ArticleAngewandte Chemie (International ed. in English)2016
Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor.
Article in Angewandte Chemie (International ed. in English), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 29 citations in OpenAlex.
- GPCR-IPL score: multilevel featurization of GPCR-ligand interaction patterns and prediction of ligand functions from selectivity to biased activation.Briefings in bioinformatics · 2024Article
- Molecular Docking, MM-GBSA, and Molecular Dynamics Approach: 5-MeO-DMT Analogues as Potential Antidepressants.Archives of Razi Institute · 2023Article
- Allosteric Modulation of the CB1 Cannabinoid Receptor by Cannabidiol-A Molecular Modeling Study of the N-Terminal Domain and the Allosteric-Orthosteric Coupling.Molecules (Basel, Switzerland) · 2021Article
- Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis.PLoS computational biology · 2019Article
- Computational modeling of the olfactory receptor Olfr73 suggests a molecular basis for low potency of olfactory receptor-activating compounds.Communications biology · 2019Article
- Intracellular Transfer of NaStructure (London, England : 1993) · 2018Article
- Identification of natural products as novel ligands for the human 5-HTBiophysics reports · 2018Article
- Large conformational changes of a highly dynamic pre-protein binding domain in SecA.Communications biology · 2018Article
- Role of tandospirone, a 5-HT1A receptor partial agonist, in the treatment of central nervous system disorders and the underlying mechanisms.Oncotarget · 2017Review
- Designing Safer Analgesics via μ-Opioid Receptor Pathways.Trends in pharmacological sciences · 2017Review
- The Molecular Mechanism of P2Y1 Receptor Activation.Angewandte Chemie (International ed. in English) · 2016Article
- Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor.Angewandte Chemie (International ed. in English) · 2016Article
Corrections and comments
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Authors and funding
5 authors at 4 institutions in 4 countries.
Funding
Abstract
G-protein-coupled receptors (GPCRs) are involved in a wide range of physiological processes, and they have attracted considerable attention as important targets for developing new medicines. A central and largely unresolved question in drug discovery, which is especially relevant to GPCRs, concerns ligand selectivity: Why do certain molecules act as activators (agonists) whereas others, with nearly identical structures, act as blockers (antagonists) of GPCRs? To address this question, we employed all-atom, long-timescale molecular dynamics simulations to investigate how two diastereomers (epimers) of dihydrofuroaporphine bind to the serotonin 5-HT1A receptor and exert opposite effects. By using molecular interaction fingerprints, we discovered that the agonist could mobilize nearby amino acid residues to act as molecular switches for the formation of a continuous water channel. In contrast, the antagonist epimer remained firmly stabilized in the binding pocket.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.