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

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

SUBMITTER: Sun Q 

PROVIDER: S-EPMC9080843 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature