Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation
文献类型：期刊论文
| 作者 | Jiang,Xuan; Li,Shuxiang; Zhang,Hongbin; Wang,Liang-Liang |
| 刊名 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
 |
| 出版日期 | 2021 |
| 卷号 | 90页码:107405 |
| 关键词 | mu-Opioid receptors (MOR) Biased ligands Molecular docking Hip-hop pharmacophore MD simulation |
| ISSN号 | 1476-9271 |
| DOI | 10.1016/j.compbiolchem.2020.107405 |
| 英文摘要 | Opioids are well known for their potent analgesic efficacy and severe side effects. Studies have shown that analgesic effects are mediated by the downstream G-protein-dependent pathway of the mu-opioid receptor (MOR), and another beta-arrestin-dependent pathway mediates side effects such as respiratory depression, constipation and tolerance etc. TRV130 is a biased ligand for G-protein-dependent pathway, which has high analgesia and has fewer side effects than morphine. In this study, the structure similarity search was performed on the IBSSC database using Oliceridine (TRV130) and PZM21 as templates. The 3D structure-based pharmacophore model was built and combined molecular docking prediction mode was selected to filter out small molecules, Finally, based on affinity prediction, four candidate molecules were obtained. Molecular dynamics simulations explored the detailed interaction mechanism of proteins with small molecules under dynamics. These results suggest that these candidate molecules are potential MOR agonists. |
| WOS记录号 | WOS:000615164600002 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/73081]  |
| 专题 | 中国科学院昆明植物研究所 |
| 作者单位 | 1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China 2.Yunnan Univ, Sch Chem Sci & Technol, Minist Educ, Key Lab Med Chem Nat Resource, Kunming 650091, Yunnan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang,Xuan,Li,Shuxiang,Zhang,Hongbin,et al. Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2021,90:107405. |
| APA | Jiang,Xuan,Li,Shuxiang,Zhang,Hongbin,&Wang,Liang-Liang.(2021).Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation.COMPUTATIONAL BIOLOGY AND CHEMISTRY,90,107405. |
| MLA | Jiang,Xuan,et al."Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation".COMPUTATIONAL BIOLOGY AND CHEMISTRY 90(2021):107405. |
入库方式： OAI收割
来源：昆明植物研究所
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