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Related Experiment Videos

The effect of para-substituted benzaldehyde derivatives with push/pull electron groups on the conformation of bovine

Long Sun1, Wenze Li1, Xingyu Zhu1

  • 1School of Chemical and Environmental Engineering, Anhui Polytechnic University, Wuhu, Anhui 241000, China.

Journal of Hazardous Materials
|May 16, 2025
PubMed
Summary

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Excessive intake of 4-hydroxybenzaldehyde (4-HBzH) and 4-nitrobenzaldehyde (4-NBzH) can harm organisms. This study reveals 4-NBzH is more toxic and binds stronger to proteins than 4-HBzH, offering insights into benzaldehyde derivative hazards.

Area of Science:

  • Biochemistry
  • Toxicology
  • Computational Chemistry

Background:

  • 4-hydroxybenzaldehyde (4-HBzH) and 4-nitrobenzaldehyde (4-NBzH) are industrial intermediates with potential toxicity.
  • Understanding their interaction with biological systems is crucial for risk assessment.

Purpose of the Study:

  • To investigate the toxicological effects and interaction mechanisms of 4-HBzH and 4-NBzH with bovine serum albumin (BSA).
  • To assess the toxicity of these compounds using a model organism.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Multispectral techniques (e.g., fluorescence spectroscopy).
  • Molecular docking and simulation.
  • Toxicity testing on *Brachionus calyciflorus* (rotifers).
Keywords:
Benzaldehyde derivativesBovine serum albuminBrachionus calyciflorus PallasMolecular dockingToxicological effect

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Main Results:

  • The interaction between 4-NBzH/4-HBzH and BSA is characterized by static quenching, with 4-NBzH exhibiting stronger binding affinity (Ka: 6.30 × 104 M-1) than 4-HBzH (Ka: 5.96 × 104 M-1).
  • Binding involves hydrogen bonding, hydrophobic interactions, and van der Waals forces.
  • Toxicity tests showed 4-NBzH has a lower LC50 (8.36 mg/L) than 4-HBzH (12.13 mg/L), indicating higher toxicity.
  • Electron-withdrawing substituents enhance benzaldehyde derivative hazard.

Conclusions:

  • 4-NBzH poses a greater toxicological risk than 4-HBzH due to stronger protein binding and higher acute toxicity.
  • The study provides a theoretical basis for understanding and preventing hazards associated with benzaldehyde derivatives.