AI Article Synopsis
- β-Arbutin is a natural compound with skin-whitening effects but can cause allergic reactions and cancer risks due to hydroquinone release during use.
- The study assessed four compounds for their ability to inhibit tyrosinase, an enzyme involved in melanin synthesis, using enzyme kinetics and molecular simulations.
- Results indicated that compounds 1, 3, and 4 had competitive inhibition, with compound 3 showing the strongest binding and stability, making it a promising candidate for developing safer skin-whitening agents.
Article Abstract
β-Arbutin, a natural glucoside hydroquinone derivative known for its skin-whitening properties through tyrosinase inhibition in melanin synthesis, may pose potential risks of allergy and carcinogenicity due to the release of hydroquinone during use. This study explores the inhibitory effects of phenyl-β-D-pyranoglucoside (compound 1), 4-methoxyphenyl-β-D-pyranoglucoside (compound 2), 4-hydroxymethylphenyl-β-D-pyranoglucoside (compound 3), and β-arbutin (compound 4) on tyrosinase using enzyme kinetics, molecular docking, and molecular dynamics simulations. Results show compounds 1, 3, and 4 exhibit competitive inhibition, while compound 2 shows mixed inhibition. Docking analysis reveals phenyl rings of all compounds interact with the enzyme's active site, with compound 3 forming a metal bond with copper ions. MD simulations indicate high stability for compounds 2, 3, and 4, with compound 3 showing the lowest RMSD and compact Rg, suggesting stronger binding. Compound 1 is less stable and less inhibitory. These insights are valuable for designing effective tyrosinase inhibitors.
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