Theoretical Modeling of DNA-Monocationic Lexitropsin Complexation: Influence of Ligand Binding on DNA Curvature

Abstract

A theoretical study is presented on the complexation to DNA of a monocationic lexitropsin. Energetics and the structures of the complexes formed are analyzed for three base pair sequences of a nucleic acid octamer. The influence of the ligand binding on the nucleic acid conformation is analysed in detail. It is found that whereas the uncomplexed nucleic acid segments have very irregular structures with an overall curvature varying between 15° and 20°, the DNA structure becomes more regular and the curvature is strongly reduced upon the binding of a monocationic lexitropsin.