ArticleJournal of molecular modeling2011
Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking.
Article in Journal of molecular modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 47 citations in OpenAlex.
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- Computational modeling and experimental validation of the EPI-X4/CXCR4 complex allows rational design of small peptide antagonists.Communications biology · 2021Article
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- GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease.BMC bioinformatics · 2016Article
- In silico study of subtilisin-like protease 1 (SUB1) from different Plasmodium species in complex with peptidyl-difluorostatones and characterization of potent pan-SUB1 inhibitors.Journal of molecular graphics & modelling · 2016Article
- Rational drug design and synthesis of molecules targeting the angiotensin II type 1 and type 2 receptors.Molecules (Basel, Switzerland) · 2015Review
- Understanding electrostatic and steric requirements related to hypertensive action of AT(1) antagonists using molecular modeling techniques.Journal of molecular modeling · 2014Article
- Discovery of GPCR ligands for probing signal transduction pathways.Frontiers in pharmacology · 2014Review
- Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT(1) and ET(A) receptor antagonists.Acta pharmacologica Sinica · 2013Article
- Molecular dynamics simulations on the Tre1 G protein-coupled receptor: exploring the role of the arginine of the NRY motif in Tre1 structure.BMC structural biology · 2013Article
- Reassessment of the unique mode of binding between angiotensin II type 1 receptor and their blockers.PloS one · 2013Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a comparative account on 3D-structures of human type-1 receptor (AT1) for angiotensin II (AngII), modeled using three different methodologies. AngII activates a wide spectrum of signaling responses via the AT1 receptor that mediates physiological control of blood pressure and diverse pathological actions in cardiovascular, renal, and other cell types. Availability of 3D-model of AT1 receptor would significantly enhance the development of new drugs for cardiovascular diseases. However, templates of AT1 receptor with low sequence similarity increase the complexity in straightforward homology modeling, and hence there is a need to evaluate different modeling methodologies in order to use the models for sensitive applications such as rational drug design. Three models were generated for AT1 receptor by, (1) homology modeling with bovine rhodopsin as template, (2) homology modeling with multiple templates and (3) threading using I-TASSER web server. Molecular dynamics (MD) simulation (15 ns) of models in explicit membrane-water system, Ramachandran plot analysis and molecular docking with antagonists led to the conclusion that multiple template-based homology modeling outweighs other methodologies for AT1 modeling.
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