Molecular docking studies of 4-ethyl-2-metoxyphenol and 1,3-cyclopentanedione compounds from gemor (Nothaphoebe coriacea) with glucagon like-peptide-1 (GLP-1) receptor
| Autor: | E Suhartono, A Biworo, PB Santosa, SC Siahaan, D Marisa, N Muthmainah, N Komari |
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| Rok vydání: | 2022 |
| Zdroj: | IOP Conference Series: Earth and Environmental Science. 976:012050 |
| ISSN: | 1755-1315 1755-1307 |
| Popis: | Gemor (Nothaphoebe coriacea) is a plant that grows in wetland forests. Many studies have revealed the potential of this plant for health and medicine, among others as an antioxidant, anti-inflammatory, antidiabetic, and others. However, the mechanism is unknown or not yet discovered. Previous studies have shown that gemor bark contains active compounds. One of them is 4-ethyl-2-metoxyphenol (PubChem ID 62465) and 1,3-cyclo pentanedione (PubChem CID 77466) compounds. This research will prove that 2 compounds act as antidiabetic by influencing Glucagon like-Peptide-1 (GLP-1) Receptor. Molecular docking was carried out on 2 these compounds. The protein is taken from RCSB PDB (4ZGM). Ligand and protein preparation, analyzed and visualized docking results were carried out with the Chimera 1.14. Molecular docking using SWISSDOCK. The results show that the 4-ethyl-2-methoxyphenol compound can be bound by 6 residues (SER 84, CYS 85, TRP 87, ALA 92, VAL 95, and Pro 96); 1,3-cyclopentanedione bind by 7 residues (GLY 45, CYS 46, TYR 42, SER 49, CYS 71, VAL 83 and PRO 73). Gibbs energy for 4-Ethyl-2-methoxyphenol and 1,3-Cyclopentanedione, against GLP-1 Receptor each -6.10 kcal/mol and -5.37 kcal/mol. The conclusion is that 4-Ethyl-2-methoxyphenol and 1,3-Cyclopentanedione compound has the potential as an antidiabetic by binding mechanism with residues of GLP-1 receptor. |
| Databáze: | OpenAIRE |
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