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Yayınlanmış 1 Ocak 2016 | Sürüm v1
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Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor

Oluşturanlar

  • 1. Univ Athens, Dept Chem, Panepistimiopolis 15771, Greece
  • 2. Natl Hellen Res Fdn, Inst Biol Med Chem & Biotechnol, Athens 11635, Greece
  • 3. Bahcesehir Univ, Sch Med, Dept Biophys, Istanbul, Turkey
  • 4. Bahcesehir Univ, Sch Med, Istanbul, Turkey
  • 5. Univ Athens, Fac Pharm, Dept Pharmacognosy & Nat Prod Chem, Panepistimiopolis 15771, Greece
  • 6. Univ Ioannina, Dept Chem, GR-45110 Ioannina, Greece
  • 7. Univ Crete, Sch Med, Dept Pharmacol, Iraklion 71003, Crete, Greece

Açıklama

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.

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