In Silico Molecular Modeling and Docking Studies of Aquaporin-3 with Centella Asiatica Active Compound

 

Linda Yulianti*, Restuadi, EtikMardliyati, Kusmarinah Bramono,Hans Joachim Freisleben

Aquaporins (AQPs) are keyfactor in the mechanism of skin hidration as water channel. The most abundant AQP present in the skin and more specifically in plasma membrane of epidermal keratinocytes is Aquaporin 3 (AQP3). Centella asiatica was commonly use in wound healing treatment and in anti aging cosmetic, The biologically active ingredients are triterpenes namely asiatic acid, madecassic acid, asiaticoside, and madecassoside. In this study, we developed a computational model using Autodock4 program to predict possible binding sites and binding energies between Centella asiatica active compounds and AQP3. The protein structure of AQP3 were predicted using Modeller softaware.
Ligands structure were downloaded from chEBI database and converted to PDB file using OpenBabel. Prediction of ligand binding sites were done using Q-Site Finder. Docking studies were done in Autodock4 software. Our result suggested that all ligands that we compared were attached on the same binding site at Alanin 234. However, Asiaticossite and Madecasosside had higher mean binding energies. These higher mean binding energies may be caused by some bonds created by glucose-chain of Asiaticoside and Madecasosside