Perpustakaan Digital ITB

Aging is complex process that involves many factors that cause differences in function and aesthetics on the skin. One of the factors is ultraviolet light which can induce expression of cathepsin g that can increase matrix metalloproteinase which degrade extracellular matix and eventually damage the skin. Some plants such as Curcuma heyneana, Psidium guajava, and Murayya paniculata are traditionally used as cosmetics that have function to protect skin from skin problems. The objective of this study was to predict cathepsin g inhibitory activity and safety of several compounds derived from Curcuma heyneana, Psidium guajava, and Murraya paniculata using in silico method. A total of 34 compounds were grouped based on their origin and functional groups and were assessed by docking method using Autodock application. Five compounds with the lowest free energy estimation representing each functional group were further studied using molecular dynamics simulation method using AMBER application with MM-GBSA calculation method and the compounds toxicity was predicted using ADMET Predictor application. (2-[3-({Methyl[1-(2- Naphthoyl)Piperidin-4-yl] Amino} Carbonyl )-2-Naphthyl ] -1-(1-Naphthyl )-2-Oxo Ethyl phosphonic acid) or KPA used as reference compound and having a binding free energy value of -28.6078 kcal/mol and the candidate compounds having binding free energy value in the range of -12.0316 to -29.8995 kcal/mol. The results of the toxicity prediction showed that the candidate compounds were relatively non-toxic. Based on the data obtained that all candidate compounds were not toxic, and one of the compounds which was guaijaverin had a lower binding free energy compared to reference compounds.