ArticleADMET & DMPK2021
Prediction of hERG inhibition of drug discovery compounds using biomimetic HPLC measurements.
Article in ADMET & DMPK, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 39 citations in OpenAlex.
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- Characterization of a liposome electrokinetic capillary chromatography system for surrogation of cell membrane partitions.Analytical and bioanalytical chemistry · 2026Article
- Exploring the neuroprotective, antioxidant, and anti-amyloid effects of Ganoderma lucidum compounds in Alzheimer's disease: insights from experimental and computational approaches.Journal, genetic engineering & biotechnology · 2026Article
- A strategic discovery roadmap towards high-quality leads and drug development candidates for kinetoplastid diseases. Part 3: from lead towards a drug development candidate.The Journal of antimicrobial chemotherapy · 2026Review
- Ultrasound-Assisted Synthesis and Biological Profiling of 1,3,5-Triazine Derivatives with Antiproliferative Activity in Triple-Negative Breast Cancer.Current issues in molecular biology · 2026Article
- Article
- Modelling an alternative lipophilicity scale of bisphenols using biomimetic chromatography: Relevance to membrane-driven baseline toxicity.ADMET & DMPK · 2026Article
- Prediction of bile salt export pump inhibition using biomimetic chromatographic descriptors: Integrating membrane affinity and protein binding.ADMET & DMPK · 2026Article
- Biomimetic Chromatography as a High-Throughput Tool for Screening Bioaccumulation and Acute Aquatic Toxicity of Pesticides.Journal of xenobiotics · 2025Article
- Development of Prediction Capabilities for High-Throughput Screening of Physiochemical Properties by Biomimetic Chromatography.Molecules (Basel, Switzerland) · 2025Review
- Novel Sigma-1 receptor agonist alleviates renal ischemic injury by targeting apoptotic and inflammatory pathways.Scientific reports · 2025Article
- Intepirdine Derivatives Possessing Dual 5HT6 Antagonism / HDAC6 Inhibitory Activity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Green and Efficient Synthetic Protocol for 1,3,5-Triazine Derivatives with Anticancer Potential Against Colorectal Cancer.Molecules (Basel, Switzerland) · 2025Article
- Application of Biomimetic Chromatography and QSRR Approach for Characterizing Organophosphate Pesticides.International journal of molecular sciences · 2025Article
- Biomimetic separations in chemistry and life sciences.Mikrochimica acta · 2025Review
- In Silico Investigation of Phytochemicals From Clinically Tested Herbal Extracts as Potential Dihydrofolate Reductase Inhibitors for Buruli Ulcer.BioMed research international · 2025Article
- Identification of Novel Marine Bioactive Compound as Potential Multiple Inhibitors in Triple-negative Breast Cancer - AnCurrent computer-aided drug design · 2025Article
- Application of artificial intelligence to quantitative structure-retention relationship calculations in chromatography.Journal of pharmaceutical analysis · 2025Review
- Structure-based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach.Cancer medicine · 2024Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The major causes of failure of drug discovery compounds in clinics are the lack of efficacy and toxicity. To reduce late-stage failures in the drug discovery process, it is essential to estimate early the probability of adverse effects and potential toxicity. Cardiotoxicity is one of the most often observed problems related to a compound's inhibition of the hERG channel responsible for the potassium cation flux. Biomimetic HPLC methods can be used for the early screening of a compound's lipophilicity, protein binding and phospholipid partition. Based on the published hERG pIC50 data of 90 marketed drugs and their measured biomimetic properties, a model has been developed to predict the hERG inhibition using the measured binding of compounds to alpha-1-acid-glycoprotein (AGP) and immobilised artificial membrane (IAM). A representative test set of 16 compounds was carefully selected. The training set, involving the remaining compounds, served to establish the linear model. The mechanistic model supports the hypothesis that compounds have to traverse the cell membrane and bind to the hERG ion channel to cause the inhibition. The AGP and the hERG ion channel show structural similarity, as both bind positively charged compounds with strong shape selectivity. In contrast, a good IAM partition is a prerequisite for cell membrane traversal. For reasons of comparison, a corresponding model was derived by replacing the measured biomimetic properties with calculated physicochemical properties. The model established with the measured biomimetic binding properties proved to be superior and can explain over 70% of the variance of the hERG pIC50 values.
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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.