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

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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