List of works - Isabel Rozas

15N and13C NMR spectroscopy of 1,2,6-thiadiazine 1,1-dioxide derivatives and fused systems

A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride

scientific article published on 01 August 2017

A structure-reactivity study of the binding of acetylglutamate to carbamoyl phosphate synthetase I

scientific article published on 01 February 1990

A theoretical study of the interactions of NF3with neutral ambidentate electron donor and acceptor molecules

scientific article published on 29 October 2010

A two-pronged attack on DNA: targeting guanine quadruplexes with nonplanar porphyrins and DNA-binding small molecules.

scientific article

Adrenoceptors: ligand-activated molecular dynamics.

scientific article

Aminoalkyl Derivatives of Guanidine Diaromatic Minor Groove Binders with Antiprotozoal Activity

scientific article

An ab initio study of the NMR properties (absolute shieldings and NICS) of a series of significant aromatic and antiaromatic compounds

Antidepressant-like properties of three new α2-adrenoceptor antagonists

scientific article published on 11 September 2012

Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions

scientific article published on 20 May 2015

Aromatic bis-N-hydroxyguanidinium derivatives: synthesis, biophysical, and biochemical evaluations.

scientific article

Comparative molecular dynamics simulations of uncomplexed, 'agonist-bound' and 'antagonist-bound' alpha1A adrenoceptor models.

scientific article published on August 2005

Computational approach to the basicity of a series of α1-adrenoceptor ligands in aqueous solution

scientific article published on 15 February 2007

Computational development of an α1A-adrenoceptor model in a membrane mimic

scientific article published on 01 November 2004

Computational study of antagonist/alpha1A adrenoceptor complexes--observations of conformational variations on the formation of ligand/receptor complexes.

scientific article published in January 2006

Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides

scientific article published on 4 January 2008

Correction to α2-Adrenoceptor Antagonists: Synthesis, Pharmacological Evaluation, and Molecular Modeling Investigation of Pyridinoguanidine, Pyridino-2-aminoimidazoline and Their Derivatives

scientific article published on 14 April 2015

Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design.

scientific article published on 15 November 2017

Dual-binding conjugates of diaromatic guanidines and porphyrins for recognition of G-quadruplexes

scientific article published on 10 July 2020

Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition: A shape analysis study

scientific article published on 01 December 1994

Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents.

scientific article published on 27 March 2018

Exploring the Anti-Cancer Mechanism of Novel 3,4'-Substituted Diaryl Guanidinium Derivatives

scientific article published on 21 December 2020

Fused 1,2,6-Thiadiazines Tetrahydrobenzo[b]thieno[2,3-c] [1,2,6]thiadiazine 2,2-Dioxides

scholarly article by Pilar Goya et al published 1984 in Archiv der Pharmazie - Chemistry in Life Sciences

Guanidine Complexes of Platinum: A Theoretical Study

scientific article published on 16 July 2014

Guanidine and 2-Aminoimidazoline Aromatic Derivatives as α2-Adrenoceptor Antagonists, 1: Toward New Antidepressants with Heteroatomic Linkers

scientific article published on 10 August 2007

Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor antagonists. 2. Exploring alkyl linkers for new antidepressants.

scientific article published on 7 May 2008

Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor ligands: searching for structure-activity relationships

scientific article published in February 2009

Guanidine-based α2-adrenoceptor ligands: Towards selective antagonist activity

scientific article published on 27 May 2014

Guanidinium-based derivatives: searching for new kinase inhibitors.

scientific article

High DNA affinity of a series of peptide linked diaromatic guanidinium-like derivatives.

scientific article

I(2)-imidazoline binding site affinity of a structurally different type of ligands.

scientific article published in May 2002

Imidazoline binding sites and their ligands: an overview of the different chemical structures.

scientific article published in September 2004

Improving antidepressant drugs: update on recently patented compounds

scientific article published on June 2009

Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene

scientific article published on 01 June 2015

Interaction of anions with perfluoro aromatic compounds.

scientific article

Interrelation between electrostatic and lipophilicity potentials on molecular surfaces

scientific article published in April 1995

Isouronium and N-hydroxyguanidinium derivatives as Cell growth inhibitors: A comparative study.

scientific article published on 22 March 2016

Modelling the interaction of catecholamines with the alpha 1A adrenoceptor towards a ligand-induced receptor structure.

scientific article published in June 2005

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

scientific article published on 18 October 2019

Molecular modeling of (E)-1-alkyl-4(3)-[2-(1H-azolyl)vinyl]-pyridinium salts and evaluation of their behavior towards choline acetyltransferase

scientific article published on 01 May 1997

Multiple hydrogen bonds and tautomerism in naphthyridine derivatives

article

N-Glycosyl-thiophene-2-carboxamides: synthesis, structure and effects on the growth of diverse cell types

scientific article published on 22 May 2006

New aromatic iminoimidazolidine derivatives as alpha1-adrenoceptor antagonists: a novel synthetic approach and pharmacological activity.

scientific article

New bis(2-aminoimidazoline) and bisguanidine DNA minor groove binders with potent in vivo antitrypanosomal and antiplasmodial activity

scientific article published on 5 February 2008

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

scientific article published on 19 September 2013

Novel synthesis and pharmacological evaluation as alpha2-adrenoceptor ligands of O-phenylisouronium salts

scientific article

On the nature of hydrogen bonds: an overview on computational studies and a word about patterns.

scientific article published on 23 February 2007

On the search of new I2-IBS aliphatic ligands: Bis-guanidino carbonyl derivatives

scientific article published on 23 August 2007

Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands

scientific article published on 27 March 2019

Probing a 3,4'-bis-guanidinium diaryl derivative as an allosteric inhibitor of the Ras pathway.

scientific article published on 18 August 2015

Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions

scientific article published on 17 October 2011

Recent developments in compounds acting in the DNA minor groove

scientific article published on 12 December 2018

Regioselectivity in the Intramolecular Heck Reaction of a Series of Cyclic Sulfonamides: An Experimental and Computational Study

scientific article published on 11 September 2012

Similarity studies on guanidinium, imidazolinium, and imidazolium cations: toward new bradykinin antagonists

scientific article published on 01 June 1998

Stereoisomer Discrimination in Complexes of Halogen-Substituted Difuranes and Li or Na Cations

scientific article published on 01 December 2006

Structure-activity relationships of new Organotin(IV) anticancer agents and their cytotoxicity profile on HL-60, MCF-7 and HeLa human cancer cell lines

scientific article published on 16 July 2019

Study of Meldrum's Acid Cyclization Reactions.

scientific article published on 21 February 2018

Substituted conformationally restricted guanidine derivatives: Probing the α2-adrenoceptors' binding pocket.

scientific article published on 9 July 2016

Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds

scientific article published in April 2003

Synthesis of 4-Alkylpyrazoles as Inhibitors of Liver Alcohol Dehydrogenase

scientific article published on 01 May 1994

Synthesis, biological evaluation and molecular modeling study of 5-trifluoromethyl-Δ2-pyrazoline and isomeric 5/3-trifluoromethylpyrazole derivatives as anti-inflammatory agents

scientific article published on 07 October 2013

Theoretical Study of the Interaction between the Guanidinium Cation and Chloride and Sulfate Anions

scientific article published in September 2005

Theoretical proton affinities of α1 adrenoceptor ligands

scientific article published on 25 October 2005

Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors.

scientific article

Towards more specific O6-methylguanine-DNA methyltransferase (MGMT) inactivators

scientific article published on 27 January 2011

Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives.

scientific article published on 15 October 2010

Understanding the guanidine-like cationic moiety for optimal binding into the DNA minor groove

scientific article

Unexpected DNA Affinity and Sequence Selectivity through Core Rigidity in Guanidinium-Based Minor Groove Binders

scientific article published on 11 September 2014

α2-adrenoceptor antagonists: synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives

scientific article published on 2 January 2015

List of works by Isabel Rozas

15N and13C NMR spectroscopy of 1,2,6-thiadiazine 1,1-dioxide derivatives and fused systems

A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride

A structure-reactivity study of the binding of acetylglutamate to carbamoyl phosphate synthetase I

A theoretical study of the interactions of NF3with neutral ambidentate electron donor and acceptor molecules

A two-pronged attack on DNA: targeting guanine quadruplexes with nonplanar porphyrins and DNA-binding small molecules.

Adrenoceptors: ligand-activated molecular dynamics.

Aminoalkyl Derivatives of Guanidine Diaromatic Minor Groove Binders with Antiprotozoal Activity

An ab initio study of the NMR properties (absolute shieldings and NICS) of a series of significant aromatic and antiaromatic compounds

Antidepressant-like properties of three new α2-adrenoceptor antagonists

Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions

Aromatic bis-N-hydroxyguanidinium derivatives: synthesis, biophysical, and biochemical evaluations.

Comparative molecular dynamics simulations of uncomplexed, 'agonist-bound' and 'antagonist-bound' alpha1A adrenoceptor models.

Computational approach to the basicity of a series of α1-adrenoceptor ligands in aqueous solution

Computational development of an α1A-adrenoceptor model in a membrane mimic

Computational study of antagonist/alpha1A adrenoceptor complexes--observations of conformational variations on the formation of ligand/receptor complexes.

Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides

Correction to α2-Adrenoceptor Antagonists: Synthesis, Pharmacological Evaluation, and Molecular Modeling Investigation of Pyridinoguanidine, Pyridino-2-aminoimidazoline and Their Derivatives

Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design.

Dual-binding conjugates of diaromatic guanidines and porphyrins for recognition of G-quadruplexes

Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition: A shape analysis study

Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents.

Exploring the Anti-Cancer Mechanism of Novel 3,4'-Substituted Diaryl Guanidinium Derivatives

Fused 1,2,6-Thiadiazines Tetrahydrobenzo[b]thieno[2,3-c] [1,2,6]thiadiazine 2,2-Dioxides

Guanidine Complexes of Platinum: A Theoretical Study

Guanidine and 2-Aminoimidazoline Aromatic Derivatives as α2-Adrenoceptor Antagonists, 1: Toward New Antidepressants with Heteroatomic Linkers

Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor antagonists. 2. Exploring alkyl linkers for new antidepressants.

Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor ligands: searching for structure-activity relationships

Guanidine-based α2-adrenoceptor ligands: Towards selective antagonist activity

Guanidinium-based derivatives: searching for new kinase inhibitors.

High DNA affinity of a series of peptide linked diaromatic guanidinium-like derivatives.

I(2)-imidazoline binding site affinity of a structurally different type of ligands.

Imidazoline binding sites and their ligands: an overview of the different chemical structures.

Improving antidepressant drugs: update on recently patented compounds

Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene

Interaction of anions with perfluoro aromatic compounds.

Interrelation between electrostatic and lipophilicity potentials on molecular surfaces

Isouronium and N-hydroxyguanidinium derivatives as Cell growth inhibitors: A comparative study.

Modelling the interaction of catecholamines with the alpha 1A adrenoceptor towards a ligand-induced receptor structure.

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

Molecular modeling of (E)-1-alkyl-4(3)-[2-(1H-azolyl)vinyl]-pyridinium salts and evaluation of their behavior towards choline acetyltransferase

Multiple hydrogen bonds and tautomerism in naphthyridine derivatives

N-Glycosyl-thiophene-2-carboxamides: synthesis, structure and effects on the growth of diverse cell types

New aromatic iminoimidazolidine derivatives as alpha1-adrenoceptor antagonists: a novel synthetic approach and pharmacological activity.

New bis(2-aminoimidazoline) and bisguanidine DNA minor groove binders with potent in vivo antitrypanosomal and antiplasmodial activity

Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases

Novel synthesis and pharmacological evaluation as alpha2-adrenoceptor ligands of O-phenylisouronium salts

On the nature of hydrogen bonds: an overview on computational studies and a word about patterns.

On the search of new I2-IBS aliphatic ligands: Bis-guanidino carbonyl derivatives

Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands

Probing a 3,4'-bis-guanidinium diaryl derivative as an allosteric inhibitor of the Ras pathway.

Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions

Recent developments in compounds acting in the DNA minor groove

Regioselectivity in the Intramolecular Heck Reaction of a Series of Cyclic Sulfonamides: An Experimental and Computational Study

Similarity studies on guanidinium, imidazolinium, and imidazolium cations: toward new bradykinin antagonists

Stereoisomer Discrimination in Complexes of Halogen-Substituted Difuranes and Li or Na Cations

Structure-activity relationships of new Organotin(IV) anticancer agents and their cytotoxicity profile on HL-60, MCF-7 and HeLa human cancer cell lines

Study of Meldrum's Acid Cyclization Reactions.

Substituted conformationally restricted guanidine derivatives: Probing the α2-adrenoceptors' binding pocket.

Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds

Synthesis of 4-Alkylpyrazoles as Inhibitors of Liver Alcohol Dehydrogenase

Synthesis, biological evaluation and molecular modeling study of 5-trifluoromethyl-Δ2-pyrazoline and isomeric 5/3-trifluoromethylpyrazole derivatives as anti-inflammatory agents

Theoretical Study of the Interaction between the Guanidinium Cation and Chloride and Sulfate Anions

Theoretical proton affinities of α1 adrenoceptor ligands

Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors.

Towards more specific O6-methylguanine-DNA methyltransferase (MGMT) inactivators

Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives.

Understanding the guanidine-like cationic moiety for optimal binding into the DNA minor groove

Unexpected DNA Affinity and Sequence Selectivity through Core Rigidity in Guanidinium-Based Minor Groove Binders

α2-adrenoceptor antagonists: synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives