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Insight of the interaction of Naphthol yellow S with trypsin: experimental and computational techniques

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Abstract

Naphthol yellow S as well as the other synthetic food dyes have been used for colorful food and cosmetics. Since synthetic dyes have side effects on human macromolecules, maybe it is essential to investigate the effects of these colors to get clear information about their harmful impact. Trypsin as a protease plays an essential role in several physiological functions such as digestion and blood coagulation. In this study, the interactions of a synthetic nitro dye, Naphthol yellow S (NYS), with trypsin are analyzed using UV–Vis spectroscopy, fluorescence spectrophotometry, CD, molecular docking, and molecular dynamics simulation techniques. The results obtained by UV–Vis and fluorescence spectroscopy show that NYS has a strong ability to decrease the trypsin absorption and quench trypsin’s intrinsic fluorescence. The fluorescence results also indicate hyperchromism shift and static quenching in the presence of NYS. Furthermore, CD analysis illustrates that NYS might slightly alter the trypsin structure, where NYS addition leads to β-turn and α-helix reduction and an increase in the β-shit content. NYS addition in the trypsin environment decreases the trypsin Vmax value from 0.1 to 0.04 nmol/s. Based on the thermal stability analysis, it could be determined that binding between enzyme and this color (until 0.08 mM of NYS) decreased the Tm point of trypsin by about 7 °C. Molecular dynamics simulation and molecular docking data also confirm some changes in the enzyme’s structure and activity, as obtained during the experimental studies. These results could be a helpful model to get a deeper insight into these synthetic dyes and their impact on the human body and health.

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Authors and Affiliations

  1. Department of Biology, Faculty of Science, Shahrekord University, P. O. Box 115, Shahrekord, Iran

    Elham Yadollahi, Behzad Shareghi & Sadegh Farhadian

  2. Central Laboratory, Shahrekord University, Shahrekord, Iran

    Elham Yadollahi, Behzad Shareghi & Sadegh Farhadian

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  1. Elham Yadollahi
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  2. Behzad Shareghi
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  3. Sadegh Farhadian
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Correspondence to Behzad Shareghi or Sadegh Farhadian.

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Yadollahi, E., Shareghi, B. & Farhadian, S. Insight of the interaction of Naphthol yellow S with trypsin: experimental and computational techniques. J IRAN CHEM SOC 19, 2871–2882 (2022). https://doi.org/10.1007/s13738-022-02497-9

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