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

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.