First Pharmacophore Model of CCR3 Receptor Antagonists and its Homology Model‐Assisted, Stepwise Virtual Screening
V Jain, P Saravanan, A Arvind… - Chemical biology & drug …, 2011 - Wiley Online Library
CCR3, a G protein‐coupled receptor, plays a central role in allergic inflammation and is an
important drug target for inflammatory diseases. To understand the structure–function …
important drug target for inflammatory diseases. To understand the structure–function …
Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study
G Kothandan, CG Gadhe, SJ Cho - PloS one, 2012 - journals.plos.org
Chemokine receptors are G protein-coupled receptors that contain seven transmembrane
domains. In particular, CCR2 and CCR5 and their ligands have been implicated in the …
domains. In particular, CCR2 and CCR5 and their ligands have been implicated in the …
Synthesis, binding affinity and structure–activity relationships of novel, selective and dual targeting CCR2 and CCR5 receptor antagonists
A Junker, AK Kokornaczyk, AJM Zweemer… - Organic & …, 2015 - pubs.rsc.org
CCR2 and CCR5 receptors play a key role in the development and progression of several
inflammatory, cardiovascular and autoimmune diseases. Therefore, dual targeting of both …
inflammatory, cardiovascular and autoimmune diseases. Therefore, dual targeting of both …
Rational design of CCR2 antagonists: a survey of computational studies
Importance of the field: CC-chemokine receptor 2 (CCR2) belongs to the GPCR superfamily
and is the primary receptor for monocyte chemoattractant protein-1 (MCP-1), also known as …
and is the primary receptor for monocyte chemoattractant protein-1 (MCP-1), also known as …
Prospective CCR5 small molecule antagonist compound design using a combined mutagenesis/modeling approach
M Metz, E Bourque, J Labrecque… - Journal of the …, 2011 - ACS Publications
The viral resistance of marketed antiviral drugs including the emergence of new viral
resistance of the only marketed CCR5 entry inhibitor, maraviroc, makes it necessary to …
resistance of the only marketed CCR5 entry inhibitor, maraviroc, makes it necessary to …
Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor
Y Xu, H Liu, C Niu, C Luo, X Luo, J Shen… - Bioorganic & medicinal …, 2004 - Elsevier
In the present study, we have used an approach combining protein structure modeling,
molecular dynamics (MD) simulation, automated docking, and 3D QSAR analyses to …
molecular dynamics (MD) simulation, automated docking, and 3D QSAR analyses to …
Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models
G Li, KM Haney, GE Kellogg… - Journal of chemical …, 2009 - ACS Publications
Anibamine, a novel pyridine quaternary alkaloid recently isolated from Aniba sp., has been
found to effectively bind to the chemokine receptor CCR5 with an IC50 at 1 μM in …
found to effectively bind to the chemokine receptor CCR5 with an IC50 at 1 μM in …
Identification of novel series of human CCR1 antagonists
YF Xie, I Sircar, K Lake, M Komandla, K Ligsay… - Bioorganic & medicinal …, 2008 - Elsevier
A hit-to-lead optimization process was carried out on the high throughput screening hit
compound 1 resulting in the identification of several potent and selective CCR1 receptor …
compound 1 resulting in the identification of several potent and selective CCR1 receptor …
Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis
J Wang, M Shu, Y Wang, Y Hu, Y Wang, Y Luo… - Molecular …, 2016 - pubs.rsc.org
CC chemokine receptor 5 (CCR5), a member of G protein-coupled receptors (GPCRs), plays
a vital role in inflammatory responses to infection. Alterations in the expression of CCR5 …
a vital role in inflammatory responses to infection. Alterations in the expression of CCR5 …
Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening
E Kellenberger, JY Springael… - Journal of medicinal …, 2007 - ACS Publications
A three-dimensional model of the chemokine receptor CCR5 has been built to fulfill
structural peculiarities of its α-helix bundle and to distinguish known CCR5 antagonists from …
structural peculiarities of its α-helix bundle and to distinguish known CCR5 antagonists from …