ArticlePLoS computational biology2011
Predicting binding to p-glycoprotein by flexible receptor docking.
Article in PLoS computational biology, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
43 citing papers in PubMed, 104 citations in OpenAlex.
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- Model of P-Glycoprotein Ligand Binding and Validation with Efflux Substrate Matched Pairs.Journal of medicinal chemistry · 2024Article
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- Structure-Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations.International journal of molecular sciences · 2021Article
- Molecular docking study of lignanamides fromIn silico pharmacology · 2021Article
- Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity.Scientific reports · 2020Article
- Search for ABCB1 Modulators Among 2-Amine-5-Arylideneimidazolones as a New Perspective to Overcome Cancer Multidrug Resistance.Molecules (Basel, Switzerland) · 2020Article
- Potential synergic mechanism of Wutou-Gancao herb-pair by inhibiting efflux transporter P-glycoprotein.Journal of pharmaceutical analysis · 2020Article
- Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds.Molecules (Basel, Switzerland) · 2019Article
- The inhibitory effects of mitragynine on P-glycoprotein in vitro.Naunyn-Schmiedeberg's archives of pharmacology · 2019Article
- Different structures of berberine and five other protoberberine alkaloids that affect P-glycoprotein-mediated efflux capacity.Acta pharmacologica Sinica · 2019Article
- Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme.Molecules (Basel, Switzerland) · 2018Article
- Coarse-grained molecular dynamics simulations reveal lipid access pathways in P-glycoprotein.The Journal of general physiology · 2018Article
- Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies.Scientific reports · 2017Article
- Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior.Cell reports · 2017Article
- Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP.Journal of computer-aided molecular design · 2017Article
- Emodin reverses leukemia multidrug resistance by competitive inhibition and downregulation of P-glycoprotein.PloS one · 2017Article
- Schiff base derived from thiosemicarbazone and anthracene showed high potential in overcoming multidrug resistance in vitro with low drug resistance index.Drug design, development and therapy · 2017Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
P-glycoprotein (P-gp) is an ATP-dependent transport protein that is selectively expressed at entry points of xenobiotics where, acting as an efflux pump, it prevents their entering sensitive organs. The protein also plays a key role in the absorption and blood-brain barrier penetration of many drugs, while its overexpression in cancer cells has been linked to multidrug resistance in tumors. The recent publication of the mouse P-gp crystal structure revealed a large and hydrophobic binding cavity with no clearly defined sub-sites that supports an "induced-fit" ligand binding model. We employed flexible receptor docking to develop a new prediction algorithm for P-gp binding specificity. We tested the ability of this method to differentiate between binders and nonbinders of P-gp using consistently measured experimental data from P-gp efflux and calcein-inhibition assays. We also subjected the model to a blind test on a series of peptidic cysteine protease inhibitors, confirming the ability to predict compounds more likely to be P-gp substrates. Finally, we used the method to predict cellular metabolites that may be P-gp substrates. Overall, our results suggest that many P-gp substrates bind deeper in the cavity than the cyclic peptide in the crystal structure and that specificity in P-gp is better understood in terms of physicochemical properties of the ligands (and the binding site), rather than being defined by specific sub-sites.
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What OpenQuestion holds
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.