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.
