Binding interaction of food preservatives with glycosylated DNA: In vitro assessment and computational studies

• Published in: Journal of molecular structure 2025-03, Vol.1324, p.140824, Article 140824
• Main Authors: Emami, Leila, Hoshyar, Somayeh, Bina, Samaneh, Zare, Fateme, Mardaneh, Pegah, Haghshenas, Marziyeh, Poustforoosh, Alireza, Firouzabadi, Negar, Rashedinia, Marzieh
• Format: Article
• Language: English
• Subjects: Citrate; DFT; DNA; Glycation; Potassium sorbate; Simulation; Sodium benzoate
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.140824

•The interaction of some food additive like sodium benzoate (SB), Potassium Sorbate (PS), and sodium dihydrogen citrate (CIT) with DNA and glycosylation DNA was investigated.•All three food additive could interact with DNA, by increased absorption and fluorescence intensity.•SB and PS were found to damage the DNA structure and promote the formation of DNA Amadori products.•All three compounds showed a decrease in migration speed on the agarose gel.•CIT indicated a smeared appearance, DNA strand fragmentation, and cleavage on the agarose gel.•Molecular docking in agreement the in vitro outputs that SB, PS, and CIT could interact to DNA. This work aims to evaluate the interaction between sodium benzoate (SB), potassium sorbate (PS), and sodium dihydrogen citrate (CIT) as food preservatives, individually, as well as in combinations of two and three, with DNA and glycosylation DNA to determine the allowable amount of food additive consumption to mitigate potential harm to human health. Various techniques including UV-Vis absorption, fluorescence spectroscopy, DNA amadori product formation, and agarose gel electrophoresis, were employed to observe these interactions. Furthermore, pioneering molecular docking and molecular dynamics simulations were performed to gain deeper insights into the interactions between these preservative compounds and DNA. It is also noteworthy that there have been no documented biological or computational studies concerning citrate. The results revealed that all three food preservatives could interact with DNA, leading to conformational changes as indicated by increased absorption and fluorescence intensity. Both SB and PS were found to damage the DNA structure and promote the formation of DNA Amadori products. Moreover, all treatment groups exhibited a decrease in migration speed on the agarose gel, suggesting binding to DNA and alterations in the supercoiled form of DNA structure. Interestingly, the groups treated with citrate showed a smeared appearance, DNA strand fragmentation, and cleavage. Molecular docking complemented the in vitro achievement that SB, PS, and CIT could interact with DNA. DFT analysis showed that CIT exhibited the best thermodynamic and kinetic stability compared to other food additives. [Display omitted]