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Exploring the Binding Mechanism of Paraquat to DNA by Combination of Spectroscopic, Cellular Uptake, Molecular Docking and Molecular Dynamics Simulation Methods

Abstract

This paper described a detailed investigation on the interaction between Paraquat, an organic herbicide, and DNA using experimental and computational approaches. According to the results arising from the fluorescence spectra, voltammetric measurements and molecular modeling studies; it can be concluded that Paraquat is a minor groove binder of DNA and preferentially binds to A-T rich regions. This was substantiated by displacement studies with Hoechst 33258, a known minor groove binder. In addition, the thermodynamic and molecular modeling parameters showed that hydrophobic interaction via Paraquat inside the DNA minor groove plays a major role in binding. Also, MCF-7 cells were incubated with PQ and the bright fluorescence intensity was observed spread all over the cells. Computational experiments showed that that the most probable mode of action of PQ as DNA binding agent is via intercalation of 4-pyridyl rings between AT base pairs with the linker binding to the minor groove.

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Publication details

The article was received on 15 May 2017, accepted on 03 Oct 2017 and first published on 10 Oct 2017


Article type: Paper
DOI: 10.1039/C7NJ01645J
Citation: New J. Chem., 2017, Accepted Manuscript
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    Exploring the Binding Mechanism of Paraquat to DNA by Combination of Spectroscopic, Cellular Uptake, Molecular Docking and Molecular Dynamics Simulation Methods

    M. Shahlaei, F. Jafari, S. Moradi, A. Nowroozi, K. Sadrjavadi and L. Hosseinzadeh, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ01645J

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