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Special Issue "GPCR Mechanism and Drug Design"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 March 2019

Special Issue Editor

Guest Editor
Dr. Irina S. Moreira

CNC—Center for Neuroscience and Cell Biology; Rua Larga, Faculdade de Medicina, Polo I, 1ºandar, Universidade de Coimbra, 3004-504 Coimbra, Portugal
Website | E-Mail
Interests: data science; drug design and discovery; computational chemistry; structural biology; molecular modeling; molecular docking; computational mutagenesis; G-protein-coupled receptors; protein–protein interactions; protein–ligand interactions

Special Issue Information

Dear Colleagues,

Given the central role of G-Protein-Coupled receptors (GPCRs) in an enormous variety of cellular mechanisms in normal physiology and disease, it is not surprising that they are the subject of major mechanistic efforts toward understanding their function and signaling selectivity. New insights have been provided by the recent structures of GPCRs in selected “states” stabilized by a variety of ligands with pharmacologically distinct properties (agonists, inverse agonists, etc.), by nanobodies mimicking signal transducers, by full heterotrimeric G-proteins (GTP-binding protein) and by Arrestin proteins. However, the molecular mechanisms connecting the GPCR structures to these states, and these states to elements of functional mechanisms, are not yet resolved, nor are they likely to be resolved solely from inspection of static crystal structures. This Special Issue aims at addressing this important knowledge gap and collect new reports and insights from computational and experimental researchers on specific problems of great significance in GPCR signaling. The fundamental concept of “functional selectivity” or “ligand bias”, e.g., the molecular mechanisms for selectivity for different pathways and the design of new drugs targeting these pathways, is of enormous interest in molecular pharmacology, cell physiology, and drug development. Contributions to this issue, both in the form of original research or review articles, may cover all aspects of GPCR mechanism and drug design and multidisciplinary studies are particularly welcome.

Dr. Irina S. Moreira
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • G-Protein-Coupled receptors (GPCRs)
  • Molecular Mechanism
  • Functional Selectivity/Ligand Bias
  • Drug Design and Discovery
  • G-protein Coupling
  • Arrestin Coupling
  • In silico approaches in the study of GPCRs
  • Biochemical and Biophysical approaches in the study of GPCRs
  • Big Data in GPCR function/structure

Published Papers

This special issue is now open for submission.
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