Synthesis, Structural Calculations and Molecular Docking Studies of a Novel Uracil Derived Organic Molecule

Year 2018, Volume: 46 Issue: 3, 373 - 380, 01.09.2018

Gamze Koz

Abstract

A novel uracil derived compound, (E)-5-((3-chloro-2-hydroxybenzylidene)amino) pyrimidine-2,4(1H,3H)-
dione, was synthesized and characterized using spectroscopic techniques. The interaction of the molecule
with DNA was explored using computational methods which revealed that the molecule could act as a groove
binder. The physicochemical properties of the molecule such as frontier molecule orbitals and chemical reactivity
parameters were also investigated. 

Keywords

Uracil, Schiff base, DNA binding, groove binder, molecular modelling

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