研究資料首頁-> 期刊論文
研究資料明細
| 論文名稱 | Investigation on critical structural motifs of ligands for triggering glucocorticoid receptor nuclear migration through molecular docking simulations |
| 發表日期 | 2015-08-14 |
| 論文收錄分類 | SCI |
| 所有作者 | Ya-Lin Liu, Soonmin Jang, Shih-Min Wang, Chiu-Hao Chen and Feng-Yin Li |
| 作者順序 | 第四(以上)作者 |
| 通訊作者 | 否 |
| 刊物名稱 | Journal of Biomolecular Structure and Dynamics |
| 發表卷數 | |
| 是否具有審稿制度 | 是 |
| 發表期數 | |
| 期刊或學報出版地國別/地區 | NATUSA-美國 |
| 發表年份 | 2015 |
| 發表月份 | 8 |
| 發表形式 | 紙本及電子期刊 |
| 所屬計劃案 | 無 |
| 可公開文檔 |
|
| 可公開文檔 |
|
| 可公開文檔 |
[英文摘要] :
The glucocorticoid receptor (GR), a transcription factor regulating gene expression in a ligand-dependent fashion, is known for flexibility in adapting various ligands with their structures ranging from steroid to non-steroid. However, in our previous study, GR shows a stringent discrimination against a set of steroid ligands with highly similar structures for triggering its nuclear migration. In order to resolve this puzzle, we employed molecular docking simulations to investigate the origin of this structural discrimination. By analyzing the docking orientations and the related ligand–GR interaction patterns, we found that the hydrophilicity mismatch between the docking ligand and the GR ligand-binding site is the main cause combined with the steric hindrance and structural rigidness of these steroid ligands. Furthermore, we utilized this knowledge to rationalize how the structure–binding interaction of non-steroid ligands triggers GR nuclear migration with their structures available in Protein Data Bank.
