ArticleBioorganic & medicinal chemistry2008
Conformation-opioid activity relationships of bicyclic guanidines from 3D similarity analysis.
Article in Bioorganic & medicinal chemistry, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Bis-Cyclic Guanidine Heterocyclic Peptidomimetics as Opioid Ligands with Mixed μ-, κ- and δ-Opioid Receptor Interactions: A Potential Approach to Novel Analgesics.International journal of molecular sciences · 2022Article
- Small Molecule Compounds Identified from Mixture-Based Library Inhibit Binding betweenInternational journal of molecular sciences · 2021Article
- Ligand/kappa-opioid receptor interactions: insights from the X-ray crystal structure.European journal of medicinal chemistry · 2013Article
- Integrating computational and mixture-based screening of combinatorial libraries.Journal of molecular modeling · 2011Article
- Increased diversity of libraries from libraries: chemoinformatic analysis of bis-diazacyclic libraries.Chemical biology & drug design · 2011Article
- Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.Journal of computer-aided molecular design · 2010Article
- Identification, structure-activity relationships and molecular modeling of potent triamine and piperazine opioid ligands.Bioorganic & medicinal chemistry · 2009Article
- Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.Journal of chemical information and modeling · 2009Article
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Authors and funding
7 authors.
Funding
Abstract
Conformation of bicyclic guanidines with kappa-opioid receptor activity derived in our laboratory from a positional scanning synthetic combinatorial library is presented in this work. We propose a common bioactive conformation and putative pharmacophoric features by means of 3D similarity methods. Our 'Y' shape molecular binding model explains structure-activity relationships and suggests that the guanidine functionality and a 4-methoxybenzyl group may be involved in key interactions with the receptor. Comparison of our model with known opiates suggest a similar binding mode showing that the bicyclic guanidines presented in this work are suitable scaffolds for further development of new opioid receptors ligands.
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Registered trials
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