Perpustakaan Digital ITB

Ultraviolet exposure can cause photoaging toward our skin which is begun by the inflammation on its exposure area. This condition will activate cathepsin L as well as inflammation happened. Cathepsin L is one of the therapeutic target for antiaging that is still developed until now. Three types of plants named tahongai (Kleinhovia hospita), kemiri (Aleurites moluccana), and pegagan (Centella asiatica) are known empiritically in Indonesia as anti-inflammatory drug. The aims of this study were to predict the activities of 31 compounds from tahongai, kemiri, and pegagan as cathepsin L inhibitor and their toxicity level. These 31 compounds were optimized geometrically using Chimera 1.13.1rc and ChemBio 3D Ultra 12.0. Molecular docking interaction was performed using Autodock 4.2.6. on the other hand, molecular dynamic interaction was generated using Amber 18. Furthermore, the interaction analysis were obtained from Ligand Scout 4.2.1 and Biovia Discovery Studio 2017. The toxicity test was performed using ADMET Predictor 7.1. Based on molecular docking and molecular dynamic results????ÿ?±ð?í?????????ð????ð?± !????????-Amyrin, and castiliferol gave the lower binding free energy than schinol as positive control (-27.0925, -28.6813, dan - 26.0037 kcal/mol) and also had interaction with TRP 193, TRP 189, and GLN 19 o?????í±ð????????????????±ãð??¢ð?­ð?ã site which near to triad catalytic residues. Toxicity test was done towards these compounds which included sensitization test, mutagenicity, carcinogenicity, and environmental toxicity. In conclusion????????- Amyrin is the most potential candidate since it gave low binding energy and also had high safety level.