In silico studies for the interaction of tumor necrosis factor-alpha (TNF-α) with different saponins from Vietnamese ginseng (Panax vietnamesis)
| Autor: | Hai V. Nong, Manh D. Le, Hoang X. Trinh, Oanh T. P. Kim |
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| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
chemistry.chemical_classification Chemistry medicine.medical_treatment In silico General Medicine Pharmacology musculoskeletal system complex mixtures carbohydrates (lipids) 03 medical and health sciences Binding ability Ginseng 030104 developmental biology Cytokine Majonoside R2 Triterpene parasitic diseases medicine Tumor necrosis factor alpha Binding site |
| Zdroj: | Biophysics and Physicobiology. 13:173-180 |
| ISSN: | 2189-4779 |
| Popis: | Tumor necrosis factor-alpha (TNF-α) is a cytokine that plays an important role in inflammatory process and tumor development. Recent studies demonstrate that triterpene saponins from Vietnamese ginseng are efficient inhibitors of TNF-α. But the interactions between TNF-α and the saponins are still unclear. In this study, molecular docking and molecular dynamics simulations of TNF-α with three different triterpene saponins (majonoside R2, vina-ginsenoside R1 and vina-ginsenoside R2) were performed to evaluate their binding ability. Our results showed that the triterpene saponins have a good binding affinity with protein TNF-α. The saponins were docked to the pore at the top of the "bell" or "cone" shaped TNF-α trimer and the complexes were structurally stable during 100 ns molecular dynamics simulation. The predicted binding sites would help to subsequently investigate the inhibitory mechanism of triterpene saponins. |
| Databáze: | OpenAIRE |
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