利用自由配体的NMR和X-射线数据来建立更好的靶向药物血管紧张素II 1型G蛋白偶联受体

Title:Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor

Volume: 23 Issue: 1

Author(s): Tahsin F. Kellici, Dimitrios Ntountaniotis, Eftichia Kritsi, Maria Zervou, Panagiotis Zoumpoulakis, Constantinos Potamitis, Serdar Durdagi, Ramin Ekhteiari Salmas, Gizem Ergun, Ebru Gokdemir and Maria Halabalaki, Ioannis P. Gerothanassis, George Liapakis, Andreas Tzakos and Thomas Mavromoustakos

Affiliation:

关键词: 血管紧张素II 1型受体拮抗剂，构象分析，核磁共振，分子建模，沙坦类药物，X射线，G蛋白偶联受体，血管紧张素Ⅱ1型受体。

摘要: The angiotensin II type 1 receptor (AT₁R) has been recently crystallized. A new era has emerged for the structure-based rational drug design and the synthesis of novel AT₁R antagonists. In this critical review, the X-ray crystallographic data of commercially available AT₁R antagonists in free form are analyzed and compared with the conformational analysis results obtained using a combination of NMR spectroscopy and Molecular Modeling. The same AT₁R antagonists are docked and compared in terms of their interactions in their binding site using homology models and the crystallized AT₁R receptor. Various aspects derived from these comparisons regarding rational drug design are outlined.

Cite this article as:

Tahsin F. Kellici, Dimitrios Ntountaniotis, Eftichia Kritsi, Maria Zervou, Panagiotis Zoumpoulakis, Constantinos Potamitis , Serdar Durdagi, Ramin Ekhteiari Salmas, Gizem Ergun, Ebru Gokdemir and Maria Halabalaki, Ioannis P. Gerothanassis, George Liapakis, Andreas Tzakos and Thomas Mavromoustakos , Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor, Current Medicinal Chemistry 2016; 23 (1) . https://dx.doi.org/10.2174/0929867323666151117122116