Identification and Molecular Mechanism of COX-2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis
文献类型：期刊论文
| 作者 | Su, Rong; Wang, Yue; Tan, Nixia; Wang, Honglun; Dong, Qi |
| 刊名 | BIOMEDICAL CHROMATOGRAPHY
 |
| 出版日期 | 2025 |
| 卷号 | 39期号:6 |
| 关键词 | Anisodus tanguticus COX-2 inhibitors molecular dynamics SPR UPLC-Q-TOF-MS |
| 英文摘要 | Anisodus tanguticus (Maxim.) Pascher has demonstrated remarkable inhibitory effects on cyclooxygenase-2 (COX-2); however, the effective substances and molecular mechanism remain ambiguous. In this study, surface plasmon resonance (SPR) ligand fishing technology coupled with UPLC-Q-TOF-MS analysis were applied to identify two COX-2 binders, atropine and fabiatrin, from A. tanguticus extracts. In vitro assays verified their potent COX-2 inhibitory effects, with IC50 values of 16.63 and 10.66 mM, respectively. To elucidate the molecular mechanism underlying their inhibitory effects, we conducted molecular docking and molecular dynamics simulations. Interaction analysis revealed that both atropine and fabiatrin exhibit strong binding affinity and structural stability with COX-2. Subsequent ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions indicated that atropine and fabiatrin had favorable pharmacokinetic properties and low toxicity, suggesting their potential as anti-inflammatory agents. Notably, this is the first study to demonstrate the inhibitory effect of fabiatrin on COX-2. Overall, the integrated approach developed here provides an efficient and reliable strategy for identifying bioactive components from complex traditional Chinese medicine (TCM) systems, which may offer a new perspective and scientific basis for the research and development of naturally targeted drugs. |
| 源URL | [http://210.75.249.4/handle/363003/62432]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 推荐引用方式 GB/T 7714 | Su, Rong,Wang, Yue,Tan, Nixia,et al. Identification and Molecular Mechanism of COX-2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis[J]. BIOMEDICAL CHROMATOGRAPHY,2025,39(6). |
| APA | Su, Rong,Wang, Yue,Tan, Nixia,Wang, Honglun,&Dong, Qi.(2025).Identification and Molecular Mechanism of COX-2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis.BIOMEDICAL CHROMATOGRAPHY,39(6). |
| MLA | Su, Rong,et al."Identification and Molecular Mechanism of COX-2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis".BIOMEDICAL CHROMATOGRAPHY 39.6(2025). |
入库方式： OAI收割
来源：西北高原生物研究所
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