ArticleJournal of chemical information and modeling2014
Assessing hERG pore models as templates for drug docking using published experimental constraints: the inactivated state in the context of drug block.
Article in Journal of chemical information and modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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Who cites it
31 citing papers in PubMed.
- A thioridazine-derived molecule exhibits potential anti-inflammatory activity through IKK inhibition.Inflammopharmacology · 2025Article
- How could simulations elucidate Nav1.5 channel blockers mechanism?The Journal of general physiology · 2025Article
- Stereoselective block of the hERG potassium channel by the Class Ia antiarrhythmic drug disopyramide.Cellular and molecular life sciences : CMLS · 2024Article
- Inhibition of the hERG Potassium Channel by a Methanesulphonate-Free E-4031 Analogue.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models.Computers in biology and medicine · 2023Article
- Calculations of the binding free energies of the ComprehensiveBiophysics and physicobiology · 2023Article
- Ensemble of structure and ligand-based classification models for hERG liability profiling.Frontiers in pharmacology · 2023Article
- Inhibition of the hERG potassium channel by phenanthrene: a polycyclic aromatic hydrocarbon pollutant.Cellular and molecular life sciences : CMLS · 2021Article
- Structure-Based Prediction of hERG-Related Cardiotoxicity: A Benchmark Study.Journal of chemical information and modeling · 2021Article
- Artificial Intelligence-Driven Algorithm for Drug Effect Prediction on Atrial Fibrillation: AnFrontiers in physiology · 2021Article
- A structure-based computational workflow to predict liability and binding modes of small molecules to hERG.Scientific reports · 2020Article
- Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs.Scientific reports · 2019Article
- Potent hERG channel inhibition by sarizotan, an investigative treatment for Rett Syndrome.Journal of molecular and cellular cardiology · 2019Article
- Article
- An Update on the Structure of hERG.Frontiers in pharmacology · 2019Review
- Structural implications of hERG KThe Journal of biological chemistry · 2018Article
- Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities.Frontiers in pharmacology · 2018Article
- Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual screening protocols and structure-based pharmacophore development.Journal of enzyme inhibition and medicinal chemistry · 2017Article
- A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.Journal of chemical theory and computation · 2017Article
- HumanFrontiers in physiology · 2017Article
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5 authors.
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Abstract
Many structurally and therapeutically diverse drugs interact with the human heart K+ channel hERG by binding within the K+ permeation pathway of the open channel, leading to drug-induced 'long QT syndrome'. Drug binding to hERG is often stabilized by inactivation gating. In the absence of a crystal structure, hERG pore homology models have been used to characterize drug interactions. Here we assess potentially inactivated states of the bacterial K+ channel, KcsA, as templates for inactivated state hERG pore models in the context of drug binding using computational docking. Although Flexidock and GOLD docking produced low energy score poses in the models tested, each method selected a MthK K+ channel-based model over models based on the putative inactivated state KcsA structures for each of the 9 drugs tested. The variety of docking poses found indicates that an optimal arrangement for drug binding of aromatic side chains in the hERG pore can be achieved in several different configurations. This plasticity of the drug "binding site" is likely to be a feature of the hERG inactivated state. The results demonstrate that experimental data on specific drug interactions can be used as structural constraints to assess and refine hERG homology models.
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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.