ArticlePloS one2019
Potential off-target effects of beta-blockers on gut hormone receptors: In silico study including GUT-DOCK-A web service for small-molecule docking.
Article in PloS one, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 17 citations in OpenAlex.
- ComTarget: Small-Molecule Target Prediction with Combinatorial Modeling.Pharmaceuticals (Basel, Switzerland) · 2026Article
- GPCRVS - AI-driven Decision Support System for GPCR Virtual Screening.International journal of molecular sciences · 2025Article
- Chemokine Receptors-Structure-Based Virtual Screening Assisted by Machine Learning.Pharmaceutics · 2023Article
- Signal Transduction by VIP and PACAP Receptors.Biomedicines · 2022Review
- Herbal Infusions as a Valuable Functional Food.Nutrients · 2021Article
- Recent Advances in In Silico Target Fishing.Molecules (Basel, Switzerland) · 2021Review
- Ligand-Receptor Interactions and Machine Learning in GCGR and GLP-1R Drug Discovery.International journal of molecular sciences · 2021Article
- Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace.Briefings in bioinformatics · 2021Review
- Sensory nerves in the spotlight of the stem cell niche.Stem cells translational medicine · 2021Review
- Drug Repositioning For Allosteric Modulation of VIP and PACAP Receptors.Frontiers in endocrinology · 2021Article
- Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study.Molecules (Basel, Switzerland) · 2020Article
- Virtual Screening ofInternational journal of molecular sciences · 2020Article
- A Molecular Dynamics Study of Vasoactive Intestinal Peptide Receptor 1 and the Basis of Its Therapeutic Antagonism.International journal of molecular sciences · 2019Article
- Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The prolonged use of many currently available drugs results in the severe side effect of the disruption of glucose metabolism leading to type 2 diabetes mellitus (T2DM. Gut hormone receptors including glucagon receptor (GCGR) and the incretin hormone receptors: glucagon-like peptide 1 receptor (GLP1R) and gastric inhibitory polypeptide receptor (GIPR) are important drug targets for the treatment of T2DM, as they play roles in the regulation of glucose and insulin levels and of food intake. In this study, we hypothesized that we could compensate for the negative influences of specific drugs on glucose metabolism by the positive incretin effect enhanced by the off-target interactions with incretin GPCR receptors. As a test case, we chose to examine beta-blockers because beta-adrenergic receptors and incretin receptors are expressed in a similar location, making off-target interactions possible. The binding affinity of drugs for incretin receptors was approximated by using two docking scoring functions of Autodock VINA (GUT-DOCK) and Glide (Schrodinger) and juxtaposing these values with the medical information on drug-induced T2DM. We observed that beta-blockers with the highest theoretical binding affinities for gut hormone receptors were reported as the least harmful to glucose homeostasis in clinical trials. Notably, a recently discovered beta-blocker compound 15 ([4-((2S)-3-(((S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl)amino)-2-(2-cyclohexyl-2-phenylacetamido)-3-oxopropyl)benzamide was among the top-scoring drugs, potentially supporting its use in the treatment of hypertension in diabetic patients. Our recently developed web service GUT-DOCK (gut-dock.miningmembrane.com) allows for the execution of similar studies for any drug-like molecule. Specifically, users can compute the binding affinities for various class B GPCRs, gut hormone receptors, VIPR1 and PAC1R.
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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.