Mapping histamine H<sub>4</sub>receptor–ligand binding modes

Schultes, Sabine; Nijmeijer, Saskia; Engelhardt, Harald; Kooistra, Albert J.; Vischer, Henry F.; Esch, Iwan J. P. de; Haaksma, Eric E. J.; Leurs, Rob; Graaf, Chris de

doi:10.1039/c2md20212c

Cited by 29 publications

(55 citation statements)

References 72 publications

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“…In a study of Schultes et al the binding mode of substituted and unsubstituted indolecarboxamides and 2-aminopyrimidines were reported [47]. They built separate H4R homology models using H1R or the β2-adrenergic structures.…”

Section: H4 Receptormentioning

confidence: 99%

Structure-based discovery and binding site analysis of histamine receptor ligands

Kingsford-Adaboh

Keserü

2016

Expert Opinion on Drug Discovery

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Introduction: Application of structure-based drug discovery in histamine receptor projects was previously hampered by the lack of experimental structures. The publication of the first X-ray structure of the histamine H1 receptor has been followed by several successful virtual screens and binding site analysis studies of H1-antihistamines. This structure together with several other recently solved aminergic G-protein coupled receptors (GPCRs) enabled the development of more realistic homology models for H2, H3 and H4 receptors. Areas covered: In this paper, we review the development of histamine receptors models and their application on drug discovery. Expert opinion: In our opinion, the application of atomistic histamine receptor models played a significant role in understanding key ligand-receptor interactions as well as in the discovery of novel chemical starting points. The recently solved H1 receptor structure is a major milestone in structure-based drug discovery, however our analysis also demonstrate that for building H3 and H4 receptor homology models other GPCRs may be more suitable as a template. For these receptors we envisage that the development of higher quality homology models will significantly contribute to the discovery and optimization of novel H3 and H4 ligands.

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Section: H4 Receptormentioning

confidence: 99%

Structure-based discovery and binding site analysis of histamine receptor ligands

Kingsford-Adaboh

Keserü

2016

Expert Opinion on Drug Discovery

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“…This result indicated that celecoxib is a potent ligand for ERα [1,3,17,19,21]. In vitro tests to confirm these in silico results were therefore required [17,19,[29][30][31][32][33][34][35][36].…”

Section: Resultsmentioning

confidence: 92%

“…On the other hand, in silico approaches could assist in the explanation of in vitro tests [35,[40][41][42][43][44][45][46][47]. Very recently, the virtual screening protocol mainly referred in this study [17,19] was retrospectively re-validated [20] using the newest benchmarking dataset provided by Mysinger et al [36].…”

Section: Resultsmentioning

confidence: 99%

Computer-Aided Drug Repurposing: A Cyclooxygenase-2 Inhibitor Celecoxib as a Ligand for Estrogen Receptor Alpha

Istyastono¹,

Riswanto²,

Yuliani³

2015

Indones. J. Chem.

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“…A recent example on the mapping of protein–ligand binding in H4R has conclusively established that this is feasible [69]. Homology models from various templates have been built, and a combination of docking and molecular dynamics (MD) has been employed.…”

Section: G-protein-coupled Receptorsmentioning

confidence: 99%

Modelling three-dimensional protein structures for applications in drug design

Schmidt

Bergner

Schwede

2014

Drug Discovery Today

140

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A structural perspective of drug target and anti-target proteins, and their molecular interactions with biologically active molecules, largely advances many areas of drug discovery, including target validation, hit and lead finding and lead optimisation. In the absence of experimental 3D structures, protein structure prediction often offers a suitable alternative to facilitate structure-based studies. This review outlines recent methodical advances in homology modelling, with a focus on those techniques that necessitate consideration of ligand binding. In this context, model quality estimation deserves special attention because the accuracy and reliability of different structure prediction techniques vary considerably, and the quality of a model ultimately determines its usefulness for structure-based drug discovery. Examples of G-protein-coupled receptors and ADMET-related proteins were selected to illustrate recent progress and current limitations of protein structure prediction. Basic guidelines for good modelling practice are also provided.

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Mapping histamine H₄receptor–ligand binding modes

Cited by 29 publications

References 72 publications

Structure-based discovery and binding site analysis of histamine receptor ligands

Structure-based discovery and binding site analysis of histamine receptor ligands

Computer-Aided Drug Repurposing: A Cyclooxygenase-2 Inhibitor Celecoxib as a Ligand for Estrogen Receptor Alpha

Modelling three-dimensional protein structures for applications in drug design

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Mapping histamine H4receptor–ligand binding modes

Cited by 29 publications

References 72 publications

Structure-based discovery and binding site analysis of histamine receptor ligands

Structure-based discovery and binding site analysis of histamine receptor ligands

Computer-Aided Drug Repurposing: A Cyclooxygenase-2 Inhibitor Celecoxib as a Ligand for Estrogen Receptor Alpha

Modelling three-dimensional protein structures for applications in drug design

Contact Info

Product

Resources

About

Mapping histamine H₄receptor–ligand binding modes