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Angiotensin II Type 1 Receptor Homology Models: A Comparison Between In Silico and the Crystal Structures

  • Tahsin F. Kellici
Protocol
Part of the Methods in Molecular Biology book series (MIMB, volume 1824)

Abstract

For many years structural studies of the angiotensin II type 1 receptor (AT1R) solely relied on mutagenesis experiments combined with homology modeling. The recent publication of the co-crystallized structures of AT1R with the antagonists ZD7155 and olmesartan allows comparative studies. In this chapter the binding modes of olmesartan in the crystal structures and the homology models are compared utilizing mutagenesis data. The obtained results suggest that both homology and crystal structures should be used for future rational drug design. Of paramount importance are these co-crystallized structures or homology models to be simulated in a lipid bilayer environment that mimics the biological.

Key words

Angiotensin II type 1 receptor Homology modeling Induced fit docking Quantum-polarized ligand docking Molecular dynamics 

Notes

Acknowledgment

T.K. is extremely grateful to Prof. Thomas Mavromoustakos for his supporting and funding.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Tahsin F. Kellici
    • 1
  1. 1.Division of Organic Chemistry, Department of ChemistryNational and Kapodistrian University of Athens, Panepistimiopolis ZografouAthensGreece

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