Combined Kinetic Studies and Computational Analysis on Kojic Acid Analogs as Tyrosinase Inhibitors
AbstractTyrosinase is a key enzyme in melanin synthesis and widely distributed in plants and animals tissues. In mammals, this enzyme is related to pigment production, involved in wound healing, primary immune response and it can also contribute to catecholamines synthesis in the brain. Consequently, tyrosinase enzyme represents an attractive and selective target in the field of the medicine, cosmetics and bio-insecticides. In this paper, experimental kinetics and computational analysis were used to study the inhibition of tyrosinase by analogous of Kojic acid. The main interactions occurring between inhibitors-tyrosinase complexes and the influence of divalent cation (Cu2+) in enzymatic inhibition were investigated by using molecular docking, molecular dynamic simulations and electrostatic binding free energy by using the Linear Interaction Energy (LIE) method. The results showed that the electrostatic binding free energy are correlated with values of constant inhibition (r2 = 0.97).Thus, the model obtained here could contribute to future studies of this important system and, therefore, eventually facilitate development of tyrosinase inhibitors. View Full-Text
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Lima, C.R.; Silva, J.R.A.; de Tássia Carvalho Cardoso, É.; Silva, E.O.; Lameira, J.; do Nascimento, J.L.M.; do Socorro Barros Brasil, D.; Alves, C.N. Combined Kinetic Studies and Computational Analysis on Kojic Acid Analogs as Tyrosinase Inhibitors. Molecules 2014, 19, 9591-9605.
Lima CR, Silva JRA, de Tássia Carvalho Cardoso É, Silva EO, Lameira J, do Nascimento JLM, do Socorro Barros Brasil D, Alves CN. Combined Kinetic Studies and Computational Analysis on Kojic Acid Analogs as Tyrosinase Inhibitors. Molecules. 2014; 19(7):9591-9605.Chicago/Turabian Style
Lima, Carlyle R.; Silva, José R.A.; de Tássia Carvalho Cardoso, Érica; Silva, Edilene O.; Lameira, Jerônimo; do Nascimento, José L.M.; do Socorro Barros Brasil, Davi; Alves, Cláudio N. 2014. "Combined Kinetic Studies and Computational Analysis on Kojic Acid Analogs as Tyrosinase Inhibitors." Molecules 19, no. 7: 9591-9605.