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Molecular docking and drug discovery in β-adrenergic receptors

dc.contributor.authorVilar S.
dc.contributor.authorSobarzo-Sanchez E.
dc.contributor.authorSantana L.
dc.contributor.authorUriarte E.
dc.date.accessioned2020-09-02T22:30:04Z
dc.date.available2020-09-02T22:30:04Z
dc.date.issued2017
dc.identifier10.2174/0929867324666170724101448
dc.identifier.citation24, 39, 4340-4359
dc.identifier.issn09298673
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6566
dc.descriptionBackground: Evolution in computer engineering, availability of increasing amounts of data and the development of new and fast docking algorithms and software have led to improved molecular simulations with crucial applications in virtual high-throughput screening and drug discovery. Moreover, analysis of protein-ligand recognition through molecular docking has become a valuable tool in drug design. Objective: In this review, we focus on the applicability of molecular docking on a particular class of G protein-coupled receptors: the β-adrenergic receptors, which are relevant targets in clinic for the treatment of asthma and cardiovascular diseases. Results: We describe the binding site in β-adrenergic receptors to understand key factors in ligand recognition along with the proteins activation process. Moreover, we focus on the discovery of new lead compounds that bind the receptors, on the evaluation of virtual screening using the active/inactive binding site states, and on the structural optimization of known families of binders to improve β-adrenergic affinity. We also discussed strengths and challenges related to the applicability of molecular docking in β-adrenergic receptors. Conclusion: Molecular docking is a valuable technique in computational chemistry to deeply analyze ligand recognition and has led to important breakthroughs in drug discovery and design in the field of β-adrenergic receptors. © 2017 Bentham Science Publishers.
dc.language.isoen
dc.publisherBentham Science Publishers B.V.
dc.subjectDrug design
dc.subjectDrug discovery
dc.subjectG proteincoupled receptors
dc.subjectMolecular docking
dc.subjectVirtual screening
dc.subjectβ-adrenergic receptors
dc.subjectadrenergic receptor
dc.subjectbeta 1 adrenergic receptor
dc.subjectbeta 2 adrenergic receptor
dc.subjectbeta 3 adrenergic receptor
dc.subjectbeta adrenergic receptor
dc.subjectbeta adrenergic receptor blocking agent
dc.subjectbeta adrenergic receptor stimulating agent
dc.subjectboron derivative
dc.subjectbeta adrenergic receptor
dc.subjectbeta adrenergic receptor blocking agent
dc.subjectbeta adrenergic receptor stimulating agent
dc.subjectdrug binding site
dc.subjectdrug conformation
dc.subjectdrug design
dc.subjectdrug protein binding
dc.subjectdrug screening
dc.subjecthuman
dc.subjectligand binding
dc.subjectmolecular docking
dc.subjectReview
dc.subjectalgorithm
dc.subjectasthma
dc.subjectcardiovascular disease
dc.subjectchemistry
dc.subjectdrug development
dc.subjecthigh throughput screening
dc.subjectmetabolism
dc.subjectsoftware
dc.subjectAdrenergic beta-Agonists
dc.subjectAdrenergic beta-Antagonists
dc.subjectAlgorithms
dc.subjectAsthma
dc.subjectCardiovascular Diseases
dc.subjectDrug Discovery
dc.subjectHigh-Throughput Screening Assays
dc.subjectHumans
dc.subjectMolecular Docking Simulation
dc.subjectReceptors, Adrenergic, beta
dc.subjectSoftware
dc.titleMolecular docking and drug discovery in β-adrenergic receptors
dc.typeReview


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