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Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor

Pituitary adenylate cyclase-activating peptide I receptor (PAC1R) is member of the B class of G protein-coupled seven-transmembrane receptors, with molecular functions associated with neural cell differentiation, regeneration and the inhibition of apoptosis. However, the integrity of the protein str...

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Autores principales: WU, LUSHENG, GUANG, WENHUA, CHEN, XIAOJIA, HONG, AN
Formato: Online Artículo Texto
Lenguaje:English
Publicado: D.A. Spandidos 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4148375/
https://www.ncbi.nlm.nih.gov/pubmed/25069645
http://dx.doi.org/10.3892/mmr.2014.2419
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author WU, LUSHENG
GUANG, WENHUA
CHEN, XIAOJIA
HONG, AN
author_facet WU, LUSHENG
GUANG, WENHUA
CHEN, XIAOJIA
HONG, AN
author_sort WU, LUSHENG
collection PubMed
description Pituitary adenylate cyclase-activating peptide I receptor (PAC1R) is member of the B class of G protein-coupled seven-transmembrane receptors, with molecular functions associated with neural cell differentiation, regeneration and the inhibition of apoptosis. However, the integrity of the protein structure is difficult to be determined in vitro. In the present study, the physicochemical properties of PAC1R were analyzed, the extracellular, transmembrane and intracellular regions were constructed and a three-dimensional structure model of PAC1R was produced using extracellular loop region optimization and the energy minimization homology modeling method. Preliminary studies on the PAC1R protein and ligand interactions used a molecular docking method. The results indicated that the interaction sites of PAC1R were at Ile63, Ser100 and Gln105. These were the sites where the PAC1R combined with a hydrazide small molecule inhibitor. This study provides a theoretical basis for further studies on the model for the development of PAC1R target drugs.
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spelling pubmed-41483752014-08-29 Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor WU, LUSHENG GUANG, WENHUA CHEN, XIAOJIA HONG, AN Mol Med Rep Articles Pituitary adenylate cyclase-activating peptide I receptor (PAC1R) is member of the B class of G protein-coupled seven-transmembrane receptors, with molecular functions associated with neural cell differentiation, regeneration and the inhibition of apoptosis. However, the integrity of the protein structure is difficult to be determined in vitro. In the present study, the physicochemical properties of PAC1R were analyzed, the extracellular, transmembrane and intracellular regions were constructed and a three-dimensional structure model of PAC1R was produced using extracellular loop region optimization and the energy minimization homology modeling method. Preliminary studies on the PAC1R protein and ligand interactions used a molecular docking method. The results indicated that the interaction sites of PAC1R were at Ile63, Ser100 and Gln105. These were the sites where the PAC1R combined with a hydrazide small molecule inhibitor. This study provides a theoretical basis for further studies on the model for the development of PAC1R target drugs. D.A. Spandidos 2014-10 2014-07-24 /pmc/articles/PMC4148375/ /pubmed/25069645 http://dx.doi.org/10.3892/mmr.2014.2419 Text en Copyright © 2014, Spandidos Publications http://creativecommons.org/licenses/by/3.0 This is an open-access article licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License. The article may be redistributed, reproduced, and reused for non-commercial purposes, provided the original source is properly cited.
spellingShingle Articles
WU, LUSHENG
GUANG, WENHUA
CHEN, XIAOJIA
HONG, AN
Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title_full Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title_fullStr Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title_full_unstemmed Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title_short Homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide I receptor
title_sort homology modeling and molecular docking of human pituitary adenylate cyclase-activating polypeptide i receptor
topic Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4148375/
https://www.ncbi.nlm.nih.gov/pubmed/25069645
http://dx.doi.org/10.3892/mmr.2014.2419
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