Full
Outline
To identify the potential anti-inflammatory active components in Xixin (Asari Radix et Rhizoma) that inhibit nuclear factor-kappa B (NF-κB) using three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and cell experiments.
Discovery Studio software was employed to construct an optimal 3D-QSAR model based on NF-κB for virtual screening of potential active ingredients in Xixin (Asari Radix et Rhizoma) and to predict their pharmacokinetic (ADMET) properties. Subsequently, AutoDock Vina software was utilized for molecular docking to evaluate the binding affinity of the potential active ingredients with NF-κB pathway targets. A BEAS-2B cell model was established, and in vitro enzyme-linked immunosorbent assay (ELISA) was performed to verify the anti-inflammatory effects of the selected components.
The 3D-QSAR model and ADMET prediction collectively identified five active compounds, including asarinin and sesamin from Xixin (Asari Radix et Rhizoma). Molecular docking results demonstrated that these active compounds exhibited good binding affinity with the NF-κB protein. In vitro cell experiments confirmed that asarinin and sesamin possessed significant anti-inflammatory effects.
The integration of 3D-QSAR modeling, molecular docking and in vitro experimental techniques effectively facilitates the discovery of NF-κB inhibitory components in Xixin (Asari Radix et Rhizoma) and elucidates their pharmacodynamic material basis.
99
18
| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
关闭全屏
No. 86 Xueyuan South Road, Haidian District, Beijing
010-62662699(Operation and Technical Support)
qkjq@cast.org.cn
Copyright © 2025 China Association for Science and Technology. All rights reserved. For all open access content, the relevant licensing terms apply.
Sponsored by the Office of the Leading Group for Cybersecurity and Informatization of CAST, and supported by Science and Technology Review Publishing House
