To study the chemical constituents and their inhibitory tyrosinase activities from peel of Passiflora edulis Sims.The compounds were isolated and purified by semipreparative liquid chromatography from alcohol extract of peel of passionfruit,and their chemical structures were identified by spectral techniques and comparison with literature data.Tyrosinase inhibitory activity was detected with tyrosinase kit,and Autodock Vina and Gromacs software were used for molecular docking with tyrosinase.Inositolignan (1),coniferin (2) and syringin (3) were isolated and identified from the peel of P. edulis.It should be pointed out that compound 1 is a new neolignan compound.The inhibition rates of the three compounds on tyrosinase were (27.27±0.79)%,(1.35±0.44)% and (17.04±0.86)%,respectively.Molecular docking showed that the binding energies of the three compounds with tyrosinase protein were -8.3,-6.9 and-6.7 kcal/mol,respectively.Inositolignan had good tyrosinase inhibitory activity and strong binding effects with tyrosinase.The molecular dynamics simulation results showed that the binding of inositolignan ligand-tyrosinase complex was stable.