ArticleJournal of computer-aided molecular design2007
Generation of a homology model of the human histamine H(3) receptor for ligand docking and pharmacophore-based screening.
Article in Journal of computer-aided molecular design, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Dual Piperidine-Based Histamine HJournal of medicinal chemistry · 2023Article
- International Union of Basic and Clinical Pharmacology. XCVIII. Histamine Receptors.Pharmacological reviews · 2015Review
- Mathematical analysis of the sodium sensitivity of the human histamine H3 receptor.In silico pharmacology · 2014Article
- Procognitive properties of drugs with single and multitargeting H3 receptor antagonist activities.CNS neuroscience & therapeutics · 2014Review
- Synthesis, biological evaluation, and computational studies of Tri- and tetracyclic nitrogen-bridgehead compounds as potent dual-acting AChE inhibitors and hH3 receptor antagonists.ACS chemical neuroscience · 2014Article
- A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design.British journal of pharmacology · 2013Article
- Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.Computational and structural biotechnology journal · 2013Review
- Drug design for ever, from hype to hope.Journal of computer-aided molecular design · 2012Article
- New vistas in GPCR 3D structure prediction.Journal of molecular modeling · 2010Article
- Physical binding pocket induction for affinity prediction.Journal of medicinal chemistry · 2009Article
- Docking and chemoinformatic screens for new ligands and targets.Current opinion in biotechnology · 2009Review
- Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models.Journal of chemical information and modeling · 2009Article
- A low-molecular-weight antagonist for the human thyrotropin receptor with therapeutic potential for hyperthyroidism.Endocrinology · 2008Article
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9 authors.
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Abstract
The human histamine H(3) receptor (hH(3)R) is a G-protein coupled receptor (GPCR), which modulates the release of various neurotransmitters in the central and peripheral nervous system and therefore is a potential target in the therapy of numerous diseases. Although ligands addressing this receptor are already known, the discovery of alternative lead structures represents an important goal in drug design. The goal of this work was to study the hH(3)R and its antagonists by means of molecular modelling tools. For this purpose, a strategy was pursued in which a homology model of the hH(3)R based on the crystal structure of bovine rhodopsin was generated and refined by molecular dynamics simulations in a dipalmitoylphosphatidylcholine (DPPC)/water membrane mimic before the resulting binding pocket was used for high-throughput docking using the program GOLD. Alternatively, a pharmacophore-based procedure was carried out where the alleged bioactive conformations of three different potent hH(3)R antagonists were used as templates for the generation of pharmacophore models. A pharmacophore-based screening was then carried out using the program Catalyst. Based upon a database of 418 validated hH(3)R antagonists both strategies could be validated in respect of their performance. Seven hits obtained during this screening procedure were commercially purchased, and experimentally tested in a [(3)H]N(alpha)-methylhistamine binding assay. The compounds tested showed affinities at hH(3)R with K ( i ) values ranging from 0.079 to 6.3 muM.
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