title: Deciphering the intercalative binding modes of benzoyl peroxide with calf thymus DNA.
abstract: The binding of benzoyl peroxide (BPO), a flour brightener, with calf thymus DNA (ctDNA) was predicted by molecular simulation, and this were confirmed using multi-spectroscopic techniques and a chemometrics algorithm. The molecular docking result showed that BPO could insert into the base pairs of ctDNA, and the adenine bases were the preferential binding sites which were validated by the analysis of Fourier transform infrared spectra. The mode of binding of BPO with ctDNA was an intercalation as supported by the results from ctDNA melting and viscosity measurements, iodide quenching effects and competitive binding investigations. The circular dichroism and DNA cleavage assays indicated that BPO induced a conformational change from B-like DNA structure towards to A-like form, but did not lead to significant damage in the DNA. The complexation was driven mainly by hydrogen bonds and hydrophobic interactions. Moreover, the ultraviolet-visible (UV-vis) spectroscopic data matrix was resolved by a multivariate curve resolution-alternating least-squares algorithm. The equilibrium concentration profiles for the components (BPO, ctDNA and BPO-ctDNA complex) were extracted from the highly overlapping composite response to quantitatively monitor the BPO-ctDNA interaction. This study has provided insights into the mechanism of the interaction of BPO with ctDNA and potential hazards of the food additive.
authors.affiliation: State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang, China.
authors.forename: Kaixin
authors.initials: K
authors.lastname: Xia
authors.affiliation: State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang, China.
authors.forename: Guowen
authors.identifier: http://orcid.org/0000-0003-2447-3729
authors.initials: G
authors.lastname: Zhang
authors.affiliation: School of Biological Sciences, The University of Auckland, Auckland, New Zealand.
authors.forename: Deming
authors.initials: D
authors.lastname: Gong
mesh_terms: D000818:Animals; D001585:Benzoyl Peroxide / Q000737:chemistry*; D001665:Binding Sites; D001667:Binding, Competitive; D057886:Bleaching Agents / Q000737:chemistry*; D002417:Cattle; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D009690:Nucleic Acid Conformation
chemical_list: D057886:Bleaching Agents; D004247:DNA; C427203:calf thymus DNA; D001585:Benzoyl Peroxide
keywords: benzoyl peroxide; calf thymus DNA; intercalation; molecular docking; multi-spectroscopic methods