Insights on Potential Photoprotective Activity of Two Butylchalcone Derivatives: Synthesis, Spectroscopic Characterization and Molecular Modeling

The development of photoprotective agents presents a growing interest due to skin disorders, e.g., cancer. In order obtain natural-based compounds with potential activity, we promote the synthesis and extensive characterization butylchalcone derivative (E)-3-(4-butylphenyl)-1-(4-methylphenyl)-prop-2-en-1-one (BMP). Moreover, carried out comparative analysis two chalcones bearing methyl (BMP) bromo (BBP) substituent groups (at para position), on respective electronic structures supramolecular arrangement, using density functional theory (DFT). Through theoretical calculations by DFT, it was possible verify its antioxidant property mechanisms free radical scavenging, H-atom transfer (HAT), one-electron (ET), their stabilities. Finally, from chalcone’s transitions in excited state calculated time-dependent (TD)-DFT method as well UV-vis absorption spectra BMP BBP (200–390 nm), is highlight use organic agents.