Interactions between polycyclic musks and human lactoferrin: Multi-spectroscopic methods and docking simulation.

Area of Science:

• Environmental Chemistry
• Molecular Toxicology
• Biochemistry

Background:

• Galaxolide (HHCB) and Tonalide (AHTN) are pseudo-persistent pollutants found in human breast milk, raising concerns about infant exposure.
• These compounds are linked to DNA damage, endocrine disruption, and organ toxicity.

Purpose of the Study:

• To investigate the molecular mechanisms of HHCB and AHTN interaction with human lactoferrin (HLF).
• To understand how these interactions may indirectly harm infants through HLF.
• To provide theoretical support for mother-and-child health risk assessments.

Main Methods:

• Computational simulations including molecular docking and kinetic studies.
• Spectroscopic methods: fluorescence quenching, time-resolved fluorescence, 3D fluorescence, UV-Vis absorption, FTIR, and circular dichroism.
• Antimicrobial activity assays.

Main Results:

• HHCB and AHTN bind to HLF, forming 1:1 complexes through static quenching and non-radiative energy transfer.
• These interactions alter the secondary structure and peptide backbone of HLF.
• Polycyclic musks decrease HLF's antimicrobial activity.

Conclusions:

• HHCB and AHTN interact with HLF at a molecular level, changing its structure and function.
• These findings elucidate potential toxicity pathways for infants exposed to polycyclic musks via breast milk.
• The study provides a molecular basis for assessing health risks to mother and child.