List of works - Hugo Gutiérrez de Terán

3,4-Dihydropyrimidin-2(1<i>H</i>)-ones as Antagonists of the Human A<sub>2B</sub> Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

scientific article published on 29 December 2020

A C-terminal mutation of ATP1A3 underscores the crucial role of sodium affinity in the pathophysiology of rapid-onset dystonia-parkinsonism

scientific article published on 7 April 2009

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

scientific article published on 24 January 2019

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

scientific article

Author Correction: Inhibition of translation termination by small molecules targeting ribosomal release factors

scientific article published on 13 March 2020

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

scientific article published on 14 January 2016

Characterization of Ligand Binding to GPCRs Through Computational Methods

scientific article published in January 2018

Characterization of the dynamic events of GPCRs by automated computational simulations

scientific article published on February 2013

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

scientific article published on 25 May 2012

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

scientific article

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

scientific article published on 08 March 2011

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor.

scientific article

Computational approaches for ligand discovery and design in class-A G protein- coupled receptors

scientific article published on January 2013

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

scientific article

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

scientific article (publication date: April 2014)

Computer-aided design of GPCR ligands

scientific article published on January 2015

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

scientific article published on 4 January 2010

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

scientific article published on 24 November 2021

Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A2B Adenosine Receptor Antagonists

scientific article

Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A2A Adenosine Receptor: Prediction from Molecular Modeling.

scientific article

Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes

scientific article published on 09 February 2016

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

scientific article published on 9 August 2017

Enantiospecific Recognition at the A2B Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

scientific article published on 3 April 2017

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

scientific article published on 23 April 2020

Free energy calculations of A2A adenosine receptor mutation effects on agonist binding

scientific article published on 01 February 2015

Free energy calculations of RNA interactions

scientific article published on 19 February 2019

Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists

scientific article published on 16 July 2019

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

scientific article published on 15 May 2019

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

scientific article

GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 13 July 2020

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

scientific article

In silico directed chemical probing of the adenosine receptor family

scientific article

Inhibition of translation termination by small molecules targeting ribosomal release factors

scientific article published on 28 October 2019

Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum

scientific article

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists

scientific article published on 12 October 2012

Linear Interaction Energy: Method and Applications in Drug Design

scientific article published on 01 January 2012

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

scientific article published on 22 November 2005

Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors

scientific article published on 20 April 2011

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs.

scientific article published on 18 January 2018

Molecular Modelling of G Protein-Coupled Receptors Through the Web.

scientific article published on 8 February 2012

Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY.

scientific article published on 31 October 2013

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

scientific article published on 13 May 2010

Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site

scientific article published in March 2004

On the generation of catalytic antibodies by transition state analogues.

scientific article published in April 2003

Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1.

scientific article published on 12 November 2015

Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists.

scientific article published on 18 November 2009

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

scientific article

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 23 July 2020

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

scientific article

Pyrimidine derivatives as potent and selective A3 adenosine receptor antagonists

scientific article published on 27 December 2010

QligFEP: an automated workflow for small molecule free energy calculations in Q

scientific article published on 02 April 2019

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

scientific article published on 04 September 2019

Rational design of a cyclin A fluorescent peptide sensor.

scientific article

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold

scientific article

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

scientific article

Sodium ion binding pocket mutations and adenosine A2A receptor function.

scientific article published on 3 December 2014

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides

scientific article published on 25 April 2018

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

scientific article published in December 2017

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

scientific article

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

scientific article published on 29 October 2015

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

scientific article published on 10 November 2017

Structure-Based Rational Design of Adenosine Receptor Ligands

scientific article

Structure-based design of new KSP-Eg5 inhibitors assisted by a targeted multicomponent reaction

scientific article

Synthesis, adenosine receptor binding and 3D-QSAR of 4-substituted 2-(2'-furyl)-1,2,4-triazolo[1,5-a]quinoxalines

scientific article published on 24 January 2008

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

scientific article

The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor

scientific article

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

scientific article

Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors

scientific article

Towards a MIP-based alignment and docking in computer-aided drug design.

scientific article

Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition

scientific article published on 04 October 2019

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

scientific article

alpha-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases

scientific article published on 3 July 2009

List of works by Hugo Gutiérrez de Terán

3,4-Dihydropyrimidin-2(1<i>H</i>)-ones as Antagonists of the Human A<sub>2B</sub> Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition

A C-terminal mutation of ATP1A3 underscores the crucial role of sodium affinity in the pathophysiology of rapid-onset dystonia-parkinsonism

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

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

Author Correction: Inhibition of translation termination by small molecules targeting ribosomal release factors

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

Characterization of Ligand Binding to GPCRs Through Computational Methods

Characterization of the dynamic events of GPCRs by automated computational simulations

Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor

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

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

Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor.

Computational approaches for ligand discovery and design in class-A G protein- coupled receptors

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

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

Computer-aided design of GPCR ligands

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A2B Adenosine Receptor Antagonists

Discovery of 7-(Prolinol-N-yl)-2-phenylamino-thiazolo[5,4-d]pyrimidines as Novel Non-Nucleoside Partial Agonists for the A2A Adenosine Receptor: Prediction from Molecular Modeling.

Discovery of Potent and Highly Selective A2B Adenosine Receptor Antagonist Chemotypes

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists

Enantiospecific Recognition at the A2B Adenosine Receptor by Alkyl 2-Cyanoimino-4-substituted-6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylates

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

Free energy calculations of A2A adenosine receptor mutation effects on agonist binding

Free energy calculations of RNA interactions

Free-Energy Calculations for Bioisosteric Modifications of A3 Adenosine Receptor Antagonists

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

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

GPCRmd uncovers the dynamics of the 3D-GPCRome

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

In silico directed chemical probing of the adenosine receptor family

Inhibition of translation termination by small molecules targeting ribosomal release factors

Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists

Linear Interaction Energy: Method and Applications in Drug Design

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

Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors

Molecular Mechanisms in the Selectivity of Nonsteroidal Anti-Inflammatory Drugs.

Molecular Modelling of G Protein-Coupled Receptors Through the Web.

Mutagenesis and computational modeling of human G-protein-coupled receptor Y2 for neuropeptide Y and peptide YY.

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

Novel approaches for modeling of the A1 adenosine receptor and its agonist binding site

On the generation of catalytic antibodies by transition state analogues.

Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1.

Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

Phe369(7.38) at human 5-HT(7) receptors confers interspecies selectivity to antagonists and partial agonists.

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

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

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

Pyrimidine derivatives as potent and selective A3 adenosine receptor antagonists

QligFEP: an automated workflow for small molecule free energy calculations in Q

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

Rational design of a cyclin A fluorescent peptide sensor.

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold

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

Sodium ion binding pocket mutations and adenosine A2A receptor function.

Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Aryl Sulfonamides

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

Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding

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

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

Structure-Based Rational Design of Adenosine Receptor Ligands

Structure-based design of new KSP-Eg5 inhibitors assisted by a targeted multicomponent reaction

Synthesis, adenosine receptor binding and 3D-QSAR of 4-substituted 2-(2'-furyl)-1,2,4-triazolo[1,5-a]quinoxalines

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

The role of a sodium ion binding site in the allosteric modulation of the A(2A) adenosine G protein-coupled receptor

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

Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors

Towards a MIP-based alignment and docking in computer-aided drug design.

Trifluorinated Pyrimidine-Based A2B Antagonists: Optimization and Evidence of Stereospecific Recognition

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

alpha-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases