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

P Vijayakrishnan,S Arul Antony,D Velmurugan

doi:10.1016/j.dib.2018.04.040

P Vijayakrishnan, S Arul Antony + Show 1 more

Open Access

https://doi.org/10.1016/j.dib.2018.04.040

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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.

Highlights

A series of some novel copper complexes derived from Biginelli condensation of DHPHS
Text file, graph, figure JASCO UV spectra (200–800 nm),Ubbelohde viscometer, Gel electrophoresis, superoxide dismutase, Schrodinger Maestro 9.9 OPLS-2005 Analyzed DNA binding experiments were performed in Tris–HCl/NaCl buffer (5 mmol LÀ1 Tris–HCl/50 mmol LÀ1 NaCl buffer pH) using DMSO (10%) solution of metal complexes
Titrations were performed for the compound (10–90 ml) and each compound was introduced into CT-DNA solution ( 50 ml) in the viscometer

Summary

Absorption titration experiments

The concentration of CT-DNA was determined from the absorption intensity at 265 nm with ε value of 6620 (mol LÀ1)À1. Absorption titration experiments were made using different concentration of CT-DNA, while keeping the complex concentration constant. Each sample solution was scanned from 200 to 600 nm. Viscosity experiments Viscosity experiments were conducted on the Ub-belohde viscometer, immersed in a water bath maintained at 257 0.1 °C

Antioxidant assay

Findings

Molecular docking studies