STUDI DOCKING POTENSI ECHINACEA PALLIDA SEBAGAI IMUNOMODULATOR

• Main Author: Fildzah, Putri
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/61942
• Institution: Institut Teknologi Bandung

Echinacea pallida is one of the plants from the genus Echinacea that has the potential to be developed as an immunomodulator, but there are still few studies on its activity compared to other species including Echinacea purpurea, and Echinacea angustifolia. Therefore, in this study it is necessary to conduct an in silico study using the molecular docking simulation method as an initial study to see what compounds contained in the Echinacea pallida plant have the potential to be further developed as immunomodulators. This potential was assessed based on the interaction of compounds in the Echinacea pallida plant with several targets involved in immunomodulatory mechanisms, including the cannabinoid receptor type 1 (PDB code 6N4B), cannabinoid receptor type 2 (PDB code 6PT0), A2a receptor (PDB code 6ZDV), and Toll -like receptor 8 (6WML GDP code). Based on the results of an in silico study of the thirty test ligands, cyanidin 3-(6”- malonylglucoside) [ 46.74 kJ/mol], 4,5-O-dicaffeoylquinic acid [ 46.07 kJ/mol], echinacin [ 42.93 kJ/mol], and 3.5-O-dicaffeoylquinic acid [ 37.99 kJ/mol] are four candidate ligands that have affinity for the cannabinoid receptor type 1. 3,5-O-dicaffeoylquinic acid [ 41.88 kJ/mol] has good binding affinity not only to the type 1 cannabinoid receptor but also to the A2A receptor. Of the four test ligand candidates, echinacin is one of the test ligand candidates that has good binding affinity not only to the cannabinoid receptor type 1, but also to the cannabinoid receptor type 2 [ 45.06 kJ/mol], and the A2A receptor [ 42 ,71 kJ/mol]. All thirty test ligands interact weakly with toll-like receptor 8.