Molecular Docking Using Molegro Virtual Docker (Mvd) on Water Extract of Guava Fruit (Psidium Guajava, Linn) and Sweet Orange (Citrus Sinensis, Peels) as Inhibitor on Enzyme Tyrosinase as Positive Control of Whitening Agent

Abstract

We have been molecular docking using Molegro Virtual Docker (MVD) on water extract of guava fruit (Psidiumguajava, Linn) and sweet orange (Citrus sinensis,Peels) as inhibitor on enzyme tyrosinase with ascorbic acid (vitamin C) as positive control to study whitening agent. Based on the previous studies, the main content of the water extract of guava fruit (Psidiumguajava) are 2,6- ihydroxy-3,5-dimethyl-4-0--D-glucopyranosil benzophenone, 3-hydroxy-2-butanone, and vitamin C, while the extract juice of sweet oranges (Citrus sinensis) are limonene, linalol, and vitamin C. In this study the results showed that the main content of the water extract of Psidium guajava fruit have better bond as inhibitor on tyrosinase than Citrus sinensis and vitamin C which can be seen from Moldock score of Psidiumguajava (-107.806) and Citrus sinensis (-76,9593); it meanslower the energyand more stable binding. The IC50 on water extract of guava fruit (psidiumguajava) and sweet orange (Citrus sinensis) were 0.26 mM and 31.07 mM, respectively. The hydrogen bonds of 2, 6-dihydroxy-3, 5-dimethyl-4-0--D- glucopyranosil benzophenone with 5amino acid of tyrosinase were Gly 200, Pro 201 , Gly 196, Phe 197, and Asn 205, while limonen, linalool binding 3 amino acids were Gly 200, Phe 197, and Asn 205. Finally, 3D MVD visualization between main content of guava and sweet orange water extract can be concluded that interaction of guava fruit (psidiumguajava) water extract against tyrosinase was more harmonious and stabil than vitamin C and main content of sweet orange (Citrus sinensis) water extract