# In Silico Perspective on Avobenzone, Octisalate, Octocrylene, Homosalate, and Bemotrizinol as Organic UV Filters Using DFT, TD-DFT, and Molecular Dynamics

## TL;DR

This study uses computational methods to analyze how five common sunscreen chemicals interact with UV radiation and how they behave in water.

## Contribution

The paper provides new insights into the electronic and photochemical behavior of UV filters using DFT, TD-DFT, and molecular dynamics.

## Key findings

- Electronic properties and absorption spectra of five UV filters were calculated using DFT and TD-DFT.
- Solvent effects on UV filters were analyzed using implicit solvent models and molecular dynamics in water.
- The study highlights the photochemical stability and environmental impact of these UV filters.

## Abstract

Ultraviolet radiation
is the leading cause of skin damage, such
as burns, premature aging, and the development of skin cancer. Organic
sunscreens are widely used in the cosmetics industry due to their
ability to absorb ultraviolet radiation and dissipate it as heat.
These compounds can be susceptible to photochemical instability, which
compromises their effectiveness over time and also poses environmental
risks, particularly in aquatic ecosystems. This study investigated
the electronic properties, absorption spectra, and solvent effects
of five widely used organic UV filters: Avobenzone, Homosalate, Octisalate,
Octocrylene, and Bemotrizinol. The analyses were performed through
DFT and TD-DFT calculations. Solvent effects were evaluated using
an implicit solvent model and complemented by molecular dynamics simulations
in an aqueous environment.