GPCR Drug Discovery

Group Leader

Jana Selent

The group is focused on the functionality of G-protein-coupled receptors (GPCRs) in the context of CNS-related disorders, taking into account: receptor plasticity, activation mechanism, signalling bias, ligand binding, the effect of the membrane and other interaction partners. The ultimate goal is to translate the molecular insights obtained into the design of drug candidates with improved therapeutic profiles.

The main research lines are:

• In-silico Multi-Receptor Profiling of Antipsychotic Drugs. We study the molecular mechanisms of current antipsychotic drugs that are responsible for their clinical efficacies.

• GPCR Dimers as a Drug Target for the Treatment of Schizophrenia. Our group provides support for the design of bivalent ligands that selectively target a specific GPCR dimer. Once a target is validated, we apply diverse computational tools to obtain first small drug-like molecules towards this target.

• Membrane Lipid-Mediated Effects on GPCR signalling by studying direct and indirect membrane effects on receptor monomers and dimers using all-atom as well as coarse-grained simulation setups.

• Database for GPCR dynamics. The main mission of this project is to provide dynamic insights into crystallized receptors at a publicly accessible platform.

 Research group


Tomek Stepniewski (PhD Student)

Main PublicationsOngoing Research ProjectsParticipation in Research Networks 


Main Publications

• Ghosh E, Dwivedi H, Baidya M, Srivastava A, Kumari P, Stepniewski T, Kim HR, Lee MH, van Gastel J, Chaturvedi M, Roy D, Pandey S, Maharana J, Guixà-González R, Luttrell LM, Chung KY, Dutta S, Selent J, Shukla AK. Conformational Sensors and Domain Swapping Reveal Structural and Functional Differences between β-Arrestin Isoforms. Cell Rep 2019; 28(13): 3287-3299.e6. IF 7.815. Q1.

• Sánchez-Melgar A, Albasanz JL, Guixà-González R, Saleh N, Selent J, Martín M. The antioxidant resveratrol acts as a non-selective adenosine receptor agonist. Free Radical Biol Med 2019; 135: 261-273. IF 5.657. Q1.

• Abraham MJ, Apostolov RP, Barnoud J, Bauer P, Blau C, Bonvin AMJJ, Chavent M, Chodera JD, Condic-Jurkic K, Delemotte L, Grubmüller H, Howard RJ, Jordan EJ, Lindal E, Ollila OHS, Selent J, Smith DGA, Stansfeld PJ, Tiemann JKS, Trellet M, Woods CJ, Zhmurov A. Sharing Data from Molecular Simulations. J Chem Inf Model. 2019; 59(10): 4093-4099. IF 3.966. Q1.

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Ongoing Research Projects

• A novel paradigm for effective and safer treatment of schizophrenia: biased (ant) agonists with a characterized polypharmacological profile

- Financing institution: ERA-Net NEURON – European Commission / ISCIII

- Period: from 2018 to 2021

- Principal investigator: Selent, Jana

• Disección de los fundamentos de la eficacia superior de la clozapina para el tratamiento de la esquizofrenia: desde pruebas moleculares hasta evidencias cerebrales

- Financing institution: Fondo de Investigación Sanitaria. ISCIII (PI18/00094)

- Period: from 2018 to 2021

- Principal investigator: Selent, Jana

• La modulación alostérica del receptor D2 de la dopamina forma parte del mecanismo de acción del litio: de la evidencia molecular a la neuroimagen funcional

- Financing institution: Fondo de Investigación Sanitaria. ISCIII (PI15/00460)

- Period: from 2016 to 2020

- Principal investigator: Selent, Jana

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Participation in Research Networks

• European Research Network on Signal Transduction (ERNEST)

- Financing institution: European Commission

- Period: from 2019 to 2023

- Vice chair: Selent, Jana






C/ Doctor Aiguader, 88

08003 Barcelona

(+34) 93 316 04 00