Quantum mechanical study of interactions between sunscreen ingredients and nucleotide bases

Area of Science:

• Computational chemistry
• Molecular interactions
• Environmental toxicology

Background:

• Oxybenzone and homosalate are widely used sunscreen agents.
• Understanding their interactions with biological molecules like DNA is crucial for safety assessments.

Purpose of the Study:

• To investigate the molecular interactions between oxybenzone, homosalate, and DNA bases.
• To determine the preferred binding modes (pi-stacked vs. hydrogen-bonded) and their relative stabilities.

Main Methods:

• Density functional theory (DFT) calculations.
• Ab initio quantum chemistry methods.
• Exploration of various basis sets (STO-3G, 6-31G(d), 6-31+G(s)) and functionals (M06-2X).

Main Results:

• Identified low-energy structures for interactions between sunscreen ingredients and DNA bases.
• Binding energies were found to be comparable to Watson-Crick-Franklin base pairing.
• Both pi-stacked and hydrogen-bonded configurations were energetically feasible, with subtle differences depending on computational parameters.

Conclusions:

• Sunscreen ingredients oxybenzone and homosalate can form stable complexes with DNA bases.
• The binding modes and energies suggest a potential for molecular interaction with genetic material.
• Computational methods provide valuable insights into the molecular mechanisms of chemical-DNA interactions.