Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors

The growing number of studies on G protein-coupled receptors (GPCRs) family are a source of noticeable improvement in our understanding of the functioning of these proteins. GPCRs are responsible for a vast part of signaling in vertebrates and, as such, invariably remain in the spotlight of medicina...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2017-02, Vol.22 (2), p.340
Main Authors: Bartuzi, Damian, Kaczor, Agnieszka A, Targowska-Duda, Katarzyna M, Matosiuk, Dariusz
Format: Article
Language:English
Subjects:
Allosteric properties
Computer applications
docking
Drug Design
G protein-coupled receptors
GPCRs
Humans
Ligands
Molecular docking
Molecular Docking Simulation
Organic chemistry
Protein Binding
Protein interaction
Proteins
Receptors, G-Protein-Coupled - chemistry
Receptors, G-Protein-Coupled - physiology
Review
Signal Transduction
Vertebrates
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Summary:The growing number of studies on G protein-coupled receptors (GPCRs) family are a source of noticeable improvement in our understanding of the functioning of these proteins. GPCRs are responsible for a vast part of signaling in vertebrates and, as such, invariably remain in the spotlight of medicinal chemistry. A deeper insight into the underlying mechanisms of interesting phenomena observed in GPCRs, such as biased signaling or allosteric modulation, can be gained with experimental and computational studies. The latter play an important role in this process, since they allow for observations on scales inaccessible for most other methods. One of the key steps in such studies is proper computational reconstruction of actual ligand-receptor or protein-protein interactions, a process called molecular docking. A number of improvements and innovative applications of this method were documented recently. In this review, we focus particularly on innovations in docking to GPCRs.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules22020340