In silico interactions of the components from the Schinus terebinthifolius extract with human Tyrosinase

Abstract

The anti-tyrosinaseactivityof the leaf extractofSchinusterebinthifolius,also knownas Brazilianpeppertree,was eval-uated using multiplein silicoapproaches,such as molecularhomology,moleculardocking,MM-GBSA,moleculardynamics,MM-PBSA,QSAR, and skin permeabilitypredictions.With thesecomputationaltools, the compoundsthat downregulatetyrosi-nase enzymeactivitycould be evaluated,and more potentmoleculescould be identified.The results indicatedthat variouscompounds,especiallyluteolin,are accountablefor the anti-tyrosinaseactivity ofS. terebinthifolius.For cosmeticapplication,furtherstudieswith luteolinare especiallyrecommended,forhavingpresenteda good performanceboth in theoreticalinhibition(30.92kJmol1) and skin permeability(LogKp=6.62 cm1).