ArticleBioMed research international2014
Docking applied to the prediction of the affinity of compounds to P-glycoprotein.
Article in BioMed research international, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Fighting Multidrug Resistance with Ruthenium-Cyclopentadienyl Compounds: Unveiling the Mechanism of P-gp Inhibition.Journal of medicinal chemistry · 2023Article
- Identification and characterisation of putative drug binding sites in human ATP-binding cassette B5 (ABCB5) transporter.Computational and structural biotechnology journal · 2021Article
- Binding Site Interactions of Modulators of Breast Cancer Resistance Protein, Multidrug Resistance-Associated Protein 2, and P-Glycoprotein Activity.Molecular pharmaceutics · 2020Article
- Cannabidiol (CBD) Inhibited Rhodamine-123 Efflux in Cultured Vascular Endothelial Cells and Astrocytes Under Hypoxic Conditions.Frontiers in behavioral neuroscience · 2020Article
- Flavonoids as Putative Epi-Modulators: Insight into Their Binding Mode with BRD4 Bromodomains Using Molecular Docking and Dynamics.Biomolecules · 2018Article
- Molecular modeling elucidates the cellular mechanism of synaptotagmin-SNARE inhibition: a novel plausible route to anti-wrinkle activity of botox-like cosmetic active molecules.Molecular and cellular biochemistry · 2018Article
- Chemoinformatics: a perspective from an academic setting in Latin America.Molecular diversity · 2018Article
- P-glycoprotein transporter in drug development.EXCLI journal · 2016Article
- Classification of P-glycoprotein-interacting compounds using machine learning methods.EXCLI journal · 2015Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi-drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
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