Targeting Membrane Proteins: Structure-Function-Dynamics Relationships

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Background

Membrane proteins permit the communication between intracellular and extracellular compartments. Among these proteins, large super families such as receptors, transporters, and channels encompass a vast range of functions including signal transduction, ion and nutrients transport. Furthermore, dysfunction of these proteins has been demonstrably linked to various diseases and disorders such as epilepsy, depression, Alzheimer’s, and cancer. Therefore, membrane proteins constitute a key class of human proteins to be therapeutically targeted. Describing key interactions of these proteins with their ligands, as well as the dynamics deciphering the mechanisms involved for these molecular machines to achieve their function, are crucial steps towards the design of potential new drugs. Structure-function relationship studies are powerful methods for investigating such phenomenon and to tackle drug discovery on these key targets.

The goal of this collection is to gather state-of-the-art studies allowing for a deeper understanding of the functional aspects of these pharmaceutically important molecular machines and how their (dys)functions can be modulated and compensated for. A few recent advances in this topic are detailed below:

i) Structure based studies, providing precious insights into understanding how these proteins achieve their function and interact with ligands or potential drugs at a molecular level.
ii) Sequence, structure, function relationships: each of the aforementioned superfamilies present conserved folds while exhibiting a wide range of substrate specificities. Combining sequence conservation to structure information can provide valuable information to further understand key determinants of selectivity at the molecular level.
iii) Protein dynamics: characterizing distinct conformations a membrane protein can have access to is very valuable in drug discovery, as these various states provides opportunities to discover conformation-specific modulators.
iv) Allosteric regulation. Allosteric modulation presents high potential in drug development, as this strategy provides opportunities to target proteins more selectively than targeting orthosteric sites.

This Research Topic reports recent developments addressing how structure-function relationships inform drug discovery on membrane proteins. Multidisciplinary approaches, combining for example computational methods and experimental validation are particularly encouraged, as well as novel developments. Original Research articles, Reviews, Mini-reviews, and Perspectives are welcome on themes including:

 • Novel insights into membrane proteins as drug targets
 • Protein-ligand / Protein lipid interactions
 • Drug interaction and transport
 • Allosteric regulation
 • Dynamics of membrane proteins related to modulator discovery
 • Sequence-structure-function-dynamics relationships and relevance for drug discovery

Keywords: Drug target, transporter, membrane protein, channel, receptor

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