Professor Isabel Rozas
Professor, Chemistry
Professor, Trinity Inst. of Neurosciences (TCIN)
Biography
Isabel Rozas was born in Madrid (Spain). After completing her BSc (honours) in Chemistry at the Universidad Complutense de Madrid in 1981, and her "Licenciado de grado" degree (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 (2005), she became Associate Professor (later named Professor in) in 2011.
She has supervised 20 PhD students and 5 MSc, earned approximately 2,500,000 EUR in research income and published 173 peer-reviewed research outcomes. 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, Director of Research and Director of Global Relationships 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 section of the ERA-Chemistry panel, the Irish Centre of High-End Computing, the XXIII EFMC-International Symposium in Medicinal Chemistry (Lisbon, September 2014), the 12th WATOC Theoretical Chemistry conference (Vancouver, July 2022) and the 9th EuChemS conference (Dublin, July 2024). Additionally, she has organised the first Medicinal Chemistry Ireland conference in 2016 (TCD, Dublin) and co-organised the second and third editions (DCU-2018, NUI-Galway-2022); besides, she has driven the foundation of the Division of Medicinal and Biological Chemistry within the Institute of Chemistry of Ireland (ICI) -for which she is the Chairperson- and its adherence to the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) in 2022. Between 2019 and 2022 she was an Editor of the journal Bioorganic and Medicinal Chemistry Letters (Elsevier) and now she is the Editor of Special Issues for the Results in Chemistry journal (Elsevier).
Publications and Further Research Outputs
Peer-Reviewed Publications
M. Minneci, M. Misevicius, I. Rozas, Searching for "Greener" Bioequivalents of CF3 to Lower its Environmental Impact, Chemistry a European Journal, 2024, pe202401954-
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, 2023
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), 2023
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), 2023
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, p14110-14122
Raj Chari, Isabel Rozas, Virus, Antivirals and Vaccines: Why Politics Matter, First, Berlin/Boston, DeGruyter, 2022, 144pp
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 - 21
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 - 469
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-
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-
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, 2022
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, 2021
Rahman A., Stipanicev N., Keogh A.P., Twamley B., Rozas I., Selective carbamate conversion of protected guanidines, Tetrahedron Letters, 74, 2021
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, p485
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, 2020
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, 2020
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-
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, p326-334
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-
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), 2019
Rahman, A. and O'Sullivan, P. and Rozas, I., Recent developments in compounds acting in the DNA minor groove, MedChemComm, 10, (1), 2019, p26-40
Trujillo, C. and Flood, A. and Sánchez-Sanz, G. and Twamley, B. and Rozas, I., Planarity or Nonplanarity: Modulating Guanidine Derivatives as α
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, p735-743
Trujillo, C. and Goya, P. and Rozas, I., Study of Meldrum's Acid Cyclization Reactions, Journal of Physical Chemistry A, 122, (9), 2018, p2535-2541
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, 2018
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, p8874-8877
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]
Rozas, I., Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin , Chem, 2, (1), 2017, p15-17
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, p31177-31185
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 α
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 - 5994
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
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
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
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
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
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
Trujillo C, Rodriguez-Sanz AA, Rozas I, Aromatic Amino Acids-Guanidinium Complexes through Cation-pi Interactions., Molecules (Basel, Switzerland), 20, (5), 2015, p9214-28
Kelly B, McMullan M, Muguruza C, Ortega J.E, Meana J.J, Callado L.F, Rozas I, α
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
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
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
J. Shaw, I. Rozas, D.H. Grayson, Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines, Arkivoc, ii, 2014, p161-174
O'Sullivan, P. Rozas, I., Understanding the Guanidine-Like Cationic Moiety for Optimal Binding into the DNA Minor Groove, ChemMedChem, 9, 2014, p2065-2073
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
D.H. O'Donovan, I. Rozas , New methods for the preparation of aryl 2-iminoimidazolidines, Tetrhedron Letters, 53, (34), 2012, p4532-4535
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
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
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
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
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
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
Daniel H. O'Donovan and Isabel Rozas, A concise synthesis of asymmetrical N,N'-disubstituted guanidines , Tetrahedron Letters, 52, (32), 2011, p4117-4119
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
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
I. Rozas & F Rodriquez Royo, 'α2-Adrenoceptor Ligands', USA Patent Application, 2010
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
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
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
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
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
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
Rozas, I. , Improving antidepressant drugs: update on recently patented compounds, Expert Opinion on Therapeutic Patents, 19, (6), 2009, p827-845
I. Rozas, I. Alkorta, J. Elguero, Hydrogen bonds and Coulombic interactions: a theoretical study , Structural Chemistry, 19, (6), 2008, p923-933
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
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
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
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
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
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
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
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
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
G. Kinsella, G. Watson, I. Rozas, Theoretical proton affinities of alpha1 adrenoceptor ligands, Bioorg. Med. Chem., 14, (5), 2006, p1580 - 1587
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
I. Alkorta, I Rozas, J. Elguero, Interaction of anions with perfluoro aromatic compounds, Journal of the American Chemical Society, 124, (29), 2002, p8593 - 8598
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
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
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
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
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
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
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
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
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
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
I. Alkorta, I. Rozas, J. Elguero, Effects of fluorine substitution on hydrogen bond interactions, Journal Fluorine Chemistry, 101, (2), 2000, p233 - 238
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
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
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
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
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
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
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
I. Alkorta, I. Rozas, J. Elguero, Bond length-electron density relationships: from covalent bonds to hydrogen bond interactions, Structural Chemistry, 9, 1998, p243 - 247
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
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
I. Alkorta, I. Rozas, J. Elguero, Isocyanides as hydrogen bond acceptors, Theoretical Chemistry Accounts, 99, (2), 1998, p116 - 123
I. Alkorta, I. Rozas, J. Elguero, Radicals as hydrogen bond acceptors, Ber. Bunsenges. Phys. Chem., 102, 1998, p429 - 435
I. Rozas, I. Alkorta, J. Elguero, Bifurcated hydrogen bonds: three-centered interactions, Journal of Physical Chemistry A, 102, (48), 1998, p9925 - 9932
I. Alkorta, N. Campillo, I. Rozas, J. Elguero, Ring strain and hydrogen bond acidity, Journal of Organic Chemistry, 63, (22), 1998, p7759 - 7763
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
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
I. Alkorta, I. Rozas, J. Elguero, Non-conventional hydrogen bonds, Chemical Society Reviews, 27, 1998, p163 - 170
I. Rozas, I. Alkorta, J. Elguero, Unusual hydrogen bonds: H...pi interactions, Journal of Physical Chemistry A, 101, (13), 1997, p9457 - 9463
I. Rozas, I. Alkorta, J. Elguero, Inverse hydrogen-bonded complexes, Journal of Physical Chemistry A, 101, (23), 1997, p4236 - 4244
J. Elguero, I. Rozas, Analgésicos no convencionales: antagonistas de la bradiquinina, An. Real Acad. Farm., 63, 1997, p173 - 190
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
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
I. Rozas, I. Alkorta, J. Elguero, Field effects on dihydrogen bonded systems, Chemical Physics Letters, 275, (3-4), 1997, p423 - 428
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
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
I. Rozas, D.F. Weaver, Ab initio calculations of the methylsulfonate and phenylsulfonate anions, J. Chem. Soc. Perkin Trans. 2, 1996, p461 - 465
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
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
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
I. Rozas, Q. Du, G. Arteca, Interrelation between electrostatic and lipophilicity potentials on molecular surfaces, J. Molec. Graph, 13, 1995, p98 - 108
A. Echevarría, M. Martín, C. Pérez, I. Rozas, Synthesis of 4-alkylpyrazoles as inhibitors of alcohol dehydrogenase, Arch. Pharm., 327, 1994, p303 - 305
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
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
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
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
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
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
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
I. Rozas, Comparative aromaticity study on heterocycles containing S, SO, and SO2, Journal of Physical Organic Chemistry, 5, (3), 1992, p74 - 79
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
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
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
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
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
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
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
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
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
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
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
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
J. Elguero, P. Goya, A. Martínez, I. Rozas, Síntesis orgánica simulada: aplicación a la síntesis de pirazoles, Anales de Quim., 84C, 1988, p285 - 289
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
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
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
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
P. Goya-Laza, J. Lissavetzky-Diez, I. Rozas & M. Stud-Schluter , 'Procedure for the preparation of cyclothienothiadiazinones (in Spanish)', CSIC, ES8601216-A1, 1985
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
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
Research Expertise
Description
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.Projects
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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 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
- 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
- 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
Recognition
Representations
Evaluator for the ERC Young researchers grant
Member of the Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland
Editor of the Elsevier journal "Bioorganic and Medicinal Chemistry Letters"
Editor of Special Issues for the journal "Results in Chemistry"
Member of the selection panel for the FWO (Belgium)
Member of the Science Council of the Irish Centre of High-End Computing (ICHEC)
Member of the Irish panel for the ERA-Chemistry (EU calls) program
Member of the Molecular Medicine panel for the Health Research Board
External examiner in Organic/Medicinal Chemistry for the BSc-Chemistry & BSc-Pharmaceutical/Biomedical-Chemistry programs, School of Chemistry, NUI-Maynooth, Ireland
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
Project evaluator for funding agencies: National Science Foundation (USA), Association for International Cancer Research (UK), Wellcome Trust (UK).
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.
Awards and Honours
Fellow of Trinity College Dublin
Memberships
Member of the American Chemical Society
Member of the Royal Society of Chemistry
World Association of Theoretical and Computational Chemists (WATOC)
Founder, Chair-person and Member of the Medicinal and Biological Chemistry Division within the Institute of Chemistry of Ireland
Member of the Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland.
Spanish Society of Medicinal Chemistry