Professor Isabel Rozas

• Nagle, P.S. McKeever, C. Rodriguez, F. Nguyen, B. Wilson, W.D. Rozas, I., Unexpected DNA affinity and sequence selectivity through core rigidity in guanidinium-based minor groove binders, Journal of Medicinal Chemistry, 57, (18), 2014, p7663 - 7672Journal Article, 2014, DOI , URL
• O'Sullivan, P. Rozas, I., Understanding the Guanidine-Like Cationic Moiety for Optimal Binding into the DNA Minor Groove, ChemMedChem, 9, 2014, p2065-2073Journal Article, 2014, DOI , URL
• Marin-Luna, M. Sanchez-Sanz, G. O'Sullivan, P. Rozas, I., Guanidine complexes of platinum: A theoretical study, Journal of Physical Chemistry A, 118, (29), 2014, p5540 - 5547Journal Article, 2014, DOI , URL
• O'Donovan, D.H. Muguruza, C. Callado, L.F. Rozas, I., Guanidine-based -2-adrenoceptor ligands: Towards selective antagonist activity, European Journal of Medicinal Chemistry, 82, 2014, p242 - 254Journal Article, 2014, DOI , URL
• Diez-Cecilia, E. Kelly, B. Perez, C. Zisterer, D.M. Nevin, D.K. Lloyd, D.G. Rozas, I., Guanidinium-based derivatives: Searching for new kinase inhibitors, European Journal of Medicinal Chemistry, 81, 2014, p427 - 441Journal Article, 2014, DOI , URL
• Aggarwal, R. Bansal, A. Rozas, I. Diez-Cecilia, E. Kaur, A. Mahajan, R. Sharma, J., P-Toluenesulfonic acid-catalyzed solvent-free synthesis and biological evaluation of new 1-(4 -6--dimethylpyrimidin-2--yl)-5-amino- 4H-3-arylpyrazole derivatives, Medicinal Chemistry Research, 23, (3), 2014, p1454 - 1464Journal Article, 2014, DOI , URL
• Shaw, J.W. Grayson, D.H. Rozas, I., Cleavage of 2-(Arylamino)-4,6-dimethoxypyrimidines to yield arylguanidines, European Journal of Organic Chemistry, 2014, (17), 2014, p3565 - 3569Journal Article, 2014, DOI , URL
• Trujillo C, Rodriguez-Sanz AA, Rozas I, Aromatic Amino Acids-Guanidinium Complexes through Cation-pi Interactions., Molecules (Basel, Switzerland), 20, (5), 2015, p9214-28Journal Article, 2015, DOI
• Shaw J.W, Barbance L, Grayson D.H, Rozas I, Using N-substituted-2-amino-4,6-dimethoxypyrimidines in the synthesis of aliphatic guanidines, Tetrahedron Letters, 56, (35), 2015, p4990 - 4992Journal Article, 2015, DOI , URL
• Sánchez-Sanz G, Trujillo C, Rozas I, Alkorta I, Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene, Physical Chemistry Chemical Physics, 17, (22), 2015, p14961 - 14971Journal Article, 2015, DOI , URL , TARA - Full Text
• Diez-Cecilia E, Carson R, Kelly B, van Schaeybroeck S, Murray JT, Rozas I, Probing a 3,4'-bis-guanidinium diaryl derivative as an allosteric inhibitor of the Ras pathway., Bioorganic & medicinal chemistry letters, 25, (19), 2015, p4287-92Journal Article, 2015, DOI
• Synthesis of guanidines and some of their biological applications in, editor(s)Philipp Selig , Topics in Heterocyclic Chemistry: Guanidines as Reagents and Catalysts, Switzerland, Springer, 2017, pp1 - 52, [J. W. Shaw, D. H. Grayson, I. Rozas]Book Chapter, 2017
• McMullan M, Garcia-Bea A, Miranda-Azpiazu P, Callado L.F, Rozas I, Substituted conformationally restricted guanidine derivatives: Probing the alpha2-adrenoceptors binding pocket, European Journal of Medicinal Chemistry, 123, 2016, p48 - 57Journal Article, 2016, DOI , URL
• Kahvedzic -Seljubac A, Nathwani S.-M, Zisterer D.M, Rozas I, Isouronium and N-hydroxyguanidinium derivatives as Cell growth inhibitors: A comparative study, European Journal of Medicinal Chemistry, 117, 2016, p269 - 282Journal Article, 2016, DOI , URL
• Rozas I, Senge M.O, A two-pronged attack on DNA: Targeting guanine quadruplexes with nonplanar porphyrins and DNA-binding small molecules, Future Medicinal Chemistry, 8, (6), 2016, p609 - 612Journal Article, 2016, DOI , URL , TARA - Full Text
• Kelly B, McMullan M, Muguruza C, Ortega J.E, Meana J.J, Callado L.F, Rozas I, α2-adrenoceptor antagonists: Synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives, Journal of Medicinal Chemistry, 58, (2), 2015, p963 - 977Journal Article, 2015, DOI , URL
• Rozas, I., Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin , Chem, 2, (1), 2017, p15-17Journal Article, 2017, DOI , TARA - Full Text
• Trujillo, C., Previtali, V., Rozas, I. , A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems, Theoretical Chemistry Accounts, 135, (2), 2016, p260Journal Article, 2016, DOI
• P. Goya-Laza, J. Lissavetzky-Diez, I. Rozas & M. Stud-Schluter , 'Procedure for the preparation of cyclothienothiadiazinones (in Spanish)', CSIC, ES8601216-A1, 1985Patent, 1985
• I. Rozas, F. Rodriguez Royo, J. Meana & L. Callado, 'Synthesis and neurological applications of 4,4'-di(2-imidazolidinylimino)-1,2-diphenylethane and N-(5,6,7,8-tetrahydro-naphthalen-2-yl)-guanidine derivatives', USA Patent Application, 2018Patent, 2018
• I. Rozas & F Rodriquez Royo, 'α2-Adrenoceptor Ligands', USA Patent Application, 2010Patent, 2010, URL
• G.K. Kinsella, I. Rozas, G. Watson, Computational development of an alpha1A Adrenoceptor Model in a membrane mimic, Biochem. Biophys. Res. Commun., 324, (12), 2004, p916 - 921Journal Article, 2004, DOI , URL
• C. Dardonville, I. Rozas, Imidazoline Binding Sites and their ligands: an overview of the different chemical structures, Medical Research Reviews, 24, (9), 2004, p639 - 661Journal Article, 2004, DOI , URL
• C. Alvarez-Rua, S. Garcia-Granda, S. Goswami, R. Mukherjee, S. Dey, R.M. Claramunt, M.D. Santa Maria, I. Rozas, N. Jagerovic, I. Alkorta , J. Elguero, Multiple hydrogen bonds and tautomerism in naphthyridine derivatives, New J. Chem, 28, 2004, p700 - 707Journal Article, 2004, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Modelling Protein-RNA Interactions: An Electron Density Study of the formamide and formic acid complexes with RNA bases, J. Phys. Chem. B, 108, (10), 2004, p3335 - 3341Journal Article, 2004, DOI , URL
• Z. Kunakbaeva, R. Carrasco, I. Rozas, A theoretical model for the inhibition of cystein proteases: nucleophilic sulphur addition to Michael acceptors type compounds, Journal Molecular Structure - THEOCHEM, 626, (1-3), 2003, p209 - 216Journal Article, 2003, DOI , URL
• C. Dardonville, I. Rozas, P. Goya, R. Giron, C. Goicoechea, M.I. Martin, Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds, Bioorganic & Medicinal Chemistry, 11, (7), 2003, p1283 - 1291Journal Article, 2003, DOI , URL
• M. Peters, I. Rozas, I. Alkorta, J. Elguero, DNA triplexes: A theoretical study of their Hydrogen Bonds, The Journal of Physical Chemistry B, 107, (1), 2003, p323 - 330Journal Article, 2003, DOI , URL
• I. Alkorta, I Rozas, J. Elguero, Interaction of anions with perfluoro aromatic compounds, Journal of the American Chemical Society, 124, (29), 2002, p8593 - 8598Journal Article, 2002, DOI , URL
• C. Dardonville, I. Rozas, J. Meana, K. Callado, I2-Imidazoline Binding Site Affinity of a Structurally Different Type of Ligands , Bioorganic & Medicinal Chemistry, 10, (5), 2002, p1525 - 1533Journal Article, 2002, DOI , URL
• I. Alkorta, I Rozas, J. Elguero, A theoretical study of the Si-H group as potential hydrogen bond donor, Int. J. Quantum Chem, 86, (1), 2002, p122 - 129Journal Article, 2002, DOI , URL
• P. Prieto, A. De la Hoz, I. Alkorta, I Rozas, J. Elguero, Strained pi-systems as hydrogen bond acceptors: The case of benzyne, Chemical Physics Letters, 350, (3-4), 2001, p325 - 330Journal Article, 2001, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Intramolecular hydrogen bonds in ortho-substituted hydroxybenzenes and in 8-substituted 1-hydroxynaphthalenes: can a methyl group be an acceptor of hydrogen bonds?, Journal of Physical Chemistry A, 105, (45), 2001, p10462 - 10467Journal Article, 2001, DOI , URL
• I. Alkorta, I. Rozas, M.L. Jimeno, J. Elguero, An experimental and theoretical study of the interaction of C6F6 with electron donors, Structural Chemistry, 12, (6), 2001, p459 - 464Journal Article, 2001, DOI , URL
• I. Alkorta, I. Rozas, O. Mó, M. Yáñez, J. Elguero, Hydrogen bond vs. proton transfer between neutral molecules in the gas phase, Journal of Physical Chemistry A, 105, (31), 2001, p7481 - 7485Journal Article, 2001, DOI , URL
• I. Alkorta, I Rozas, J. Elguero, An ab initio study of the NMR properties (absolute shielding and NICS) of a series of significant aromatic and antiaromatic compounds, Tetrahedron, 57, (28), 2001, p6043 - 6049Journal Article, 2001, DOI , URL
• E. Espinosa, I. Alkorta, I Rozas, J. Elguero, About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions, Chemical Physics Letters, 336, (5-6), 2001, p457 - 461Journal Article, 2001, DOI , URL
• I. Alkorta, I Rozas, J. Elguero, Molecular complexes between silicon derivatives and electron rich groups, Journal of Physical Chemistry A, 105, (4), 2001, p743 - 749Journal Article, 2001, DOI , URL
• I. Alkorta, I Rozas, J. Elguero, Transition metals as hydrogen bond acceptors: a theoretical study, Journal of Molecular Structure - THEOCHEM, 537, (1-3), 2001, p139 - 150Journal Article, 2001, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, The behaviour of ylides containing N, O, and C atoms, as hydrogen bond acceptors, Journal of the American Chemical Society, 122, (45), 2000, p11154 - 11161Journal Article, 2000, DOI , URL
• S.P. Singh, D. Kumar, H. Batra, R. Naithani, I. Rozas, J. Elguero, The reaction between hydrazines and beta-dicarbonyl compounds: proposal for a mechanism, Canadian Journal of Chemistry, 78, (8), 2000, p1109 - 1120Journal Article, 2000, DOI , URL
• C. Dardonville, P. Goya, I. Rozas, A. Alsasua, I. Martin, M.J. Borrego, New aromatic iminoimidazolidine derivatives as alpha1-adrenoceptor antagonists: a novel synthetic approach and pharmacological activity, Bioorganic & Medicinal Chemistry, 8, (7), 2000, p1567 - 1577Journal Article, 2000, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Effects of fluorine substitution on hydrogen bond interactions, Journal Fluorine Chemistry, 101, (2), 2000, p233 - 238Journal Article, 2000, DOI , URL
• I. Alkorta, L. Barrios, I. Rozas, J. Elguero, Comparison of models to correlate electron density at the bond critical point and bond distance, Journal of Molecular Structure: THEOCHEM, 496, (1-3), 2000, p131 - 137Journal Article, 2000, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Monohydride and monofluoride derivatives of B, Al, N and P. A theoretical study of their ability as hydrogen bond acceptors, Journal of Physical Chemistry A, 103, (44), 1999, p8861 - 8869Journal Article, 1999, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, How strong are the complexes between methane radical cation and noble gas atoms? , Chemical Physics Letters, 311, (3-4), 1999, p281 - 291Journal Article, 1999, DOI , URL
• C. Dardonville, I. Rozas, I. Alkorta, Similarity studies on guanidinium, imidazolinium and imidazolium cations: towards new Bradykinin antagonists, Journal of Molecular Graphics and Modelling, 16, (3), 1999, p150 - 156Journal Article, 1999, DOI , URL
• S. Marone, I. Rozas, D.F. Weaver, Theoretical structural analyses of tricyclic neuroactive drugs: quantum pharmacologic descriptors for clustering anticonvulsant, antidepressant, and antipsychotic activities, Journal of Molecular Structure: THEOCHEM, 467, (1), 1999, p25 - 30Journal Article, 1999, DOI , URL
• G.I. Iranzo, E.L. Moyano, I. Rozas, C. Dardonville, J. Elguero, An experimental (Flash Vacuum Pyrolisis) and theoretical study of the tautomerism of pyrazolinones at high temperatures, Journal of the Chemical Society Perkin Trans 2, 1999, p211 - 216Journal Article, 1999, DOI , URL
• C. Dardonville, J. Elguero, I. Rozas, C. Fernández-Castaño, C. Foces-Foces, I. Sobrados, Tautomerism of 1-(2',4'-dinitrophenyl)-3-methyl-2-pyrazolin-5-one: theoretical calculations, solid and solution NMR studies and X-ray crystallography, New Journal of Chemistry, 22, 1998, p1421 - 1430Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules, Journal of the Chemical Society Perkin Trans.2, 1998, p2671 - 2675Journal Article, 1998, DOI , URL
• Trujillo, C. and Rozas, I. and Botte, A. and Connon, S.J., A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride, Chemical Communications, 53, (63), 2017, p8874-8877Journal Article, 2017, DOI , URL , TARA - Full Text
• Previtali, V. and Trujillo, C. and Boisson, J.-C. and Khartabil, H. and Hénon, E. and Rozas, I., Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: A tool for structure-based design, Physical Chemistry Chemical Physics, 19, (46), 2017, p31177-31185Journal Article, 2017, DOI , URL , TARA - Full Text
• Flood, A. and Trujillo, C. and Sanchez-Sanz, G. and Kelly, B. and Muguruza, C. and Callado, L.F. and Rozas, I., Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors, European Journal of Medicinal Chemistry, 138, 2017, p38-50Journal Article, 2017, DOI , URL
• Previtali, V. and Trujillo, C. and Amet, R. and Zisterer, D.M. and Rozas, I., Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents, MedChemComm, 9, (4), 2018, p735-743Journal Article, 2018, DOI , URL
• Trujillo, C. and Goya, P. and Rozas, I., Study of Meldrum's Acid Cyclization Reactions, Journal of Physical Chemistry A, 122, (9), 2018, p2535-2541Journal Article, 2018, DOI , URL
• Ullah, H. and Previtali, V. and Mihigo, H.B. and Twamley, B. and Rauf, M.K. and Javed, F. and Waseem, A. and Baker, R.J. and Rozas, I., Structure-activity relationships of new Organotin(IV) anticancer agents and their cytotoxicity profile on HL-60, MCF-7 and HeLa human cancer cell lines, European Journal of Medicinal Chemistry, 181, (111544), 2019Journal Article, 2019, DOI , URL
• Trujillo, C. and Flood, A. and Sánchez-Sanz, G. and Twamley, B. and Rozas, I., Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands, Journal of Chemical Information and Modeling, 59, (5), 2019, p2479-2486Journal Article, 2019, DOI , URL
• Rahman, A. and O'Sullivan, P. and Rozas, I., Recent developments in compounds acting in the DNA minor groove, MedChemComm, 10, (1), 2019, p26-40Journal Article, 2019, DOI , URL
• Mahmood, K. and Hashmi, W. and Ismail, H. and Mirza, B. and Twamley, B. and Akhter, Z. and Rozas, I. and Baker, R.J., Synthesis, DNA binding and antibacterial activity of metal(II) complexes of a benzimidazole Schiff base, Polyhedron, 157, 2019, p326-334Journal Article, 2019, DOI , URL
• C. Trujillo, I. Rozas, J. Elguero, I. Alkorta, G. Sánchez-Sanz, Modulating Intramolecular Chalcogen Bonds in Aromatic (thio)(seleno)phene-Based derivatives, Physical Chemistry Chemical Physics, 21, 2019, p23645-Journal Article, 2019, DOI
• R. Aggarwal, S. Sharma, M. Hooda, D. Sanz, R.M. Claramunt, B. Twamley, I. Rozas, Visible-light mediated regioselective approach towards synthesis of 7-aroyl-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines, Tetrahedron, 75, 2019, p130728-Journal Article, 2019, DOI
• N. A. Al-Hadhrami, A. Ladwig, A. Rahman, I. Rozas, J. P. M. G. Malthouse, P. Evans, Synthesis of 2-Guanidinyl Pyridines and their Trypsin Inhibition, Bioorganic and Medicinal Chemistry, 2020Journal Article, 2020, DOI
• J. Grover, C. Trujillo, M. Saad, G. Emandi, N. Stipanicev, S. Bernhard, A. Guedin, J.-L. Mergny, M. O. Senge, I. Rozas, Dual-binding conjugates of diaromatic guanidines and porphyrins for recognition of G-quadruplexes, Organic and Biomolecular Chemistry, 2020Journal Article, 2020, DOI , TARA - Full Text
• R. Aggarwal, G. Singh, S. Kumar, T. McCabe, I. Rozas, Preparation of 4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-nitriles in a multicomponent domino process, Chemistry Select, 1, 2016, p5990 - 5994Journal Article, 2016, DOI
• I. Rozas, I. Alkorta, J. Elguero, Modelling Protein-RNA Interactions, 2: An Electron Density Study of the guanidinium and carboxylate complexes with RNA bases, Org. Biomol. Chem., 3, (2), 2005, p366 - 371Journal Article, 2005, DOI , URL
• G. Kinsella, I. Rozas, G. Watson, Modelling the interaction of catecholamines with the alpha1A Adrenoceptor- towards a ligand-induced receptor structure, J. Comp-Aided Mol. Des, 19, (6), 2005, p357 - 367Journal Article, 2005, DOI , URL , TARA - Full Text
• G. Kinsella, I. Rozas, G. Watson, Comparative Molecular Dynamic simulations of uncomplexed, 'agonists-bound' and 'antagonist-bound' alpha1A adrenoceptor models, Biochem. Biophys. Res. Commun, 333, (3), 2005, p737 - 741Journal Article, 2005, DOI , URL
• Viola Previtali , Helene B Mihigo , Rebecca Amet, Anthony M McElligott , Daniela M Zisterer , Isabel Rozas , Exploring the Anti-Cancer Mechanism of Novel 3,4'-Substituted Diaryl Guanidinium Derivatives, Pharmaceuticals (Basel), 13, (12), 2020, p485Journal Article, 2020, DOI
• Rebecca Amet, Viola Previtali, Helene B. Mihigo, Emily Sheridan, Sarah Brophy , Nadhim Kamil Hante, Maria Jose Santos-Martinez, Patrick J. Hayden, Paul V. Browne, Isabel Rozas, Anthony M. McElligott , Daniela M. Zisterer , A novel aryl-guanidinium derivative, VP79s, targets the signal transducer and activator of transcription 3 signaling pathway, downregulates myeloid cell leukaemia-1 and exhibits preclinical activity against multiple myeloma , Life Sciences, 290, 2022Journal Article, 2022, DOI , TARA - Full Text
• McMullan M., Kelly B., Mihigo H.B., Keogh A.P., Rodriguez F., Brocos-Mosquera I., Garcia-Bea A., Miranda-Azpiazu P., Callado L.F., Rozas I., Di-aryl guanidinium derivatives: Towards improved "2-Adrenergic affinity and antagonist activity, European Journal of Medicinal Chemistry, 209, 2021Journal Article, 2021, DOI
• Rahman A., Stipanicev N., Keogh A.P., Twamley B., Rozas I., Selective carbamate conversion of protected guanidines, Tetrahedron Letters, 74, 2021Journal Article, 2021, DOI
• Aggarwal R., Hooda M., Jain N., Sanz D., Claramunt R.M., Twamley B., Rozas I., An efficient, one-pot, regioselective synthesis of 2-aryl/hetaryl-4-methyl-5-acylthiazoles under solvent-free conditions, Journal of Sulfur Chemistry, 43, 2022, p12 - 21Journal Article, 2022, DOI
• Raj Chari, Isabel Rozas, Virus, Antivirals and Vaccines: Why Politics Matter, First, Berlin/Boston, DeGruyter, 2022, 144ppBook, 2022, URL
• M.C. Costas-Lago, N. Vila, A. Rahman, P. Besada, I. Rozas, J. Brea, M. Loza, E. González-Romero, C. Terán, Novel pyridazin-3(2H)-one-based guanidine derivatives as potential DNA minor groove binders with anticancer activity, ACS Medicinal Chemistry Letters, 13, 2022, p463 - 469Journal Article, 2022, DOI
• F. Prencipe, A. Alsibaee, Z. Khaddem, P. Norton, A.M. Towell, A.F.M. Ali, G. Reid, O.M. Fleury, T.J. Foster, J.A. Geoghegan, I. Rozas, M.P. Brennan, Allantodapsone is a pan-inhibitor of Staphylococcus aureus adhesion to fibrinogen, loricrin and cytokeratin 10, Microbiology Spectrum, 10, 2022, pe0117521-Journal Article, 2022, DOI
• N. Stipanicev, K. Raabe, I. Rozas, Aiming to Improve Binding of Porphyrin Diphenyl Guanidinium Conjugates to Guanine-Quadruplexes: When Size Matters, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 75, 2022, p128954-Journal Article, 2022, DOI
• Garcia M.R., Iribarren I., Rozas I., Trujillo C., Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses", Chemistry - A European Journal, 29, (21), 2023Journal Article, 2023, DOI
• Minneci M., Misevicius M., Rozas I., Green synthesis of nitroaryl thioureas: Towards an improved preparation of guanidinium DNA binders, Bioorganic and Medicinal Chemistry Letters, 90, 2023Journal Article, 2023, DOI
• Farkas B., Minneci M., Misevicius M., Rozas I., A Tale of Two Proteases: MPro and TMPRSS2 as Targets for COVID-19 Therapies, Pharmaceuticals, 16, (6), 2023Journal Article, 2023, DOI
• Beirne D.F., Farkas B., Donati C., Gandin V., Rozas I., Velasco-Torrijos T., Montagner D., Novel design of dual-action Pt(iv) anticancer pro-drugs based on cisplatin and derivatives of the tyrosine kinase inhibitors imatinib and nilotinib, Dalton Transactions, 52, (39), 2023, p14110 - 14122, p14110-14122Journal Article, 2023, DOI
• M. Minneci, M. Misevicius, I. Rozas, Searching for "Greener" Bioequivalents of CF3 to Lower its Environmental Impact, Chemistry a European Journal, 2024, pe202401954-Journal Article, 2024, DOI , TARA - Full Text
• I. Rozas, P. Kruger, A theoretical study of the interactions between the Chloride and Sulphate anions and the Guanidinium cation, J. Chem. Theory Comput., 1, (5), 2005, p1055 - 1062Journal Article, 2005, DOI , URL
• G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorg. Med. Chem., 14, (5), 2006, p1580 - 1587Journal Article, 2006, DOI , URL , TARA - Full Text
• I. Rozas, I. Alkorta, J. Elguero, Bifurcated hydrogen bonds: three-centered interactions, Journal of Physical Chemistry A, 102, (48), 1998, p9925 - 9932Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Charge transfer complexes between dihalogen compounds and electron donors, Journal of Physical Chemistry A, 102, (46), 1998, p9278 - 9285Journal Article, 1998, DOI , URL
• I. Alkorta, N. Campillo, I. Rozas, J. Elguero, Ring strain and hydrogen bond acidity, Journal of Organic Chemistry, 63, (22), 1998, p7759 - 7763Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes, Journal of Molecular Structure: THEOCHEM, 452, (1-3), 1998, p227 - 232Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Bond length-electron density relationships: from covalent bonds to hydrogen bond interactions, Structural Chemistry, 9, 1998, p243 - 247Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Isocyanides as hydrogen bond acceptors, Theoretical Chemistry Accounts, 99, (2), 1998, p116 - 123Journal Article, 1998, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Radicals as hydrogen bond acceptors, Ber. Bunsenges. Phys. Chem., 102, 1998, p429 - 435Journal Article, 1998, DOI
• I. Alkorta, I. Rozas, J. Elguero, Non-conventional hydrogen bonds, Chemical Society Reviews, 27, 1998, p163 - 170Journal Article, 1998, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Unusual hydrogen bonds: H...pi interactions, Journal of Physical Chemistry A, 101, (13), 1997, p9457 - 9463Journal Article, 1997, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Field effects on dihydrogen bonded systems, Chemical Physics Letters, 275, (3-4), 1997, p423 - 428Journal Article, 1997, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, An attractive interaction between the pi-cloud of C6F6 and electron donor atoms, Journal of Organic Chemistry, 62, (14), 1997, p4687 - 4691Journal Article, 1997, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Inverse hydrogen-bonded complexes, Journal of Physical Chemistry A, 101, (23), 1997, p4236 - 4244Journal Article, 1997, DOI , URL
• E. Alcalde, A. Barat, P. Goya, A. Martínez, G. Ramírez, T. Roca, I. Rozas, Molecular modeling of (E)-1-alkyl-4(3)-[2-(1H-azolyl)vinyl]pyridinium salts and evaluation of their behaviour towards Choline Acetyltransferase, Bioorg. Med. Chem., 5, 1997, p949 - 954Journal Article, 1997, DOI , URL
• J. Elguero, I. Rozas, Analgésicos no convencionales: antagonistas de la bradiquinina, An. Real Acad. Farm., 63, 1997, p173 - 190Journal Article, 1997, URL
• I. Rozas, Atomic charges derived from different methods. A comparative study applied to SO2 heterocycles, International Journal of Quantum Chemistry, 62, (5), 1997, p477 - 487Journal Article, 1997, DOI , URL
• R.M. Claramunt, S. Trofimenko, I. Rozas, J. Elguero, Azapentalenes. XLIV. 1H and 13C NMR study of mesoionic pyrazolo[1,2-a]pyrazoles, Spectroscopy, 13, 1996, p113 - 123Journal Article, 1996, DOI
• I. Alkorta, I. Rozas, J. Elguero, C. Foces-Foces, F.H. Cano, A statistical survey of the Cambridge Structural Database concerning density, packing and molecular formulae, Journal of Molecular Structure, 382, (3), 1996, p205 - 213Journal Article, 1996, DOI , URL
• I. Rozas, M. Martín, Molecular lipophilic potential on van der Waals surfaces as a tool in the study of 4-alkylpyrazoles, J. Chem. Inf. Computer Sci, 36, 1996, p872 - 878Journal Article, 1996, DOI , URL
• I. Rozas, D.F. Weaver, Ab initio calculations of the methylsulfonate and phenylsulfonate anions, J. Chem. Soc. Perkin Trans. 2, 1996, p461 - 465Journal Article, 1996, DOI
• J.R. Dimmock, K.K. Sidhu, S.D. Tumber, S.K. Basran, M. Chen, J.W. Quail, J. Yang, I. Rozas, D.F. Weaver, Some aryl semicarbazones possessing anticonvulsant activities, European Journal of Medicinal Chemistry, 30, (4), 1995, p287 - 301Journal Article, 1995, DOI , URL
• I. Rozas, Q. Du, G. Arteca, Interrelation between electrostatic and lipophilicity potentials on molecular surfaces, J. Molec. Graph, 13, 1995, p98 - 108Journal Article, 1995, DOI , URL
• I. Rozas, M. Martín, Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition, Journal of Molecular Graphics and Modelling , 12, (4), 1994, p267 - 274Journal Article, 1994, DOI
• O. Mó, M. Yáñez, I. Rozas, J. Elguero, Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide-water dimers. An ab initio molecular orbital study, Chemical Physics Letters, 219, (1-2), 1994, p45 - 52Journal Article, 1994, DOI , URL
• A. Echevarría, M. Martín, C. Pérez, I. Rozas, Synthesis of 4-alkylpyrazoles as inhibitors of alcohol dehydrogenase, Arch. Pharm., 327, 1994, p303 - 305Journal Article, 1994, DOI , URL
• N. de la Figuera, I. Rozas, M.T. García-López, R. González-Muñiz, 2(S)-Amino-3-oxo-11b(R)-hexahydroindolizino[8,7-b]indole-5(S)-carboxylate as a new type of beta-turn dipeptide mimetic, Chemical Communications, 1994, p613 - 614Journal Article, 1994, DOI
• O. Mó, M. Yáñez, I. Rozas, J. Elguero, Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide dimers. An ab initio molecular orbital study, Journal of Chemical Physics, 100, 1994, p2871 - 2877Journal Article, 1994, DOI , URL
• E. Alcalde, T. Roca, J. Redondo, B. Ros, J. L. Serrano, I. Rozas, Heterocyclic Betaines. 20. Unconventional Extended .pi.-Systems Containing Imidazolium (Pyridinium) and Benzimidazolate Subunits. Synthesis and Structural Aspects, Journal of Organic Chemistry, 59, (3), 1994, p644 - 648Journal Article, 1994, DOI , URL
• A. Echevarría, J. Elguero, M.L. Jimeno, M. Martín, I. Rozas, Synthesis of pyrazolo[3,4-b]pyridines from 3,5-diamino-4-alkylpyrazoles, Gazz. Chim. Ital., 123, 1993, p529 - 530Journal Article, 1993
• I. Rozas, G.A. Arteca, Modelling the effect of Zn(II) on the hydrogen transfer in inhibition processes, Canadian Journal of Chemistry, 70, (8), 1992, p2296 - 2305Journal Article, 1992, DOI , URL
• I. Rozas, Comparative aromaticity study on heterocycles containing S, SO, and SO2, Journal of Physical Organic Chemistry, 5, (3), 1992, p74 - 79Journal Article, 1992, DOI , URL
• I. Rozas, G.A. Arteca, P.G. Mezey, On the inhibition of alcohol dehydrogenase: shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives, International Journal of Quantum Chemistry: Quantum Biological Symposium, 40, (S18), 1991, p269 - 288Journal Article, 1991, DOI , URL
• I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban, Theoretical studies of aza analogues of platonic hydrocarbons. Part 3. Dodecahedrane and its azaderivatives, Journal of Molecular Structure - THEOCHEM, 228, (15), 1991, p47 - 60Journal Article, 1991, DOI , URL
• J. Elguero, P. Goya, J.A. Páez, I. Rozas, J.L.G. de Paz, A theoretical study of the structure and tautomerism on 1,2,4,6-thiatriazine 1,1-dioxide, Heterocycles, 31, 1990, p197 - 202Journal Article, 1990, DOI
• I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban, Theoretical studies of aza analogues of platonic hydrocarbons. Part 2. Tetrahedrane and its azaderivatives, Journal of Molecular Structure: THEOCHEM, 208, (1-2), 1990, p63 - 77Journal Article, 1990, DOI , URL
• H.G. Britton, A. García-España, P.Goya, I. Rozas, V. Rubio, A structure-reactivity study of the binding of acetylglutamate to carbamoyl phosphate synthetase. I, European Journal of Biochemistry, 188, (1), 1990, p47 - 53Journal Article, 1990, DOI , URL
• C. Corral, R. Donoso, J. Elguero, P. Goya, J. Lissavetzky, I. Rozas, Conformational analysis of thiophene analogs of propranolol, Journal od Molecular Structure, 238, (1), 1990, p245 - 251Journal Article, 1990, DOI , URL
• J. Elguero, P. Goya, A. Martínez, I. Rozas, O. Mó, J.L.G. de Paz, M. Yáñez, Structure of 1,2,6-thiadiazine 1,1-dioxides, Journal of Physical Organic Chemistry, 3, (7), 1990, p470 - 476Journal Article, 1990, DOI , URL
• J. Elguero, P. Goya, I. Rozas, O. Mó, J.L.G. de Paz, M. Yáñez, A molecular orbital study of the conformation (inversion and rotational barriers) and electronic properties of sulfamide, Can. J. Chem., 67, 1990, p2227 - 2236Journal Article, 1990, DOI
• I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban, Theoretical studies of aza analogues of platonic hydrocarbons. Part 1. Cubane and its azaderivatives, Journal Molecular Structure - THEOCHEM, 206, (1-2), 1990, p67 - 75Journal Article, 1990, DOI , URL
• J. Elguero, P. Goya, A. Martínez, I. Rozas, On the tautomerism of 2-phenacyl-4-pyrimidones and related compounds, Chem. Ber., 122, 1989, p919 - 924Journal Article, 1989, DOI , URL
• P. Goya, J. Lissavetzky, I. Rozas, Synthesis of thieno[3,4-c] - thieno[3,2-c]- and thieno[2,3-c]-1,2,6-thiadiazinone 2,2-dioxides, Synthesis, 4, (4), 1989, p280 - 282Journal Article, 1989, DOI , URL
• J. Elguero, P. Goya, I. Rozas, J. Catalán, J.L.G. de Paz, An ab initio comparative study of the electronic properties of sulfonamides and amides, Journal of Molecular Structure: THEOCHEM, 184, (1-2), 1989, p115 - 129Journal Article, 1989, DOI , URL
• J. Elguero, P. Goya, A. Martínez, I. Rozas, Síntesis orgánica simulada: aplicación a la síntesis de pirazoles, Anales de Quim., 84C, 1988, p285 - 289Journal Article, 1988
• J. Catalán, J.L.G. de Paz, J. Elguero, I. Rozas, Ab initio calculations of amidosulfurous acid, H2N---SO2H , Journal of Molecular Structure: THEOCHEM, 164, (3-4), 1988, p335 - 342Journal Article, 1988, DOI , URL
• P. Goya, M.L. Jimeno, C. Ochoa, I. Rozas, A. Alemany, Tautomerism and E/Z stereoisomerism in hydroxyimino derivatives of 1,2,6-thiadiazine 1,1-dioxides: a study by 1H, 13C, and 15N-nmr spectroscopy, Spectroscopy: Int. J., 6, 1988, p33 - 40Journal Article, 1988
• P. Goya, R. Nieves, C. Ochoa, I. Rozas, M. Contreras, J. A. Escario, I. Jiménez, Synthesis and antiparasitic screening of 4-nitro-1,2,6-thiadiazine 1,1-dioxides, Eur. J. Med. Chem., 21, 1986, p531 - 533Journal Article, 1986
• P. Goya, C. Ochoa, I. Rozas, A. Alemany, M.L. Jimeno, 15N and 13C-nmr spectroscopy of 1,2,6-thiadiazine 1,1-dioxide derivatives and fused systems, Magn. Res. Chem., 24, 1986, p444 - 450Journal Article, 1986, DOI
• P. Goya, J. Lissavetzky, I. Rozas, M. Stud, Fused 1,2,6-thiadiazines: tetrahydrobenzo[b]thieno-[2,3-c]-1,2,6-thiadiazine 2,2 dioxides, Arch. Pharm., 317, (9), 1984, p777 - 781Journal Article, 1984, DOI , URL
• P. Goya, C. Ochoa, J.A. Páez, I. Rozas, M. Stud, Synthesis of 4H-1,2,4,6-thiatriazine 1,1-dioxides: A precursor of 4-cyano-1,2,6-thiadiazine 1,1-dioxide, Heterocycles, 22, (3), 1984, p471 - 472Journal Article, 1984, DOI , URL
• G.K. Kinsella, G.W. Watson, I. Rozas, Computational study of antagonist/alpha1A-adrenoceptor complexes: Observation of conformational variation on the formation of ligand/receptor complexes, J. Med. Chem., 49, (2), 2006, p501 - 510Journal Article, 2006, DOI , URL
• S.L. Rawe, I. Rozas, H. Müller-Bunz, P. Murphy, N-Glycosyl-thiophene-2-carboxamides: synthesis, structure and effects on the growth of diverse cell types, Carbohydrate Research, 341, (10), 2006, p1370 - 1390Journal Article, 2006, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Stereoisomer discrimination in complexes of halogen substituted difuranes and Li or Na cations, J. Phys. Chem. A, 110, (49), 2006, p13310 - 13316Journal Article, 2006, DOI , URL
• G.K. Kinsella, F. Rodriguez, G.W. Watson, I. Rozas , Computational approach to the basicity of a series of alpha1 adrenoceptor ligands in aqueous solution, Bioorg. Med. Chem, 15, (8), 2007, p2850 - 2855Journal Article, 2007, DOI , URL
• I. Rozas, On the nature of Hydrogen Bonds: an overview on computational studies and a word about patterns, Phys. Chem. Chem. Phys., 9, (22), 2007, p2782 - 2790Journal Article, 2007, DOI , URL
• I. Alkorta, I. Rozas, J. Elguero, Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al, Theor. Chim. Acta, 118, (4), 2007, p533 - 539Journal Article, 2007, DOI , URL
• F. Rodriguez, I. Rozas, J.E. Ortega, J.J. Meana, L.F. Callado, Guanidine and 2-aminoimidazoline aromatic derivatives as á2-adrenoceptor antagonists, 1: towards new antidepressants with heteroatomic linkers, J. Med. Chem., 50, (18), 2007, p4516 - 4527Journal Article, 2007, DOI , URL
• J. Corcoran, F. Rodriguez, I. Rozas, J.J. Meana, L.F. Callado, On the search of new I2-IBS aliphatic ligands: Bis-guanidino carbonyl derivatives, Bioorg. Med. Chem. Lett., 17, (21), 2007, p6009 - 6012Journal Article, 2007, DOI , URL
• Fleming, E.M., Quigley, C., Rozas, I., Connon, S.J. , Computational study-led organocatalyst design: A novel, highly active urea-based catalyst for addition reactions to epoxides , Journal of Organic Chemistry, 73, (3), 2008, p948-956Journal Article, 2008, DOI , URL
• I. Rozas, I. Alkorta, J. Elguero, Hydrogen bonds and Coulombic interactions: a theoretical study , Structural Chemistry, 19, (6), 2008, p923-933Journal Article, 2008, DOI , URL
• A. Goonan, A. Kahvedzic, F. Rodriguez, P. Nagle, T. McCabe, I. Rozas, A.M. Erdozain, J.J. Meana, L.F. Callado, Novel synthesis and pharmacological evaluation as alpha2-adrenoceptor ligands of O-phenylisouronium salts , Bioorg. Med. Chem, 16, (17), 2008, p8210-8217Journal Article, 2008, DOI , URL
• F. Rodriguez, I. Rozas, J.E. Ortega, A. M. Erdozain, J.J. Meana, L.F. Callado, Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor antagonists, 2: exploring aliphatic linkers, J. Med. Chem, 51, (11), 2008, p3304-3312Journal Article, 2008, DOI , URL
• F. Rodriguez, I. Rozas, M. Kaiser, R. Brun, B. Nguyen, W.D. Wilson, R.N. Garcia, C. Dardonville, New bis(2-aminoimidazoline) and bisguanidne DNA minor groove binders with potent in vivo antitrypanosomal and antiplasmodial activity, J. Med. Chem., , 51, (4), 2008, p909-923Journal Article, 2008, DOI , URL
• Rozas, I. , Improving antidepressant drugs: update on recently patented compounds, Expert Opinion on Therapeutic Patents, 19, (6), 2009, p827-845Journal Article, 2009, DOI , TARA - Full Text
• Rodriguez, F., Rozas, I., Ortega, J.E., Erdozain, A.M., Meana, J.J., Callado, L.F. , Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor ligands: searching for structure-activity relationships., Journal of Medicinal Chemistry , 52, (3), 2009, p601-609Journal Article, 2009, DOI , URL
• D. H. O'Donovan, F. Blanco, I. Rozas, I. Alkorta, J. Elguero, Chiral recognition in bicyclic guanidines, Collect. Czech. Chem. Commun, 74, 2009, p299-312Journal Article, 2009, DOI , URL
• S. Lopez, T. McCabe, R. S. McElhinney, T. B. H. McMurry, I. Rozas, Syntheses of 2-amino-4,6-dichloro-5-nitropyrimidine and 2-amino-4,5,6-trichloropyrimidine: an unusual aromatic substitution, Tetrahedron Letters, 50, (44), 2009, p6022-6024Journal Article, 2009, DOI , TARA - Full Text
• P.S. Nagle, F. Rodriguez, A. Kahvedzic, S. Quinn, I. Rozas., Asymmetrical Diaromatic Guanidinium/2-Aminoimidazolinium Derivatives: Synthesis and DNA Affinity, Journal of Medicinal Chemistry, 52, (22), 2009, p7113-7121Journal Article, 2009, DOI , TARA - Full Text
• F. Blanco, I. Rozas, I. Alkorta, J. Elguero., Chiral recognition in self-complexes of diketopiperazine derivatives, Journal of Physical Organic Chemistry, 23, (1), 2010, p1155-1172Journal Article, 2010, DOI
• Sergio Lopez, Geoffrey P. Margison, R. Stanley McElhinney, Alessandra Cordeiro, T. Brian H. McMurry, Isabel Rozas, Towards more specific O6-Methylguanine-DNA methyltransferase (MGMT) inactivators, Bioorganic & Medicinal Chemistry, 19, (5), 2011, p1658 - 1665Journal Article, 2011, DOI , URL , TARA - Full Text
• F. Blanco, I. Rozas, I. Alkorta, J. Elguero, A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule, Phys. Chem. Chem. Phys., 13, 2011, p674 - 683Journal Article, 2011, DOI , TARA - Full Text
• A. Cordeiro, J. Shaw, J. O'Brien, F. Blanco, I. Rozas, Efficient synthesis of 6-nitro-1,2,3,4-tetrahydroquinoline: an experimental and theoretical study of regioselective nitration, Eur. J. Org. Chem., 2011, p1504 - 1513Journal Article, 2011, DOI , TARA - Full Text
• Nagle PS, Quinn SJ, Kelly JM, O'Donovan DH, Khan AR, Rodriguez F, Nguyen B, Wilson WD, Rozas I, Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives., Organic & Biomolecular chemistry, 8, (24), 2010, p5558-67Journal Article, 2010, DOI , URL , TARA - Full Text
• Daniel H. O'Donovan and Isabel Rozas, A concise synthesis of asymmetrical N,N'-disubstituted guanidines , Tetrahedron Letters, 52, (32), 2011, p4117-4119Journal Article, 2011, DOI , URL , TARA - Full Text
• F. Blanco, B. Kelly, I. Alkorta, I. Rozas, J. Elguero, Cation-π interactions: complexes of Guanidinium and simple aromatic systems, Chemical Physics Letters, 511, (1-3), 2011, p129-134Journal Article, 2011, DOI , URL , TARA - Full Text
• Elena Diez-Cecilia, Brendan Kelly, Isabel Rozas, One-step double reduction of aryl nitro and carbonyl groups using hydrazine, Tetrahedron Letters, 52, (50), 2011, p6702-6704Journal Article, 2011, DOI , URL , TARA - Full Text
• Kelly B, O'Donovan DH, O'Brien J, McCabe T, Blanco F, Rozas I, Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions., The Journal of organic chemistry, 76, (22), 2011, p9216-27Journal Article, 2011, DOI , TARA - Full Text
• Matijssen, C, Kinsella, GK, Watson, GW, Rozas, I, Computational study of the proton affinity and basicity of structurally diverse a1-adrenoceptor ligands, Journal of Physical Organic Chemistry, 25, (4), 2012, p351-360Journal Article, 2012, DOI
• Nagle, PS, Kahvedzic, A, McCabe, T, Rozas, I, On the protonated state of amidinium-like diaromatic derivatives: X-ray and UV studies, STRUCTURAL CHEMISTRY, 23, (2), 2012, p315-323Journal Article, 2012, DOI
• Kahvedzic, A, Nathwani, SM, Zisterer, DM, Rozas, I, Aromatic Bis-N-hydroxyguanidinium Derivatives: Synthesis, Biophysical, and Biochemical Evaluations, Journal of Medicinal Chemistry, 56, (2), 2013, p451-459Journal Article, 2013, DOI
• Blanco, F., Kelly, B., Sánchez-Sanz, G., Trujillo, C., Alkorta, I., Elguero, J., Rozas, I., Non-covalent interactions: Complexes of guanidinium with DNA and RNA nucleobases, Journal of Physical Chemistry B, 117, (39), 2013, p11608-11616Journal Article, 2013, DOI
• Sánchez-Sanz, G., Trujillo, C., Rozas, I., Elguero, J., A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C≡C-C fragment Dedicated to Professor Ibon Alkorta on the occasion of his 50th anniversary, Tetrahedron, 69, (35), 2013, p7333-7344Journal Article, 2013, DOI
• O'Donovan, D.H., Kelly, B., Diez-Cecilia, E., Kitson, M., Rozas, I., A structural study of N,N'-bis-aryl-N′′-acylguanidines, New Journal of Chemistry, 37, (8), 2013, p2408-2418Journal Article, 2013, DOI
• Kelly, B., Rozas, I., Copper(II) chloride promoted transformation of amines into guanidines and asymmetrical N,N'-disubstituted guanidines, Tetrahedron Letters, 54, (30), 2013, p3982-3984Journal Article, 2013, DOI
• J. Shaw, I. Rozas, D.H. Grayson, Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines, Arkivoc, ii, 2014, p161-174Journal Article, 2014, DOI , TARA - Full Text
• Rozas, I., Sánchez-Sanz, G., Alkorta, I., Elguero, J., Solvent effects on guanidinium-anion interactions and the problem of guanidinium Y-aromaticity, Journal of Physical Organic Chemistry, 26, (5), 2013, p378-385Journal Article, 2013, DOI
• R. Aggarwal, A. Bansal, I. Rozas, B. Kelly, P. Kaushik,, D. Kaushik, Synthesis, biological evaluation and molecular modeling study of 5-trifluoromethyl-Δ2-pyrazoline and isomeric 5/3-trifluoromethylpyrazole derivatives as anti-inflammatory agents, Eur. J. Med. Chem, 70, 2013, p350-357Journal Article, 2013, DOI
• Kelly, B., Sánchez-Sanz, G., Blanco, F., Rozas, I., Cation-π vs. π-π interactions: Complexes of 2-pyridinylguanidinium derivatives and aromatic systems, Computational and Theoretical Chemistry, 998, 2012, 64-73Journal Article, 2012, DOI
• C. McKeever, M. Kaiser, I. Rozas, Aminoalkyl derivatives of guanidine di-aromatic minor groove binders with antiprotozoal activity, Journal of Medicinal Chemistry, 56, (3), 2013, p700-711Journal Article, 2013, DOI
• Muguruza, C., Rodríguez, F., Rozas, I., Meana, J.J., Urigüen, L., Callado, L.F., Antidepressant-like properties of three new α2-adrenoceptor antagonists, Neuropharmacology, 65, 2013, p13-19Journal Article, 2013, DOI
• Geoghegan, K., Evans, P., Rozas, I., Alkorta, I., Regioselectivity in the intramolecular heck reaction of a series of cyclic sulfonamides: An experimental and computational study, Chemistry - A European Journal, 18, (42), 2012, p13379-13387Journal Article, 2012, DOI , URL
• D.H. O'Donovan, I. Rozas , New methods for the preparation of aryl 2-iminoimidazolidines, Tetrhedron Letters, 53, (34), 2012, p4532-4535Journal Article, 2012, DOI
• P.S. Nagle, F. Rodriguez, B. Nguyen, W.D. Wilson, I. Rozas, High DNA affinity of a series of amide linked aromatic dications, Journal of Medicinal Chemistry, 55, 2012, p4397-4406Journal Article, 2012, DOI

I am a leading Medicinal Chemist aiming to find new therapies to cure human diseases. My expert opinion and innovating research on compounds binding to the DNA minor-groove and guanidinium derivatives is internationally recognized, with my research's impact being reflected in increasing citations (9000, Google-Scholar). This high number of citations clearly indicates the greater influence of my work on the Medicinal Chemistry community, showing a track-record of continued and sustained excellence. My research is now more productive than ever, highlighting a continuing trajectory of research impact. In the drug discovery process, there are different phases: 1) selection of a target relevant to the disease of interest (e.g. enzyme, receptor, oligonucleotide); 2) discovery of a 'hit' which is a compound that engages with the aimed target, i.e. shows the bioactivity sought; 3) optimization of the 'hit' to a 'lead' by improving its bioactivity and decreasing its toxicity in cells and animals; and 4) only when the 'lead' compound shows optimal bioactivity and minimum toxicity, it can undergo human clinical trials. My research focusses in the first three phases involving medicinal and computational chemistry along with collaborations with biochemists, microbiologists and/or pharmacologists depending on the bioactivity aimed. I combine experimental and computational work making my group unique in its multidisciplinary nature, working along excellent biochemistry, microbiology and pharmacology collaborators. The multi-faceted approach of my research underlines different novel contributions both in Computational Chemistry (modelling drug-target engagement, studying non-covalent interactions established in drug-target complexes) and Experimental Medicinal Chemistry (design, synthesis, and biological evaluation of compounds binding to alpha2-adrenoceptors or to DNA minor-groove, or compounds inhibiting protein kinases involved in multiple myeloma, InhA enzyme related to tuberculosis or TMPRSS2 protease involved in virus entry to human cells in Covid19). Despite the diversity of bioactivities aimed in these projects, all compounds developed are structurally connected since they all contain a particular chemical functionality, the guanidinium group. I am considered an expert in the chemistry of guanidinium derivatives. The most important research achievements are: -Contributing to a new IUPAC definition of Hydrogen-Bond interactions, which are key to drug-target complexes. -Patent applications (USA) for alpha2-adrenoceptors antagonists as antidepressants. -Hundreds of DNA minor-groove binders as 'lead' potential therapies for neuroblastoma or breast cancer, or as potential treatments for malaria and Chagas-disease helping to understand the relevance of this target in those conditions. I am internationally recognized as an expert in DNA minor-groove binders. -Two new 'lead' compounds showing excellent anti-tuberculosis activity. -Major SFI-funding to prepare compounds to stop the entrance of the SARS-CoV-2 virus into lung cells. My emphasis is on producing innovative research to be translated into biologically active 'lead' compounds. Since becoming Professor-In, I have published 69 international peer-reviewed publications (173 in total). The significance of my research can be judged by the quality of the journals where I publish and international recognition. Thus, while the average citation-per-article in Medicinal-Chemistry is 29.15 (WoS), the average citation for each of my 173 publications is 44.75. All these indicators positively compare with international Full-Professors/Chairs in the field.

• Title

  New approaches to the synthesis of guanidine derivatives
  Summary

  New approaches to the synthesis of guanidine derivatives
  Funding Agency

  School of Chemistry, TCD
  Date From

  1 October 2010
  Date To

  30 September 2014
• Title

  India-Ireland collaboration in medicinal chemistry
  Summary

  India-Ireland collaboration in medicinal chemistry
  Funding Agency

  FEMS, TCD
  Date From

  1 December 2011
  Date To

  31 August 2013
• Title

  Chiral recognition in hydrogen bonded complexes
  Summary

  Chiral recognition in hydrogen bonded complexes
  Funding Agency

  Ministerio de Educacion y Ciencia
  Date From

  2003
  Date To

  2007
• Title

  Towards new inhibitors of Tyrosine Kinases: guanidine analogues of Sorafenib
  Summary

  Towards new inhibitors of Tyrosine Kinases: guanidine analogues of Sorafenib G30393_IRCSET-PG
  Funding Agency

  Irish Research Council
  Date From

  1 October 2009
  Date To

  30 September 2013
• Title

  Start-up grant TCD
  Summary

  Start-up grant
  Funding Agency

  TCD
  Date From

  1 January 2001
  Date To

  31 December 2001
• Title

  Design and synthesis of novel porphyrin-based portmanteau ligands targeting guanine-quadruplexes (GQs) as anticancer agents
  Summary

  Design and synthesis of novel porphyrin-based portmanteau ligands targeting guanine-quadruplexes (GQs) as anticancer agents GOIPD/2016/380
  Funding Agency

  Irish Research Council
  Date From

  01/10/2016
  Date To

  30/09/2018
• Title

  The Rational Design of Novel alpha2 Adrenoceptor Antagonists as Potential Antidepressants
  Summary

  The Rational Design of Novel alpha2 Adrenoceptor Antagonists as Potential Antidepressants G30354_IRCSET-PG
  Funding Agency

  Irish Research Council
  Date From

  1 October 2008
  Date To

  30 September 2012
• Title

  In the search of new antidepressant agents: alpha2-adrenoceptor antagonists
  Summary

  In the search of new antidepressant agents: alpha2-adrenoceptor antagonists
  Funding Agency

  HEA
  Date From

  1 October 2009
  Date To

  30 September 2012
• Title

  Fluorescent probes to target nucleic acids
  Summary

  DNA is present in human cells not only as the known double helix, but also as unusual structures named G-quadruplexes. The last decade has shown that G-quadruplexes play a role in different diseases. In particular, it has been found that compounds that stabilise certain G-quadruplexes can selectively stop cancer cells' growth and this has opened-up exciting perspectives towards new anticancer treatments. Still much work needs to be done to better understand the role of G-quadruplexes in the biological processes of these diseases and there are not enough chemical tools that bind to these systems, stabilise them and can help to detected them. This proposal thus aims to prepare compounds that selectively bind to G-quadruplexes, stabilised them and emit a signal (fluorescence) that can be detected. The general structure of G-quadruplexes exhibits a top plateau and a side groove where small molecules can bind. The compounds that we propose to prepare will consists of two parts: a fragment that is known to bind to the groove of DNA and that we expect to bind to the side groove of the Gquadruplexes and another fragment that is known to bind to the plateau of G-quadruplexes and is fluorescent what will allow to 'see' the binding of these systems within the cells. Thus, with the help of computers we will design these new derivatives studying how well they bind to different structures of G-quadruplexes as well as to DNA. Then, we will prepare in the laboratory the most promising compounds according to the computational study. Next, we will assess whether these compounds bind to DNA or to G-quadruplexes and we will analyse how they enter in the cells. GOIPG/2018/2336
  Funding Agency

  Irish Research Council
  Date From

  01, September 2018
  Date To

  31 August 2022
• Title

  Development of a new practical teaching aid for the new Moderatorship in Medicinal Chemistry: a database of structural and biological activity data to perform Quantitative Structure-Active Relationship analysis
  Summary

  Development of a new practical teaching aid for the new Moderatorship in Medicinal Chemistry: a database of structural and biological activity data to perform Quantitative Structure-Active Relationship analysis
  Funding Agency

  TCD
  Date From

  1 September 2001
  Date To

  31 August 2002
• Title

  Searching for novel allosteric inhibitors of the B-Raf pathway: isouronium derivatives as new anti-cancer drugs
  Summary

  Searching for novel allosteric inhibitors of the B-Raf pathway: isouronium derivatives as new anti-cancer drugs IRC-Ulysses scheme (R7803)
  Funding Agency

  Irish Research Council
  Date From

  1 January 2016
  Date To

  31 December 2016
• Title

  Design, synthesis and biological evaluation of new derivatives with affinity and selectivity towards alpha1A-adrenoceptors
  Summary

  Design, synthesis and biological evaluation of new derivatives with affinity and selectivity towards alpha1A-adrenoceptors
  Funding Agency

  HEA-CSCB
  Date From

  2003
  Date To

  2005
• Title

  Blocking SARS-CoV-2 infection by inhibiting the TMPRSS2 protease
  Summary

  SARS-CoV-2 depends on a host enzyme, the protease TMPRSS2, for activation of its spike protein and for viral entry into lung cells. We propose a series of compounds from our own in-house library that are structurally related to camostat (known inhibitor of TMPRSS2) to optimally inhibit TMPRSS2.
  Funding Agency

  SFI/EI/IDA
  Date From

  1 July 2020
  Date To

  31 December 2020
• Title

  Platinum complexes of guanidinium based DNA minor-groove binders: conjugating forces towards better anticancer agents
  Summary

  We will develop more efficient anticancer therapeutics by multi-targeting DNA and explore the biophysical and biochemical implications of this DNA disruption by: 1) designing, using molecular modelling, new bifunctional compounds containing a Pt complexed moeity (cisplatin-like) and a minor-groove binder like those previously prepared in our laboratory, exploring the complexation of the minor-groove binder to Pt by means of different functionalities (guanidinium or malonate), 2) preparing the most promising Pt-complexes from the modelling and the explorative complexation studies, assessing their DNA binding, and 3) studying their cytotoxicity. This conjugative effort has proved successful when Pt complexes of guanidinium based DNA minor-groove binders combining cisplatin-like agents with hystone deacetylase inhibitors.
  Funding Agency

  SFI
  Date From

  01-09-2011
  Date To

  30-08-2016
• Title

  Non-conventional analgesics: novel non-peptidic antagonists of Bradykinin
  Summary

  Non-conventional analgesics: novel non-peptidic antagonists of Bradykinin
  Funding Agency

  EU 4th Framework (+TMR)
  Date From

  1 September 1997
  Date To

  31 august 2000
• Title

  Bis-aminoimidazoline based alpha2-adrenoceptor antagonists for use as antidepressants
  Summary

  Bis-aminoimidazoline based alpha2-adrenoceptor antagonists for use as antidepressants. G30272_IRCSET-PG
  Funding Agency

  Irish Research Council
  Date From

  1 October 2007
  Date To

  30 September 2011
• Title

  Design and synthesis of new derivatives with antagonist alpha1-adrenoceptor activity
  Summary

  Design and synthesis of new derivatives with antagonist alpha1-adrenoceptor activity
  Funding Agency

  Comunidad de Madrid (Spain)
  Date From

  1 January 2000
  Date To

  31 December 2000
• Title

  In the search of new antidepressant agents: alpha2-adrenoceptor antagonists
  Summary

  In the search of new antidepressant agents: alpha2-adrenoceptor antagonists
  Funding Agency

  School of Chemistry, TCD
  Date From

  1 October 2009
  Date To

  30 September 2012
• Title

  Amidine-like derivatives targeting the Ras/Raf/MEK/ERK pathway
  Summary

  Amidine-like derivatives targeting the Ras/Raf/MEK/ERK pathway GOIPG/2017/834
  Funding Agency

  Irish Research Council
  Date From

  01/10/2017
  Date To

  30/09/2021
• Title

  Towards an antiviral drug to treat Covid-19 infections
  Summary

  The COVID-19 pandemic caused by the SARS-CoV-2 virus has affected both healthcare systems and global economy. While our understanding of coronaviruses has increased and several clinical-trials started, there is still no effective treatment. SARS-CoV-2 vaccines are currently being developed, but this solution requires time and, even when vaccines become available, part of the population suffering immunocompromised conditions will not benefit from them. Clinical studies of repurposing drugs such as the virus-entry inhibitors camostat and nafamostat, are promising. Based on the structures of these drugs, we propose to develop improved antivirals that will stop the entrance of SARS-CoV-2 into lung cells.
  Funding Agency

  SFI
  Date From

  01/11/2021
  Date To

  31/10/2024
• Title

  New approaches to treatments of Schizophrenia
  Summary

  New approaches to treatments of Schizophrenia GOIPG/2014/457
  Funding Agency

  Irish Research Council
  Date From

  01/10/2014
  Date To

  30/09/2018
• Title

  Theoretical study of interactions between nucleic acids and proteins
  Summary

  Theoretical study of interactions between nucleic acids and proteins
  Funding Agency

  Ministerio de Educacion y Ciencia (Spain)
  Date From

  1 January 2000
  Date To

  31December 2003
• Title

  Rationally designed inhibitors of Staphylococcus aureus colonization
  Summary

  Rationally designed inhibitors of Staphylococcus aureus colonization 16/TIDA/3924
  Funding Agency

  Science Foundation Ireland
  Date From

  01/01/2017
  Date To

  31/12/2017
• Title

  Towards more selective and active ligands of I2-Imidazoline Binding Sites
  Summary

  Towards more selective and active ligands of I2-Imidazoline Binding Sites
  Funding Agency

  HEA-CSCB
  Date From

  2002
  Date To

  2006
• Title

  Computational analysis of alpha1B and alpha1D adrenoceptor subtypes and their ligands: towards a selective interaction
  Summary

  Computational analysis of alpha1B and alpha1D adrenoceptor subtypes and their ligands: towards a selective interaction
  Funding Agency

  HEA-IITAC
  Date From

  1 September 2001
  Date To

  31 August 2007
• Title

  New and improved derivatives of PaTrin2 as inhibitors of ATase
  Summary

  New and improved derivatives of PaTrin2 as inhibitors of ATase
  Funding Agency

  McElheny Memorial
  Date From

  1 October 2004
  Date To

  30 September2007
• Title

  Novel Guanidinium-like Derivatives as Protein Kinase Inhibitors for the Treatment of Cancer
  Summary

  Novel Guanidinium-like Derivatives as Protein Kinase Inhibitors for the Treatment of Cancer
  Funding Agency

  School of Chemistry, TCD
  Date From

  1 September 2013
  Date To

  31 August 2017
• Title

  Derivatives of guanidine-based DNA minor groove binders as antiprotozoal agents
  Summary

  Derivatives of guanidine-based DNA minor groove binders as antiprotozoal agents GOIPG/2017/956
  Funding Agency

  Irish Research Council
  Date From

  01/10/2017
  Date To

  30/09/2021
• Title

  Aromatic bis-amidines and their acridine derivatives as a different class of DNA minor-groove binders and dual DNA intercalators/minor-groove binders
  Summary

  Our aim is to find new anticancer drugs by improving their DNA affinity. Thus, in a rational approach we will design, prepare and evaluate new dual-agents that interact with DNA by intercalating and binding the minor-groove simultaneously. Several dicationic-diphenyl derivatives prepared by us have shown to bind the minor-groove. New compounds with different linkers, cations (guanidinium, isouronium, 2-iminoimidazolidinium, N-hydroxyguanidinium) and intercalating agents (acridinium) in one end are proposed. The plan of research involves: * Modelling of interactions between DNA and proposed compounds. * Synthesis of most promising derivatives. * Physicochemical measurements of DNA binding (minor-groove, intercalating). * Citotoxicity evaluation.
  Funding Agency

  SFI
  Date From

  1 October 2006
  Date To

  30 September 2010

Chemical Sciences, Biochemistry and cell biology, Pharmacology and pharmaceutical sciences, Cancer, Clinical and health psychology, Microbiology, Neurosciences,

• Fellow of Trinity College Dublin 2005

• Member of the Royal Society of Chemistry present
• Founder, Chair-person and Member of the Medicinal and Biological Chemistry Division within the Institute of Chemistry of Ireland present
• Member of the Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland. present
• World Association of Theoretical and Computational Chemists (WATOC) present
• Member of the American Chemical Society present
• Spanish Society of Medicinal Chemistry 2013

• Member of the Science Council of the Irish Centre of High-End Computing (ICHEC) 2011-present
• External examiner in Organic/Medicinal Chemistry for the Pharmacy degree and Chemistry modules of the Foundation-Year (Medicine & Physiotherapy degrees), Department of Pharmaceutical/Medicinal Chemistry, Royal College of Surgeons Ireland, Ireland 2012-2016
• Member of the Molecular Medicine panel for the Health Research Board 2005-2008
• Reviewer for top-ranked international journals including: Journal of the American Chemical Society, Journal of Medicinal Chemistry, Journal of Physical Chemistry, ChemMedChem, Organic & Biomolecular Chemistry, European Journal of Medicinal Chemistry, New Journal of Chemistry, Physical Chemistry Chemical Physics. 2000-present
• Evaluator for the ERC Young researchers grant 2023-2024
• Member of the Irish panel for the ERA-Chemistry (EU calls) program 2009-2011
• Member of the selection panel for the FWO (Belgium) 2017-2019
• Member of the Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland 2022
• Project evaluator for funding agencies: National Science Foundation (USA), Association for International Cancer Research (UK), Wellcome Trust (UK). 2011-present
• Editor of the Elsevier journal "Bioorganic and Medicinal Chemistry Letters" 2019-2022
• Editor of Special Issues for the journal "Results in Chemistry" 2024
• External examiner in Organic/Medicinal Chemistry for the BSc-Chemistry & BSc-Pharmaceutical/Biomedical-Chemistry programs, School of Chemistry, NUI-Maynooth, Ireland 2009-2012