Hugo Gutierrez de Teran

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Conflitti, Paolo; Lyman, Edward; Sansom, Mark S. P.; Hildebrand, Peter W. et al.

Part of Nature reviews. Drug discovery, p. 251-275, 2025

• DOI for Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist

Tandaric, Tana; Gutiérrez-de-Terán, Hugo

Part of Journal of Physical Chemistry B, p. 886-899, 2025

• DOI for Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist
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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

Aranda-Garcia, David; Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; Garcia-Recio, Adrian et al.

Part of Nature Communications, 2025

• DOI for Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways
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Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach

Anazia, Kara; Koenekoop, Lucien; Ferre, Guillaume; Petracco, Enzo et al.

Part of Journal of Biological Chemistry, 2024

• DOI for Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach
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Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

van den Broek, Remco L.; Bello, Xabier; Küpper, Rebecca V.; van Westen, Gerard J. P. et al.

Part of Bioinformatics, 2024

• DOI for Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell
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Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist

Tandaric, Tana; Gutiérrez-de-Terán, Hugo

Part of Journal of Physical Chemistry B, p. 886-899, 2025

• DOI for Ligand and Residue Free Energy Perturbations Solve the Dual Binding Mode Proposal for an A_2BAR Partial Agonist
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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

Aranda-Garcia, David; Stepniewski, Tomasz Maciej; Torrens-Fontanals, Mariona; Garcia-Recio, Adrian et al.

Part of Nature Communications, 2025

• DOI for Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways
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Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach

Anazia, Kara; Koenekoop, Lucien; Ferre, Guillaume; Petracco, Enzo et al.

Part of Journal of Biological Chemistry, 2024

• DOI for Interaction networks within disease-associated GaS variants characterized by an integrative biophysical approach
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Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell

van den Broek, Remco L.; Bello, Xabier; Küpper, Rebecca V.; van Westen, Gerard J. P. et al.

Part of Bioinformatics, 2024

• DOI for Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell
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Benzylhydroxamic acids as inhibitors of insulin regulated aminopeptidase (IRAP)

Beveridge, Julia; Söderström, Marcus; Prieto-Díaz, Rubén; Gutierrez-de-Teran, Hugo et al.

Part of European Journal of Medicinal Chemistry Reports, 2024

• DOI for Benzylhydroxamic acids as inhibitors of insulin regulated aminopeptidase (IRAP)
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N-(Heteroaryl)thiophene sulfonamides as angiotensin AT2 receptor ligands

Wannberg, Johan; Gising, Johan; Henriksson, Martin; Vo, Duc Duy et al.

Part of European Journal of Medicinal Chemistry, 2024

• DOI for N-(Heteroaryl)thiophene sulfonamides as angiotensin AT2 receptor ligands
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Exploring Biginelli-based scaffolds as A_2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents

Prieto-Diaz, Ruben; Fojo-Carballo, Hugo; Majellaro, Maria; Tandaric, Tana et al.

Part of Biomedicine and Pharmacotherapy, 2024

• DOI for Exploring Biginelli-based scaffolds as A_2B adenosine receptor antagonists: Unveiling novel structure-activity relationship trends, lead compounds, and potent colorectal anticancer agents
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Exploring the Effect of Halogenation in a Series of Potent and Selective A_2B Adenosine Receptor Antagonists

Prieto-Díaz, Rubén; González-Gómez, Manuel; Fojo-Carballo, Hugo; Azuaje, Jhonny et al.

Part of Journal of Medicinal Chemistry, p. 890-912, 2023

• DOI for Exploring the Effect of Halogenation in a Series of Potent and Selective A_2B Adenosine Receptor Antagonists
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Slow conformational dynamics of the human A(2A) adenosine receptor are temporally ordered

Wei, Shushu; Thakur, Naveen; Ray, Arka P.; Jin, Beining et al.

Part of Structure, p. 329, 2022

• DOI for Slow conformational dynamics of the human A(2A) adenosine receptor are temporally ordered

Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors

Bongers, B. J.; Gonzalez, M. Gorostiola; Wang, X.; van Vlijmen, H. W. T. et al.

Part of Scientific Reports, 2022

• DOI for Pan-cancer functional analysis of somatic mutations in G protein-coupled receptors
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Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists

Miranda-Pastoriza, Dario; Bernardez, Rodrigo; Azuaje, Jhonny; Prieto-Diaz, Ruben et al.

Part of ACS Medicinal Chemistry Letters, p. 243-249, 2022

• DOI for Exploring Non-orthosteric Interactions with a Series of Potent and Selective A(3) Antagonists
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Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists

Val, Cristina; Rodriguez-Garcia, Carlos; Prieto-Diaz, Ruben; Crespo, Abel et al.

Part of Journal of Medicinal Chemistry, p. 2091-2106, 2022

• DOI for Optimization of 2-Amino-4,6-diarylpyrimidine-5-carbonitriles as Potent and Selective A(1) Antagonists
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A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

Tay, Apple Hui Min; Prieto-Diaz, Ruben; Neo, Shiyong; Tong, Le et al.

Part of Journal for ImmunoTherapy of Cancer, 2022

• DOI for A_2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
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Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-based Inhibitors

Reddy Vanga, Sudarsana; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Part of Frontiers in Molecular Biosciences, 2021

• DOI for Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-based Inhibitors
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Potent and Subtype-Selective Dopamine D-2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

Mallo-Abreu, Ana; Reyes-Resina, Irene; Azuaje, Jhonny; Franco, Rafael et al.

Part of Journal of Medicinal Chemistry, p. 8710-8726, 2021

• DOI for Potent and Subtype-Selective Dopamine D-2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach

Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines

Cruz-Lopez, Olga; Ner, Matilde; Nerin-Fonz, Francho; Jimenez-Martinez, Yaiza et al.

Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 1553-1563, 2021

• DOI for Design, synthesis, HER2 inhibition and anticancer evaluation of new substituted 1,5-dihydro-4,1-benzoxazepines
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Physiological, Pathological Roles and Pharmacology of Insulin Regulated Aminopeptidase: Editorial

Chai, Siew Yeen; Gutiérrez-de-Terán, Hugo; Stratikos, Efstratios

Part of Frontiers in Molecular Biosciences, 2021

• DOI for Physiological, Pathological Roles and Pharmacology of Insulin Regulated Aminopeptidase: Editorial
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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

Jespers, Willem; Heitman, Laura H.; IJzerman, Adriaan P.; Sotelo, Eddy et al.

Part of PloS Computational Biology, 2021

• DOI for Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
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Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition

Wang, Xuesong; Jespers, Willem; Prieto-Diaz, Ruben; Majellaro, Maria et al.

Part of Scientific Reports, 2021

• DOI for Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
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3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition

Majellaro, María; Jespers, Willem; Crespo, Abel; Núñez, María J. et al.

Part of Journal of Medicinal Chemistry, p. 458-480, 2021

• DOI for 3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A_2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and Enantiospecific Recognition

Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

Gao, Yongzhi; van Haren, Matthijs J.; Buijs, Ned; Innocenti, Paolo et al.

Part of Journal of Medicinal Chemistry, p. 12938-12963, 2021

• DOI for Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics
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N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands

Wannberg, Johan; Gising, Johan; Lindman, Jens; Salander, Jessica et al.

Part of Bioorganic & Medicinal Chemistry, 2021

• DOI for N-(Methyloxycarbonyl)thiophene sulfonamides as high affinity AT2 receptor ligands

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

Jespers, Willem; Verdon, Gregory; Azuaje, Jhonny; Majellaro, Maria et al.

Part of Angewandte Chemie International Edition, p. 16536-16543, 2020

• DOI for X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A(2A) Adenosine Receptor Antagonists

GPCRmd uncovers the dynamics of the 3D-GPCRome

Rodriguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna K. S.; Aranda-Garcia, David et al.

Part of Nature Methods, p. 777-787, 2020

• DOI for GPCRmd uncovers the dynamics of the 3D-GPCRome

Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A(2B) Adenosine Receptor Antagonists

Mallo-Abreu, Ana; Prieto-Diaz, Ruben; Jespers, Willem; Azuaje, Jhonny et al.

Part of Journal of Medicinal Chemistry, p. 7721-7739, 2020

• DOI for Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A(2B) Adenosine Receptor Antagonists

Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists

Vasile, Silvana; Hallberg, Anders; Sallander, Jessica; Hallberg, Mathias et al.

Part of Biomolecules, 2020

• DOI for Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists
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Full length article Characterization of cancer -related somatic mutations in the adenosine A 2B receptor

Wang, Xuesong; Jespers, Willem; Bongers, Brandon J.; Jansen, Maria C. C. Habben et al.

Part of European Journal of Pharmacology, 2020

• DOI for Full length article Characterization of cancer -related somatic mutations in the adenosine A 2B receptor

Macrocyclic Peptidomimetics as Inhibitors of Insulin-Regulated Aminopeptidase (IRAP)

Barlow, Nicholas; Reddy Vanga, Sudarsana; Sävmarker, Jonas; Sandström, Anja et al.

Part of RSC Medicinal chemistry, p. 234-244, 2020

• DOI for Macrocyclic Peptidomimetics as Inhibitors of Insulin-Regulated Aminopeptidase (IRAP)

Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors

Engen, Karin; Reddy Vanga, Sudarsana; Lundbäck, Thomas; Agalo, Faith et al.

Part of ChemistryOpen, p. 325-337, 2020

• DOI for Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro-Oxindole Dihydroquinazolinones as IRAP Inhibitors
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Free energy calculations of RNA interactions

Lind, Christoffer; Esguerra, Mauricio; Jespers, Willem; Satpati, Priyadarshi et al.

Part of Methods, p. 85-95, 2019

• DOI for Free energy calculations of RNA interactions

Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R

Shebanits, Kateryna; Vasile, Silvana; Xu, Bo; Gutiérrez-de-Terán, Hugo et al.

Part of Neuropeptides, 2019

• DOI for Functional characterization in vitro of twelve naturally occurring variants of the human pancreatic polypeptide receptor NPY4R
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QligFEP: an automated workflow for small molecule free energy calculations in Q

Jespers, Willem; Esguerra, Mauricio; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Part of Journal of Cheminformatics, 2019

• DOI for QligFEP: an automated workflow for small molecule free energy calculations in Q
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QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

Jespers, Willem; Isaksen, Geir V; Andberg, Tor A H; Vasile, Silvana et al.

Part of Journal of Chemical Theory and Computation, p. 5461-5473, 2019

• DOI for QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in Q

A Series of Analogues to the AT₂R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

Isaksson, Rebecka; Lindman, Jens; Wannberg, Johan; Sallander, Jessica et al.

Part of ChemistryOpen, p. 114-125, 2019

• DOI for A Series of Analogues to the AT₂R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode
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Inhibition of translation termination by small molecules targeting ribosomal release factors

Ge, Xueliang; Oliveira, Ana; Hjort, Karin; Bergfors, Terese et al.

Part of Scientific Reports, 2019

• DOI for Inhibition of translation termination by small molecules targeting ribosomal release factors
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Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists

Jandova, Zuzana; Jespers, Willem; Sotelo, Eddy; Gutiérrez-de-Terán, Hugo et al.

Part of International Journal of Molecular Sciences, 2019

• DOI for Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists
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Trifluorinated Pyrimidine-Based A(2B) Antagonists: Optimization and Evidence of Stereospecific Recognition

Mallo-Abreu, Ana; Majellaro, Maria; Jespers, Willem; Azuaje, Jhonny et al.

Part of Journal of Medicinal Chemistry, p. 9315-9330, 2019

• DOI for Trifluorinated Pyrimidine-Based A(2B) Antagonists: Optimization and Evidence of Stereospecific Recognition

Molecular mechanisms in the selectivity of nonsteroidal anti-inflammatory drugs

Shamsudin, Yasmin; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Part of Biochemistry, p. 1236-1248, 2018

• DOI for Molecular mechanisms in the selectivity of nonsteroidal anti-inflammatory drugs

Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y-₂ Receptor

Xu, Bo; Vasile, Silvana; Østergaard, Søren; Paulsson, Johan F. et al.

Part of Molecular Pharmacology, p. 323-334, 2018

• DOI for Elucidation of the Binding Mode of the Carboxyterminal Region of Peptide YY to the Human Y-₂ Receptor
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Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides

Reddy Vanga, Sudarsana; Sävmarker, Jonas; Ng, Leelee; Larhed, Mats et al.

Part of ACS Omega, p. 4509-4521, 2018

• DOI for Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides
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Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica

Stern, Ana Laura; Van der Verren, Sander Egbert; Kanchugal Puttaswamy, Sandesh; Näsvall, Joakim et al.

Part of Journal of Biological Chemistry, p. 11481-11490, 2018

• DOI for Structural mechanism of AadA, a dual specificity aminoglycoside adenylyltransferase from Salmonella enterica
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Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations

Shamsudin, Yasmin; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Part of Biochemistry, p. 1911-1920, 2017

• DOI for Probing the Time Dependency of Cyclooxygenase-1 Inhibitors by Computer Simulations

Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors

Jespers, Willem; Oliveira, Ana; Prieto-Diaz, Ruben; Majellaro, Maria et al.

Part of Molecules, 2017

• DOI for Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors
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3-Oxopyridazin-5-yl-Chalcone Hybrids: Potent Antiplatelet Agents That Prevent Glycoprotein IIb/IIIa Activation

El Maatougui, Abdelaziz; Yanez, Matilde; Crespo, Abel; Fraiz, Nuria et al.

Part of ChemistrySelect, p. 4920-4933, 2017

• DOI for 3-Oxopyridazin-5-yl-Chalcone Hybrids: Potent Antiplatelet Agents That Prevent Glycoprotein IIb/IIIa Activation

The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site

Nohr, Anne Cathrine; Jespers, Willem; Shehata, Mohamed A.; Floryan, Leonard et al.

Part of Scientific Reports, 2017

• DOI for The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site
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Effect of Nitrogen Atom Substitution in A(3) Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

Azuaje, Jhonny; Jespers, Willem; Yaziji, Vicente; Mallo, Ana et al.

Part of Journal of Medicinal Chemistry, p. 7502-7511, 2017

• DOI for Effect of Nitrogen Atom Substitution in A(3) Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

Enantiospecific Recognition at the A(2B) Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

Carbajales, Carlos; Azuaje, Jhonny; Oliveira, Ana; Loza, Maria I. et al.

Part of Journal of Medicinal Chemistry, p. 3372-3382, 2017

• DOI for Enantiospecific Recognition at the A(2B) Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A(2B) adenosine receptor antagonists

Crespo, Abel; El Maatougui, Abdelaziz; Azuaje, Jhonny; Escalante, Luz et al.

Part of Chemistry of Heterocyclic Compounds, p. 316-321, 2017

• DOI for Exploring the influence of the substituent at position 4 in a series of 3,4-dihydropyrimidin-2(1H)-one A(2B) adenosine receptor antagonists

Binding to and Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Macrocyclic Disulfides Enhances Spine Density

Diwakarla, Shanti; Nylander, Erik; Grönbladh, Alfhild; Reddy Vanga, Sudarsana et al.

Part of Molecular Pharmacology, p. 413-424, 2016

• DOI for Binding to and Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Macrocyclic Disulfides Enhances Spine Density

Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures

Diwakarla, Shanti; Nylander, Erik; Grönbladh, Alfhild; Vanga, Sudarsana Reddy et al.

Part of ACS Chemical Neuroscience, p. 1383-1392, 2016

• DOI for Aryl Sulfonamide Inhibitors of Insulin-Regulated Aminopeptidase Enhance Spine Density in Primary Hippocampal Neuron Cultures

Structural determinants of subtype selectivity and functional activity of angiotensin II receptors

Sallander, Jessica; Wallinder, Charlotta; Hallberg, Anders; Åqvist, Johan et al.

Part of Bioorganic & Medicinal Chemistry Letters, p. 1355-1359, 2016

• DOI for Structural determinants of subtype selectivity and functional activity of angiotensin II receptors

Computational exploration of the binding mode of heme-dependent stimulators into the active catalytic domain of soluble guanylate cyclase

Agullo, Luis; Buch, Ignasi; Gutierrez-de-Teran, Hugo; Garcia-Dorado, David et al.

Part of Proteins, p. 1534-1548, 2016

• DOI for Computational exploration of the binding mode of heme-dependent stimulators into the active catalytic domain of soluble guanylate cyclase

Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes

El Maatougui, Abdelaziz; Azuaje, Jhonny; Gonzalez-Gomez, Manuel; Miguez, Gabriel et al.

Part of Journal of Medicinal Chemistry, p. 1967-1983, 2016

• DOI for Discovery of Potent and Highly Selective A(2B) Adenosine Receptor Antagonist Chemotypes

Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A(2A) Adenosine Receptor: Prediction from Molecular Modeling

Bharate, Sandip B.; Singh, Baljinder; Kachler, Sonja; Oliveira, Ana et al.

Part of Journal of Medicinal Chemistry, p. 5922-5928, 2016

• DOI for Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A(2A) Adenosine Receptor: Prediction from Molecular Modeling

GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors

Esguerra, Mauricio; Siretskiy, Alexey; Bello, Xabier; Sallander, Jessica et al.

Part of Nucleic Acids Research, 2016

• DOI for GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors
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Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1

Shamsudin, Yasmin; Kazemi, Masoud; Gutierrez-de-Teran, Hugo; Åqvist, Johan

Part of Biochemistry, p. 7283-7291, 2015

• DOI for Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1

Understanding ligand binding and receptor selectivity through molecular simulations

de Teran, Hugo Gutierrez

Part of European Biophysics Journal, 2015

Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists

Azuaje, Jhonny; Carbajales, Carlos; Gonzalez-Gomez, Manuel; Coelho, Alberto et al.

Part of Future Medicinal Chemistry, p. 1373-1380, 2015

• DOI for Pyrazin-2(1H)-ones as a novel class of selective A3 adenosine receptor antagonists

New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

Rodriguez, Anna; Guerrero, Angel; Gutierrez de Teran, Hugo; Rodriguez, David et al.

Part of MedChemComm, p. 1178-1185, 2015

• DOI for New selective A(2A) agonists and A(3) antagonists for human adenosine receptors: synthesis, biological activity and molecular docking studies

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding

Keränen, Henrik; Åqvist, Johan; Gutierrez-de-Teran, Hugo

Part of Chemical Communications, p. 3522-3525, 2015

• DOI for Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding

Sodium Ion Binding Pocket Mutations and Adenosine A(2A) Receptor Function

Massink, Arnault; Gutierrez-de-Teran, Hugo; Lenselink, Eelke B.; Zacarias, Natalia V. Ortiz et al.

Part of Molecular Pharmacology, p. 305-313, 2015

• DOI for Sodium Ion Binding Pocket Mutations and Adenosine A(2A) Receptor Function

Selective chaperone effect of aminocyclitol derivatives on G202R and other mutant glucocerebrosidases causing Gaucher disease

Serra-Vinardell, Jenny; Diaz, Lucia; Guitierrez-de Teran, Hugo; Sanchez-Olle, Gessarni et al.

Part of International Journal of Biochemistry and Cell Biology, p. 245-254, 2014

• DOI for Selective chaperone effect of aminocyclitol derivatives on G202R and other mutant glucocerebrosidases causing Gaucher disease

Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors

Boukharta, Lars; Gutierréz de Terán, Hugo; Åqvist, Johan

Part of PloS Computational Biology, 2014

• DOI for Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors
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Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors

Shamsudin, Yasmin; Gutiérrez de Terán, Hugo; Boukharta, Lars; Åqvist, Johan

Part of Journal of Chemical Information and Modeling, p. 1488-1499, 2014

• DOI for Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors

Structure-Based Design of New KSP-Eg5 Inhibitors Assisted by a Targeted Multicomponent Reaction

Carbajales, Carlos; Prado, Miguel Angel; Gutierrez-de-Teran, Hugo; Cores, Angel et al.

Part of ChemBioChem, p. 1471-1480, 2014

• DOI for Structure-Based Design of New KSP-Eg5 Inhibitors Assisted by a Targeted Multicomponent Reaction

Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

Keränen, Henrik; Gutiérrez-de-Terán, Hugo; Åqvist, Johan

Part of PLOS ONE, 2014

• DOI for Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding
• Download full text (pdf) of Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

The roles of computational chemistry in the ligand design of G protein-coupled receptors: how far have we come and what should we expect?

Gutierrez de Teran, Hugo

Part of Future Medicinal Chemistry, p. 251-254, 2014

• DOI for The roles of computational chemistry in the ligand design of G protein-coupled receptors: how far have we come and what should we expect?

Residue HIS264 in Extracellular Loop 3 of Adenosine A(2A) Receptor is Critical for the Kinetics of Ligand Binding

Rodriguez Carracedo, J.; de la Fuente Gonzalez, R. A.; Varela Lara, I; Brea Floriani, J. et al.

Part of Basic & Clinical Pharmacology & Toxicology, p. 22-22, 2014

Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A(2B) Adenosine Receptor Antagonists

Crespo, Abel; El Maatougui, Abdelaziz; Biagini, Pierfrancesco; Azuaje, Jhonny et al.

Part of ACS Medicinal Chemistry Letters, p. 1031-1036, 2013

• DOI for Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A(2B) Adenosine Receptor Antagonists

Mutagenesis and Computational Modeling of Human G‑Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY

Xu, Bo; Fällmar, Helena; Boukharta, Lars; Pruner, Jasna et al.

Part of Biochemistry, p. 7987-7998, 2013

• DOI for Mutagenesis and Computational Modeling of Human G‑Protein-Coupled Receptor Y2 for Neuropeptide Y and Peptide YY

Characterization of the dynamic events of GPCRs by automated computational simulations

Gutierrez-de-Teran, Hugo; Bello, Xabier; Rodriguez, David

Part of Biochemical Society Transactions, p. 205-212, 2013

• DOI for Characterization of the dynamic events of GPCRs by automated computational simulations

The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A(2A) Adenosine G Protein-Coupled Receptor

Gutlerrez-de-Teran, Hugo; Massink, Arnault; Rodriguez, David; Liu, Wei et al.

Part of Structure, p. 2175-2185, 2013

• DOI for The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A(2A) Adenosine G Protein-Coupled Receptor

Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes

Fällmar, Helena; Åkerberg, Helena; Gutiérrez-de-Terán, Hugo; Lundell, Ingrid et al.

Part of Neuropeptides, p. 293-300, 2011

• DOI for Identification of positions in the human neuropeptide Y/peptide YY receptor Y2 that contribute to pharmacological differences between receptor subtypes

Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to beta-Glucocerebrosidase

Diaz, Lucia; Bujons, Jordi; Delgado, Antonio; Gutierrez-de-Teran, Hugo et al.

Part of Journal of Chemical Information and Modeling, p. 601-611, 2011

• DOI for Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to beta-Glucocerebrosidase

Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions

Åkerberg, Helena; Fällmar, Helena; Sjödin, Paula; Boukharta, Lars et al.

Part of Regulatory Peptides, p. 120-129, 2010

• DOI for Mutagenesis of human neuropeptide Y/peptide YY receptor Y2 reveals additional differences to Y1 in interactions with highly conserved ligand positions

Phe369(7.38) at human 5-HT7 receptors confers interspecies selectivity to antagonists and partial agonists

Varin, Thibault; Gutierrez-de-Teran, Hugo; Castro, Marian; Brea, Jose et al.

Part of British Journal of Pharmacology, p. 1069-1081, 2010

• DOI for Phe369(7.38) at human 5-HT7 receptors confers interspecies selectivity to antagonists and partial agonists

α-Substituted Norstatines as the Transistion-State Mimic in Inhibitors of Multiple Digestive Vacuole Malaria Aspartic Proteases

Orrling, Kristina M.; Marzahn, Melissa; Gutiérrez-de-Terán, Hugo; Åqvist, Johan et al.

Part of Bioorganic & Medicinal Chemistry, p. 5933-5949, 2009

• DOI for α-Substituted Norstatines as the Transistion-State Mimic in Inhibitors of Multiple Digestive Vacuole Malaria Aspartic Proteases

Computational inhibitor design against malaria plasmepsins

Bjelic, Sinisa; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Ersmark, Karolina et al.

Part of Cellular and Molecular Life Sciences (CMLS), p. 2285-2305, 2007

• DOI for Computational inhibitor design against malaria plasmepsins

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Ersmark, Karolina; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Hamelink, Elizabeth et al.

Part of Biorganic & Medicinal Chemistry, p. 2197-2208, 2006

• DOI for Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

Gutiérrez-de-Terán, Hugo; Nervall, Martin; Dunn, Ben M.; Clemente, Jose C. et al.

Part of FEBS Letters, p. 5910-5916, 2006

• DOI for Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor

Inhibitor binding to the Plasmepsin IV aspartic protease from Plasmodium falciparum

Gutiérrez-de-Terán, Hugo; Nervall, Martin; Ersmark, Karolina; Liu, Peng et al.

Part of Biochemistry, p. 10529-10541, 2006

• DOI for Inhibitor binding to the Plasmepsin IV aspartic protease from Plasmodium falciparum

Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV

Ersmark, Karolina; Nervall, Martin; Gutiérrez-de-Terán, Hugo; Hamelink, Elizabeth et al.

Part of Bioorganic & Medicinal Chemistry, p. 2197-2208, 2006

Comparative analysis of putative agonist-binding modes in the human A1 adenosine

Gutiérrez-de-Terán, Hugo; Pastor, Manuel; Centeno, Nuria B; Aqvist, Johan et al.

Part of Chembiochem, p. 841-9, 2004

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Conflitti, Paolo; Lyman, Edward; Sansom, Mark S. P.; Hildebrand, Peter W. et al.

Part of Nature reviews. Drug discovery, p. 251-275, 2025

• DOI for Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

Jespers, Willem; Schiedel, Anke C.; Heitman, Laura H.; Cooke, Robert M. et al.

Part of TIPS - Trends in Pharmacological Sciences, p. 75-89, 2018

• DOI for Structural Mapping of Adenosine Receptor Mutations: Ligand Binding and Signaling Mechanisms

Structure-Based Rational Design of Adenosine Receptor Ligands

Gutiérrez-de-Terán, Hugo; Sallander, Jessica; Sotelo, Eddy

Part of Current Topics in Medicinal Chemistry, p. 40-58, 2017

• DOI for Structure-Based Rational Design of Adenosine Receptor Ligands

Free energy calculations for protein-ligand binding prediction

Jespers, Willem; Åqvist, Johan; Gutiérrez-de-Terán, Hugo

Part of Protein-Ligand Interactions and Drug Design, p. 203-226, Springer Nature, 2021

• DOI for Free energy calculations for protein-ligand binding prediction

Characterization of Ligand Binding to GPCRs Through Computational Methods

Vasile, Silvana; Esguerra, Mauricio; Jespers, Willem; Oliveira, Ana et al.

Part of Computational Methods for GPCR Drug Discovery, p. 23-44, Humana Press, 2018

• DOI for Characterization of Ligand Binding to GPCRs Through Computational Methods

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A_2A Adenosine Receptor Antagonists

Jespers, Willem; Verdon, Grégory; Azuaje, Jhonny; Jhonny, Maria et al.

Predicting conformational selectivity in a prototypical GPCR

Jespers, Willem; Torres, Katherin; van Veen, Amber; Wang, Xuesong et al.