ArticlePharmaceutical research2005
In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors.
Article in Pharmaceutical research, 2005. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers.
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Who cites it
28 citing papers in PubMed, 63 citations in OpenAlex.
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- Human immunodeficiency virus protease inhibitors interact with ATP binding cassette transporter 4/multidrug resistance protein 4: a basis for unanticipated enhanced cytotoxicity.Molecular pharmacology · 2013Article
- Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP).Molecular pharmaceutics · 2013Article
- Computational modeling to accelerate the identification of substrates and inhibitors for transporters that affect drug disposition.Clinical pharmacology and therapeutics · 2012Article
- A substrate pharmacophore for the human organic cation/carnitine transporter identifies compounds associated with rhabdomyolysis.Molecular pharmaceutics · 2012Article
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- Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies.Biochemical pharmacology · 2010Article
- Membrane transporters in drug development.Nature reviews. Drug discovery · 2010Review
- Mutagenesis and cysteine scanning of transmembrane domain 10 of the human dipeptide transporter.Pharmaceutical research · 2009Article
- Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing.Pharmaceutical research · 2009Article
- Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays.Clinical chemistry · 2009Article
- Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays.Therapeutic drug monitoring · 2009Article
- Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2.American journal of respiratory cell and molecular biology · 2008Article
- New predictive models for blood-brain barrier permeability of drug-like molecules.Pharmaceutical research · 2008Article
- A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine.Drug metabolism and disposition: the biological fate of chemicals · 2008Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
Abstract
purposeThe human proton-coupled small peptide carrier (hPEPT1) is a low-affinity, high-capacity transporter with broad substrate specificity. We have taken an iterative in vitro and in silico approach to the discovery of molecules with hPEPT1 affinity.
methodsA pharmacophore-based approach was taken to identifying hPEPT1 inhibitors. The well-characterized and relatively high affinity ligands Gly-Sar, bestatin, and enalapril were used to generate a common features (HIPHOP) pharmacophore. This consisted of two hydrophobic features, a hydrogen bond donor, acceptor, and a negative ionizable feature.
resultsThe pharmacophore was used to search the Comprehensive Medicinal Chemistry (CMC) database of more than 8000 drug-like molecules and retrieved 145 virtual hits mapping to the pharmacophore features. The highest scoring compounds within this set were selected and tested in a stably transfected CHO-hPepT1 cell model. The antidiabetic repaglinide and HMG CoA reductase inhibitor fluvastatin were found to inhibit hPEPT1 with sub-millimolar potency (IC(50) 178 +/- 1.0 and 337 +/- 4 microM, respectively). The pharmacophore was also able to identify known hPEPT1 substrates and inhibitors in further database mining of more than 500 commonly prescribed drugs.
conclusionsThis study demonstrates the potential of combining computational and in vitro approaches to determine the affinity of compounds for hPEPT1 and, in turn, provides insights into key molecular interactions with this transporter.
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