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Issue 36, 2018, Issue in Progress
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Studies of the binding properties of the food preservative thiabendazole to DNA by computer simulations and NMR relaxation

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Abstract

Thiabendazole (TBZ) is a commonly used food preservative and has a wide range of anthelmintic properties. In this study, computer simulations and experiments were conducted to investigate the interaction mechanism of TBZ and herring sperm DNA (hsDNA) at the molecular level. Molecular docking showed that TBZ interacted with DNA in groove mode and bound in A-T and C-G base pair regions. Molecular dynamics (MD) was used to evaluate the stability of the TBZ–DNA complex and found that the three phases in MD and the hydrogen bonds helped maintain the combination. NMR relaxation indicated that TBZ had a certain affinity to hsDNA with a binding constant of 462.43 L mol−1, and the thiazole ring was the main group bound with DNA. Results obtained from fluorescence experiments showed that the binding of TBZ and hsDNA was predominantly driven by enthalpy through a static quenching mechanism. Circular dichroism and viscosity measurements proved the groove binding mode. The FTIR results clarified the conformational changes of DNA, that the DNA helix became shorter and compact, and the DNA structure transformed from B-form to A-form.

Graphical abstract: Studies of the binding properties of the food preservative thiabendazole to DNA by computer simulations and NMR relaxation

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Publication details

The article was received on 30 Apr 2018, accepted on 24 May 2018 and first published on 04 Jun 2018


Article type: Paper
DOI: 10.1039/C8RA03702G
RSC Adv., 2018,8, 20295-20303
  • Open access: Creative Commons BY-NC license
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    Studies of the binding properties of the food preservative thiabendazole to DNA by computer simulations and NMR relaxation

    Q. Sun, Z. Suo, H. Pu, P. Tang, N. Gan, R. Gan, Y. Zhai, X. Ding and H. Li, RSC Adv., 2018, 8, 20295
    DOI: 10.1039/C8RA03702G

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