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Isabel Rozas
Professor, Chemistry

Biography

Isabel Rozas was born in Madrid (Spain). After completing her BSc (hons) in Chemistry at the Universidad Complutense de Madrid in 1981, and her 'Licenciado de grado' research (similar to a MSc) in 1982, her PhD research was embarked upon at the Instituto de Quimica Medica in the National Council of Research (CSIC) in Madrid, and the degree achieved in 1987 at the Universidad Complutense de Madrid. Thereafter, she worked as a postdoctoral researcher at both the Department of Chemistry of the University of Saskatchewan (Canada) between 1989 and 1990, and the Department of Chemistry of Queen's University in Kingston (Canada) between 1993 and 1994. She worked as a researcher in the Medicinal Chemistry Institute (CSIC) until the year 2000, thereafter joining the School of Chemistry in TCD as a Lecturer. After being promoted to Senior Lecturer, and becoming a Fellow of TCD, she became Associate Professor (later named Professor) in 2011. She has supervised 15 PhD students and 1 MSc, earned approximately €2,500,000 in research income and published 146 peer-reviewed research papers. During 2009-2012 she served as External Examiner in Organic/Medicinal Chemistry at the School of Chemistry in NUI Maynooth and during 2012-2016 in the Department of Chemistry and Pharmaceutical Chemistry (serving the Schools of Pharmacy and Medicine) at the Royal College of Surgeons in Ireland. Additionally, she has held positions as Director of the Medicinal Chemistry Moderatorship, member of the Fellowship Central committee, Head of Organic, Medicinal and Biological Chemistry at the School of Chemistry, Director of Postgraduate Teaching and Learning and Director of Research at the School of Chemistry, Director of Dublin Chemistry postgraduate program, Tutor and served in numerous College committees and selection panels. Moreover, she has served in different scientific committees such as the Irish panel of the ERA-Chemistry panel, the Irish Centre of High-End Computing or the XXIII EFMC-International Symposium in Medicinal Chemistry held in Lisbon in September 2014 and she has organised the first Medicinal Chemistry Ireland conference in 2016.

Publications and Further Research Outputs

Peer-Reviewed Publications

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

Rozas, I., Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin , Chem, 2, (1), 2017, p15-17 Journal Article, 2017 DOI

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, p260 Journal Article, 2016 DOI

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 - 57 Journal 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 - 612 Journal Article, 2016 DOI URL TARA - Full Text

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 - 282 Journal Article, 2016 DOI URL

Kelly, B. McMullan, M. Muguruza, C. Ortega, J.E. Meana, J.J. Callado, L.F. Rozas, I., -2-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 - 977 Journal Article, 2015 URL 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 - 4992 Journal Article, 2015 DOI URL

Trujillo C, Rodriguez-Sanz AA, Rozas I, Aromatic Amino Acids-Guanidinium Complexes through Cation-pi Interactions., Molecules (Basel, Switzerland), 20, (5), 2015, p9214-28 Journal Article, 2015

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 - 14971 Journal Article, 2015 URL DOI TARA - Full Text

Kelly B, McMullan M, Muguruza C, Ortega J.E, Meana J.J, Callado L.F, Rozas I, Erratum: -2-adrenoceptor antagonists: Synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives (Journal of Medicinal Chemistry (2015) 58 (963-977) DOI: 10.1021/jm501635e), Journal of Medicinal Chemistry, 58, (8), 2015, p3638- Journal Article, 2015 URL DOI

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 - 977 Journal Article, 2015 DOI URL

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, p4287-92 Journal Article, 2015 DOI

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 - 254 Journal Article, 2014 URL DOI

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 - 3569 Journal Article, 2014 URL DOI

J. Shaw, I. Rozas, D.H. Grayson, Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines, Arkivoc, ii, 2014, p161-174 Journal Article, 2014 DOI TARA - Full Text

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 - 5547 Journal Article, 2014 DOI URL

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 - 7672 Journal 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 - 441 Journal Article, 2014 URL DOI

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 - 1464 Journal Article, 2014 URL DOI

O'Sullivan, P. Rozas, I., Understanding the Guanidine-Like Cationic Moiety for Optimal Binding into the DNA Minor Groove, ChemMedChem, 9, 2014, p2065-2073 Journal Article, 2014 URL 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, p350-357 Journal 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, p7333-7344 Journal 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, p3982-3984 Journal 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, p11608-11616 Journal Article, 2013 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, p700-711 Journal 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, p13-19 Journal 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, p2408-2418 Journal Article, 2013 DOI

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, p378-385 Journal Article, 2013 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, p451-459 Journal Article, 2013 DOI

D.H. O'Donovan, I. Rozas , New methods for the preparation of aryl 2-iminoimidazolidines, Tetrhedron Letters, 53, (34), 2012, p4532-4535 Journal 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, p4397-4406 Journal Article, 2012 DOI

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, p351-360 Journal Article, 2012 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, 64-73 Journal Article, 2012 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, p13379-13387 Journal Article, 2012 URL 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, p315-323 Journal Article, 2012 DOI

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, p9216-27 Journal Article, 2011 TARA - Full Text DOI

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, p129-134 Journal Article, 2011 TARA - Full Text

P.S. Nagle, A. Kahved ić, T. McCabe, I. Rozas, On the protonated state of mono- and bis-(amidine-like) diaromatic derivatives: X-ray and UV studies, Structural Chemistry, 2011 Journal Article, 2011 DOI

Daniel H. O'Donovan and Isabel Rozas, A concise synthesis of asymmetrical N,N'-disubstituted guanidines , Tetrahedron Letters, 52, (32), 2011, p4117-4119 Journal Article, 2011 TARA - Full Text

C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas, Proton affinities and basicity of α1-adrenoceptor ligands: a theoretical study, Journal of Physical Organic Chemistry, 2011 Journal Article, 2011 DOI

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 - 1513 Journal Article, 2011 DOI 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, p6702-6704 Journal Article, 2011 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 - 683 Journal Article, 2011 TARA - Full Text 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 - 1665 Journal Article, 2011 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, p1155-1172 Journal Article, 2010 DOI

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, p5558-67 Journal Article, 2010 DOI TARA - Full Text

Rozas, I. , Improving antidepressant drugs: update on recently patented compounds, Expert Opinion on Therapeutic Patents, 19, (6), 2009, p827-845 Journal Article, 2009 TARA - Full Text DOI

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, p6022-6024 Journal Article, 2009 TARA - Full Text DOI

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, p601-609 Journal 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, p299-312 Journal Article, 2009 URL

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, p7113-7121 Journal Article, 2009 DOI TARA - Full Text

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, p3304-3312 Journal Article, 2008 DOI URL

I. Rozas, I. Alkorta, J. Elguero, Hydrogen bonds and Coulombic interactions: a theoretical study , Structural Chemistry, 19, (6), 2008, p923-933 Journal 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, p909-923 Journal Article, 2008 URL DOI

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, p948-956 Journal Article, 2008 URL DOI

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, p8210-8217 Journal Article, 2008 URL DOI

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 - 4527 Journal Article, 2007 URL DOI

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 - 2855 Journal 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 - 539 Journal Article, 2007 URL DOI

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 - 6012 Journal Article, 2007 URL DOI

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 - 2790 Journal Article, 2007 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 - 1390 Journal Article, 2006 URL DOI

G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorg. Med. Chem., 14, (5), 2006, p1580 - 1587 Journal Article, 2006 DOI URL TARA - Full Text

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 - 510 Journal 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 - 13316 Journal Article, 2006 DOI URL

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 - 1062 Journal 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 - 367 Journal Article, 2005 URL 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 - 741 Journal Article, 2005 DOI URL URL

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 - 371 Journal Article, 2005 URL DOI

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 - 3341 Journal Article, 2004 URL DOI

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 - 707 Journal 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 - 661 Journal Article, 2004 DOI URL 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 - 921 Journal Article, 2004 URL URL DOI

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 - 216 Journal Article, 2003 URL DOI

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 - 330 Journal 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 - 1291 Journal Article, 2003 URL 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 - 8598 Journal Article, 2002 URL 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 - 1533 Journal Article, 2002 DOI URL 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 - 129 Journal Article, 2002 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 - 464 Journal 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 - 6049 Journal Article, 2001 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 - 330 Journal Article, 2001 URL DOI

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 - 461 Journal Article, 2001 URL DOI

I. Alkorta, I Rozas, J. Elguero, Molecular complexes between silicon derivatives and electron rich groups, Journal of Physical Chemistry A, 105, (4), 2001, p743 - 749 Journal Article, 2001 URL DOI

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 - 7485 Journal 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 - 150 Journal 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 - 10467 Journal Article, 2001 URL DOI

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 - 1577 Journal Article, 2000

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 - 1120 Journal Article, 2000 URL DOI

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 - 137 Journal Article, 2000 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 - 11161 Journal Article, 2000 URL DOI

I. Alkorta, I. Rozas, J. Elguero, Effects of fluorine substitution on hydrogen bond interactions, Journal Fluorine Chemistry, 101, (2), 2000, p233 - 238 Journal Article, 2000

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 - 216 Journal Article, 1999 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 - 156 Journal Article, 1999 DOI URL 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 - 30 Journal Article, 1999 URL DOI

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 - 291 Journal Article, 1999 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 - 8869 Journal Article, 1999 DOI URL

I. Alkorta, I. Rozas, J. Elguero, Non-conventional hydrogen bonds, Chemical Society Reviews, 27, 1998, p163 - 170 Journal Article, 1998 URL

I. Alkorta, N. Campillo, I. Rozas, J. Elguero, Ring strain and hydrogen bond acidity, Journal of Organic Chemistry, 63, (22), 1998, p7759 - 7763 Journal 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 - 9285 Journal Article, 1998 URL DOI

I. Alkorta, I. Rozas, J. Elguero, Isocyanides as hydrogen bond acceptors, Theoretical Chemistry Accounts, 99, (2), 1998, p116 - 123 Journal Article, 1998 URL DOI

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 - 1430 Journal Article, 1998 URL

I. Alkorta, I. Rozas, J. Elguero, Bond length-electron density relationships: from covalent bonds to hydrogen bond interactions, Structural Chemistry, 9, 1998, p243 - 247 Journal Article, 1998 URL DOI

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 - 2675 Journal Article, 1998 DOI URL

I. Rozas, I. Alkorta, J. Elguero, Bifurcated hydrogen bonds: three-centered interactions, Journal of Physical Chemistry A, 102, (48), 1998, p9925 - 9932 Journal Article, 1998 URL DOI

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 - 232 Journal Article, 1998 URL DOI

I. Alkorta, I. Rozas, J. Elguero, Radicals as hydrogen bond acceptors, Ber. Bunsenges. Phys. Chem., 102, 1998, p429 - 435 Journal Article, 1998

I. Rozas, I. Alkorta, J. Elguero, Unusual hydrogen bonds: H...pi interactions, Journal of Physical Chemistry A, 101, (13), 1997, p9457 - 9463 Journal Article, 1997 URL DOI

J. Elguero, I. Rozas, Analgésicos no convencionales: antagonistas de la bradiquinina, An. Real Acad. Farm., 63, 1997, p173 - 190 Journal Article, 1997

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 - 954 Journal Article, 1997 URL

I. Rozas, I. Alkorta, J. Elguero, Field effects on dihydrogen bonded systems, Chemical Physics Letters, 275, (3-4), 1997, p423 - 428 Journal Article, 1997 DOI 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 - 487 Journal Article, 1997 URL DOI

I. Rozas, I. Alkorta, J. Elguero, Inverse hydrogen-bonded complexes, Journal of Physical Chemistry A, 101, (23), 1997, p4236 - 4244 Journal 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 - 4691 Journal Article, 1997 URL DOI

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 - 123 Journal Article, 1996

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 - 213 Journal Article, 1996 URL DOI

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 - 878 Journal Article, 1996 URL

I. Rozas, D.F. Weaver, Ab initio calculations of the methylsulfonate and phenylsulfonate anions, J. Chem. Soc. Perkin Trans. 2, 1996, p461 - 465 Journal Article, 1996

I. Rozas, Q. Du, G. Arteca, Interrelation between electrostatic and lipophilicity potentials on molecular surfaces, J. Molec. Graph, 13, 1995, p98 - 108 Journal Article, 1995 URL

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 - 301 Journal Article, 1995 URL 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 - 52 Journal Article, 1994 URL 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 - 2877 Journal Article, 1994 URL DOI

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 - 274 Journal Article, 1994

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 - 648 Journal 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 - 305 Journal Article, 1994 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 - 614 Journal Article, 1994

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 - 530 Journal 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 - 2305 Journal Article, 1992 URL

I. Rozas, Comparative aromaticity study on heterocycles containing S, SO, and SO2, Journal of Physical Organic Chemistry, 5, (3), 1992, p74 - 79 Journal Article, 1992 URL DOI

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 - 288 Journal Article, 1991 URL DOI

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 - 60 Journal Article, 1991 URL DOI

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 - 2236 Journal Article, 1990

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 - 476 Journal 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 - 53 Journal Article, 1990 URL URL DOI

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 - 251 Journal Article, 1990 URL DOI

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 - 202 Journal Article, 1990

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 - 77 Journal Article, 1990 URL 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 - 75 Journal Article, 1990 URL DOI

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 - 129 Journal Article, 1989 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 - 924 Journal Article, 1989 URL DOI

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 - 282 Journal Article, 1989 URL DOI

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 - 342 Journal Article, 1988 URL DOI

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 - 40 Journal Article, 1988

J. Elguero, P. Goya, A. Martínez, I. Rozas, Síntesis orgánica simulada: aplicación a la síntesis de pirazoles, Anales de Quim., 84C, 1988, p285 - 289 Journal 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 - 533 Journal 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 - 450 Journal Article, 1986

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 - 781 Journal Article, 1984 URL DOI

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 - 472 Journal Article, 1984 URL

Non-Peer-Reviewed Publications

P. Goya-Laza, J. Lissavetzky-Diez, I. Rozas & M. Stud-Schluter , 'Procedure for the preparation of cyclothienothiadiazinones (in Spanish)', CSIC, ES8601216-A1, 1985 Patent, 1985 Other

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, 1 May 2008 Patent, Other

I. Rozas & F Rodriquez Royo, 'α2-Adrenoceptor Ligands', USA Patent Application, 8 September 2010 Patent, URL

Research Expertise

Description

Driven by my passion, my research forms the core of my work. Since my arrival in TCD, I have become an international leader in Medicinal Chemistry. My work has been published in highly prestigious international journals and my expert opinion has been sought from several sources, attesting to my expertise in the area. More importantly, my transformational impact and leadership has been acknowledged by publishing in the leading journals, whose citations have grown (e.g. >350 times in 2016). During the last ten years I published 11 articles in the top-journal in my field, the Journal of Medicinal Chemistry. My citations clearly indicate a substantial track-record of sustained achievement. At present, my research is more productive than ever, with new ideas highlighting a continuing trajectory of research excellence and impact. Regarding new research, eight years ago I started working on kinase inhibitors, a highly-promising field attracting most of the world's biggest groups seeking to develop anticancer therapies. This work has already rendered 2 PhD theses, another funded for this year and 3 accepted articles. Further, building on interdisciplinary synergies, I have established a new, exciting collaboration with researchers in UCD (Kolch, applying for Worldwide Cancer Research grant). Throughout my career, more so today, I aim to find new therapies to cure diseases such as cancer, protozoal infections and neurological conditions. I am a dynamic researcher who combines experiment and computation. The multi-faceted nature of my research underlines my novel contributions. Current research: 1-Experimental Medicinal Chemistry involving the design, synthesis and evaluation of Agents acting as α2-adrenoceptors blockers (application in depression). Recently, a connexion between α2C-AR and schizophrenia was established and we are now working in this area; DNA Minor-groove binders. We have prepared many MGBs that strongly bind to DNA with application as anticancer or antiprotozoal agents; Pt-complexes of DNA MGBs. We are bringing the Pt cytotoxicity (such as cisplatin) to DNA using the MGB as a carrier. These complexes could become anticancer therapy; Protein kinases inhibitors (anticancer agents). Considering the similarities of some of our MGBs with kinases inhibitors, different families of compounds as BRAF inhibitors are being prepared; Fluorescent probes to bind Guanine quadruplexes. The role of GQs in human diseases (cancer, ALS) is still being explored and our conjugates will enable these studies. 2-Computational Chemistry; very significant part of my research making my group unique in combining experiment and computation. Modelling BRAF-ATP system to evaluate in silico the selectivity of potential allosteric inhibitors of this kinase; Computational study of weak interactions to understand biological activities or mechanisms of reaction. My emphasis is on producing innovative research disseminated in high-ranking international journals and translated into biologically active compounds. Since becoming Professor, I have published 41 high-ranking international peer-reviewed journal papers (resulting in 146 pieces published, plus 2 submitted). The significance of my research can be judged by conferences (e.g. American Chemical Society-Meetings, EFMC-International Symposium Medicinal Chemistry or Congress of the World Association of Theoretical & Computational Chemists) and journals (e.g. Medicinal Research Reviews, IF: 9.583; Journal of Medicinal Chemistry, IF: 5.614; Chemical Society Reviews, IF: 24.892 or Journal of the American Chemical Society, IF: 10.677) where the results were well-acknowledged. In terms of citations (Web of Science) while the average citation/article in Chemistry is 11.19, the average citation for each of my 146 papers is 29.60. My h-Index is at 30. All these indicators positively compare with international Full-Professors.

Projects

  • Title
    • 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
    • Towards more selective and active ligands of I2-Imidazoline Binding Sites
  • Funding Agency
    • HEA-CSCB
  • Date From
    • 2002
  • Date To
    • 2006
  • Title
    • New and improved derivatives of PaTrin2 as inhibitors of ATase
  • Funding Agency
    • McElheny Memorial
  • Date From
    • 2004
  • Date To
    • 2007
  • Title
    • Computational analysis of alpha1B and alpha1D adrenoceptor subtypes and their ligands: towards a selective interaction
  • Funding Agency
    • HEA-IITAC
  • Date From
    • 2005
  • Date To
    • 2008
  • Title
    • Chiral recognition in hydrogen bonded complexes
  • Funding Agency
    • Spanish Ministry of Education
  • Date From
    • 2003
  • Date To
    • 2007
  • 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
    • 2006
  • Date To
    • 2010
  • 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
    • New approaches to treatments of Schizophrenia
  • Summary
    • New approaches to treatments of Schizophrenia
  • Funding Agency
    • Irish Research Council
  • Date From
    • 01/10/2014
  • Date To
    • 30/09/2018
  • 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
  • Funding Agency
    • Irish Research Council
  • Date From
    • 01/10/2016
  • Date To
    • 30/09/2018
  • Title
    • Rationally designed inhibitors of Staphylococcus aureus colonization
  • Summary
    • Rationally designed inhibitors of Staphylococcus aureus colonization
  • Funding Agency
    • Science Foundation Ireland
  • Date From
    • 01/01/2017
  • Date To
    • 31/12/2017
  • Title
    • Derivatives of guanidine-based DNA minor groove binders as antiprotozoal agents
  • Summary
    • Derivatives of guanidine-based DNA minor groove binders as antiprotozoal agents
  • Funding Agency
    • Irish Research Council
  • Date From
    • 01/10/2017
  • Date To
    • 30/09/2021
  • Title
    • Amidine-like derivatives targeting the Ras/Raf/MEK/ERK pathway
  • Summary
    • Amidine-like derivatives targeting the Ras/Raf/MEK/ERK pathway
  • Funding Agency
    • Irish Research Council
  • Date From
    • 01/10/2017
  • Date To
    • 30/09/2021

Keywords

Anticancer therapies; Chemistry of drug receptor interactions; Computational Biology; Computational chemistry and modelling; Computer assisted drug design; Depression; Design and synthesis of drugs; Drug development and evaluation; Drug discovery; Genitourinary, prostatic function and disease; Hetrocyclic chemistry; Hydrogen bonding; Malaria; Medicinal Chemistry; Molecular Biology; Neurodegeneration; Organic chemistry; Protein chemistry, structure and folding; Quantum chemistry; Structural Biology, Determination, Function; Synthesis and new molecules; Theoretical chemistry

Recognition

Representations

Member of the DIT Pharmaceutical Advisory Committee 2016-2017

Member of the Science Council of the Irish Centre of High-End Computing (ICHEC) 2011-2014

Member of the Irish panel for the ERA-Chemistry program 2009-2011

Awards and Honours

Fellow of the Trinity College Dublin 2005

Memberships

Member of the American Chemical Society 2008 – present

Member of the Royal Society of Chemistry 2005 – present

World Association of Theoretical and Computational Chemists (WATOC) 1988 – present

Spanish Society of Medicinal Chemistry 1987 – 2013


Last updated 24 August 2016 by School of Chemistry (Email).