Perpustakaan Digital ITB

Nowadays, the herb’s immunomodulatory products demand and popularity are arising. One of the famous genus plants that have been used as herb immunomodulator is Echinacea. Echinacea purpurea, Echinacea pallida, and Echinacea angustifolia are the species which known has immunomodulator activity. E. purpurea is the most commonly used commercially that has proven the activity of this species. Otherwise, E. pallida has the least studied especially in the activity and toxicity. Cannabinoid receptors are the receptors that can bind to E. pallida compound to give physiological activity. In silico was used as the preliminary method to predict the interaction and also the toxicity of E. pallida compound with Cannabinoid receptor 1. Therefore, this research aimed to predict and analyze the binding energy and interaction of E. pallida as immunomodulator via docking and predict the possible toxicity. The crystal structure of CB1 and AM11542 native ligand was obtained from Protein Data Bank with PDB ID is 5XRA. This crystal structure was redocked using Autodock 4.2.3. Thirty compounds of E. pallida and Endocannabinoid as comparison compound were prepared using GaussView 5.0 and Gaussian 09W software. Then, the docking processes were conducted for test ligand and comparison compound using Autodock 4.2.3 with grid box size (63x63x63) and central of coordinate was (-43.617, 164.787, 306.921). The toxicity predication of E. pallida compound was done using VEGA 1.1.5 Beta 22 software. Based on the results, Cyanidin 3-(6”-malonylglucoside) (-40.92 kJ/mol), 4,5-O-Dicaffeoylquinic acid (-42.43 kJl/mol), Verbascoside (-42.84 kJ/mol), 3,5-O-Dicaffeoylquinic acid (-45.77 kJ/mol), and Echinacin (- 51.51 kJ/mol) were the strongest test compound bind with CB1R with the lowest binding energy. However, Echinacin were predicted to have carcinogenic and hepatotoxicity activity and contribute to ecotoxicity. Thus, further research on safe concentration for human as well as for the environment needed to be done.