ArticleScientific reports2019
Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 37 citations in OpenAlex.
- Quantitative analysis of trafficking defects induced by heterozygous expression of hERG voltage sensor domain variants.Channels (Austin, Tex.) · 2026Article
- Improving hERG Cardiotoxicity Prediction via SMILES Transformer, Molecular Fingerprints, and Layer-Wise Self-Adaptive Graph Attention Network.ACS omega · 2026Article
- Discovery of a novel broad-spectrum inhibitor against influenza virus A.Virology journal · 2025Article
- Recent advances in AI-based toxicity prediction for drug discovery.Frontiers in chemistry · 2025Review
- QSAR Classification Modeling Using Machine Learning with a Consensus-Based Approach for Multivariate Chemical Hazard End Points.ACS omega · 2024Article
- Modern Alchemical Free Energy Methods for Drug Discovery Explained.ACS physical chemistry Au · 2023Review
- Alchemical Free Energy Calculations on Membrane-Associated Proteins.Journal of chemical theory and computation · 2023Review
- Calculations of the binding free energies of the ComprehensiveBiophysics and physicobiology · 2023Article
- Structural modeling of hERG channel-drug interactions using Rosetta.Frontiers in pharmacology · 2023Article
- New Insights into Ion Channels: Predicting hERG-Drug Interactions.International journal of molecular sciences · 2022Article
- hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical Properties.Chemistry (Basel, Switzerland) · 2022Article
- Structural modeling of the hERG potassium channel and associated drug interactions.Frontiers in pharmacology · 2022Article
- Inhibition of the hERG potassium channel by phenanthrene: a polycyclic aromatic hydrocarbon pollutant.Cellular and molecular life sciences : CMLS · 2021Article
- Molecular determinants of pro-arrhythmia proclivity of d- and l-sotalol via a multi-scale modeling pipeline.Journal of molecular and cellular cardiology · 2021Article
- Molecular Dynamics-Derived Pharmacophore Model Explaining the Nonselective Aspect of KInternational journal of molecular sciences · 2021Article
- Trends in application of advancing computational approaches in GPCR ligand discovery.Experimental biology and medicine (Maywood, N.J.) · 2021Review
- Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations.Journal of chemical information and modeling · 2020Article
- Electrophysiological characterization of the modified hERGPhysiological reports · 2020Article
- Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach.Pharmaceuticals (Basel, Switzerland) · 2020Article
- Allosteric Coupling Between Drug Binding and the Aromatic Cassette in the Pore Domain of the hERG1 Channel: Implications for a State-Dependent Blockade.Frontiers in pharmacology · 2020Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The human ether-a-go-go-related gene (hERG) encodes a voltage-gated potassium channel that plays an essential role in the repolarization of action potentials in cardiac muscle. However, various drugs can block the ion current by binding to the hERG channel, resulting in potentially lethal cardiac arrhythmia. Accordingly, in silico studies are necessary to clarify the mechanisms of how these drugs bind to the hERG channel. Here, we used the experimental structure of the hERG channel, determined by cryo-electron microscopy, to perform docking simulations to predict the complex structures that occur between the hERG channel and structurally diverse drugs. The absolute binding free energies for the models were calculated using the MP-CAFEE method; calculated values were well correlated with experimental ones. By applying the regression equation obtained here, the affinity of a drug for the hERG channel can be accurately predicted from the calculated value of the absolute binding free energy.
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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.