Molecular docking analysis of curcumin analogues with COX-2
| Autor: | Mario Rowan Sohilait, Winarto Haryadi, Harno Dwi Pranowo |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
030103 biophysics biology Stereochemistry Molecular Docking Analysis Active site molecular docking General Medicine Hypothesis AutoDock curcumin analogues 03 medical and health sciences chemistry.chemical_compound chemistry Docking (molecular) DOCK biology.protein Curcumin Selectivity Autodock |
| Zdroj: | Bioinformation |
| ISSN: | 0973-2063 0973-8894 |
| DOI: | 10.6026/97320630013356 |
| Popis: | Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors. |
| Databáze: | OpenAIRE |
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