ArticleCell chemical biology2016
Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter.
Article in Cell chemical biology, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 41 citations in OpenAlex.
- Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design.Journal of medicinal chemistry · 2025Article
- Defined roles for the Staphylococcus aureus POT transporter DtpT in di/tripeptide uptake and glutathione utilisation inside human macrophages.PLoS pathogens · 2025Article
- Structural basis for antibiotic transport and inhibition in PepT2.Nature communications · 2024Article
- Structural basis for antibiotic transport and inhibition in PepT2, the mammalian proton-coupled peptide transporter.Research square · 2024Article
- Transporter-Mediated Drug Delivery.Molecules (Basel, Switzerland) · 2023Review
- The Transporter-Mediated Cellular Uptake and Efflux of Pharmaceutical Drugs and Biotechnology Products: How and Why Phospholipid Bilayer Transport Is Negligible in Real Biomembranes.Molecules (Basel, Switzerland) · 2021Review
- Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction.Interface focus · 2020Review
- Recent advances in understanding prodrug transport through the SLC15 family of proton-coupled transporters.Biochemical Society transactions · 2020Review
- Computational Dissection of Membrane Transport at a Microscopic Level.Trends in biochemical sciences · 2020Review
- Advances and Challenges in Rational Drug Design for SLCs.Trends in pharmacological sciences · 2019Review
- Structural basis for prodrug recognition by the SLC15 family of proton-coupled peptide transporters.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Molecular Modeling of Drug-Transporter Interactions-An International Transporter Consortium Perspective.Clinical pharmacology and therapeutics · 2018Review
- Pharmacokinetics of β-Lactam Antibiotics: Clues from the Past To Help Discover Long-Acting Oral Drugs in the Future.ACS infectious diseases · 2018Article
- Chemical Modulation of the Human Oligopeptide Transporter 1, hPepT1.Molecular pharmaceutics · 2017Article
- Braun's Lipoprotein Facilitates OmpA Interaction with the Escherichia coli Cell Wall.Biophysical journal · 2017Article
- Recent advances in understanding proton coupled peptide transport via the POT family.Current opinion in structural biology · 2017Review
- Di- and tripeptide transport in vertebrates: the contribution of teleost fish models.Journal of comparative physiology. B, Biochemical, systemic, and environmental physiology · 2017Review
- Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.Journal of the American Chemical Society · 2017Article
- SLC Transporters: Structure, Function, and Drug Discovery.MedChemComm · 2016Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the ?-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepT(St), and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid approach (endpoint methods to classify peptides into good and poor binders and a theoretically exact method for refinement) is able to accurately predict affinities, which we validated using proteoliposome transport assays. Applying the method to a homology model of PepT1 suggests that the approach requires a high-quality structure to be accurate. Our study provides a blueprint for extending these computational methodologies to other pharmaceutically important transporter families.
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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.