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In silico prediction of P-glycoprotein binding: Insights from molecular docking studies

dc.contributor.authorVilar S.
dc.contributor.authorSobarzo-Sánchez E.
dc.contributor.authorUriarte E.
dc.date.accessioned2020-09-02T22:30:05Z
dc.date.available2020-09-02T22:30:05Z
dc.date.issued2019
dc.identifier10.2174/0929867325666171129121924
dc.identifier.citation26, 10, 1746-1760
dc.identifier.issn09298673
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6568
dc.descriptionThe P-glycoprotein is an efflux transporter that expels substances out of the cells and has an important impact on the pharmacokinetic and pharmacodynamic properties of drugs. The study of the interactions between ligands and the P-glycoprotein has implications in the design of Central Nervous System drugs and their transport across the blood-brain barrier. Moreover, since the P-glycoprotein is overexpressed in some types of cancers, the protein is responsible for expelling the drug therapies from the cells, and hence, for drug resistance. In this review, we describe different P-glycoprotein binding sites reported for substrates, inhibitors and modulators, and focus on molecular docking studies that provide useful information about drugs and P-glycoprotein interactions. Docking in crystallized structures and homology models showed potential in the detection of the binding site and key residues responsible for ligand recognition. Moreover, virtual screening through molecular docking discriminates P-glycoprotein ligands from decoys. We also discuss challenges and limitations of molecular docking simulations applied to this particular protein. Computational structure-based approaches are very helpful in the study of novel ligands that interact with the P-glycoprotein and provide insights to understand the P-glycoprotein molecular mechanism of action. © 2019 Bentham Science Publishers.
dc.language.isoen
dc.publisherBentham Science Publishers
dc.subjectANP
dc.subjectBlood-brain barrier
dc.subjectDrug resistance
dc.subjectHomology modeling
dc.subjectMolecular docking
dc.subjectP-glycoprotein
dc.subjectABC transporter subfamily B
dc.subjectligand
dc.subjectorganic compound
dc.subjectprotein binding
dc.subjectArticle
dc.subjectbinding site
dc.subjectcomputer model
dc.subjectcrystallization
dc.subjectmolecular docking
dc.subjectprotein interaction
dc.subjectprotein structure
dc.subjectanimal
dc.subjectbinding site
dc.subjectchemistry
dc.subjecthuman
dc.subjectmetabolism
dc.subjectmolecular docking
dc.subjectAnimals
dc.subjectATP Binding Cassette Transporter, Subfamily B, Member 1
dc.subjectBinding Sites
dc.subjectHumans
dc.subjectLigands
dc.subjectMolecular Docking Simulation
dc.subjectOrganic Chemicals
dc.subjectProtein Binding
dc.titleIn silico prediction of P-glycoprotein binding: Insights from molecular docking studies
dc.typeArticle


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