes are called Minor groove and Major groove binder respectively. The DNA cleavage studies of metal complexes presented more protruding activity in the attendance of H2O2 associated to that in the absence of H2O2. In continuance of our ongoing research on DNA binding and cleavage happenings of transition metal complexes, in this paper we obtainable the synthesis, characterization and DNA cleavage activities.

Keywords: 4-aminoantipyrine; Antioxidant; DHPHs; DNA binding; DNA cleavage; Molecular docking.

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Figures

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Graphical abstract
Fig. 1
Fig. 1
Absorption spectra of [Cu (C24H25N5O3)2]Cl2 complex in buffer pH=7.2 at 25 °C the addition of CT-DNA. Arrows indicates the changes in absorbance corresponding with increasing in the DNA concentration.
Fig. 2
Fig. 2
Effect on relative viscosity of CT-DNA under the influence of increasing amount of.
Fig. 3
Fig. 3
Melting curves of CT-DNA in the absence and presence of copper complex.
Fig. 4
Fig. 4
Changes in the agarose gel electrophoretic pattern of calf-thymus DNA induced by H2O2 and metal complexes: DNA alone (lane 1); DNA+[CuL2]Cl2+H2O2 (lane 2); DNA[NiL2]Cl2+H2O2 (lane 3); DNA+[CoL2]Cl2+H2O2 (lane 4); DNA+[MnL2]Cl2+H2O2 (lane 5).
Fig. 5
Fig. 5
Superoxide dismutase activity of Metal(II) complexes in (µmol dm−3).
Fig. 6
Fig. 6
Hydrophobic and residue of hydrogen bond interaction of copper complex With Staphylococcus aureus bacterial protein shown in (a) ligplot(b) 3D view.
Fig. 7
Fig. 7
Hydrophobic and residue of hydrogen bond interaction of copper complex with Candida albican fungal protein (a) ligplot (b) 3D view.
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References

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