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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 19 PhD students and 5 MSc, earned approximately 2,500,000 EUR in research income and published 168 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 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 the WATOC Theoretical Chemist conference to be held in Vancouver 2022. 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) and its adherence to the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) in 2022. Between 2019 and 2022 she has been an Editor of the journal Bioorganic and Medicinal Chemistry Letters (Elsevier).

Publications and Further Research Outputs

Peer-Reviewed Publications

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 Journal Article, 2023 DOI

Garcia M.R., Iribarren I., Rozas I., Trujillo C., Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses", Chemistry - A European Journal, 29, (21), 2023 Journal Article, 2023 DOI

Beirne D.F., Farkas B., Donati C., Gandin V., Rozas I., Velasco-Torrijos T., Montagner D., Novel design of dual-action Pt(iv) anticancer pro-drugs based on cisplatin and derivatives of the tyrosine kinase inhibitors imatinib and nilotinib, Dalton Transactions, 52, (39), 2023, p14110 - 14122, p14110-14122 Journal Article, 2023 DOI

Minneci M., Misevicius M., Rozas I., Green synthesis of nitroaryl thioureas: Towards an improved preparation of guanidinium DNA binders, Bioorganic and Medicinal Chemistry Letters, 90, 2023 Journal Article, 2023 DOI

Raj Chari, Isabel Rozas, Virus, Antivirals and Vaccines: Why Politics Matter, First, Berlin/Boston, DeGruyter, 2022, 144pp Book, 2022 URL URL

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 Journal Article, 2022 DOI

F. Prencipe, A. Alsibaee, Z. Khaddem, P. Norton, A.M. Towell, A.F.M. Ali, G. Reid, O.M. Fleury, T.J. Foster, J.A. Geoghegan, I. Rozas, M.P. Brennan, Allantodapsone is a pan-inhibitor of Staphylococcus aureus adhesion to fibrinogen, loricrin and cytokeratin 10, Microbiology Spectrum, 10, 2022, pe0117521- Journal Article, 2022

N. Stipanicev, K. Raabe, I. Rozas, Aiming to Improve Binding of Porphyrin Diphenyl Guanidinium Conjugates to Guanine-Quadruplexes: When Size Matters, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 75, 2022, p128954- Journal Article, 2022 DOI

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 Journal Article, 2022

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 Journal Article, 2022 TARA - Full Text DOI

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 Journal Article, 2021 DOI

Rahman A., Stipanicev N., Keogh A.P., Twamley B., Rozas I., Selective carbamate conversion of protected guanidines, Tetrahedron Letters, 74, 2021 Journal Article, 2021 DOI

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 Journal Article, 2020 DOI

N. A. Al-Hadhrami, A. Ladwig, A. Rahman, I. Rozas, J. P. M. G. Malthouse, P. Evans, Synthesis of 2-Guanidinyl Pyridines and their Trypsin Inhibition, Bioorganic and Medicinal Chemistry, 2020 Journal Article, 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 Journal Article, 2020 TARA - Full Text DOI

C. Trujillo, I. Rozas, J. Elguero, I. Alkorta, G. Sánchez-Sanz, Modulating Intramolecular Chalcogen Bonds in Aromatic (thio)(seleno)phene-Based derivatives, Physical Chemistry Chemical Physics, 21, 2019, p23645- Journal Article, 2019 DOI

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 Journal Article, 2019 DOI

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 Journal Article, 2019 DOI

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 Journal Article, 2019 DOI

Trujillo, C. and Flood, A. and Sánchez-Sanz, G. and Twamley, B. and Rozas, I., Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands, Journal of Chemical Information and Modeling, 59, (5), 2019, p2479-2486 Journal Article, 2019 DOI

R. Aggarwal, S. Sharma, M. Hooda, D. Sanz, R.M. Claramunt, B. Twamley, I. Rozas, Visible-light mediated regioselective approach towards synthesis of 7-aroyl-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines, Tetrahedron, 75, 2019, p130728- Journal Article, 2019

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 Journal Article, 2018 DOI

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 Journal Article, 2018 DOI

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 Patent, 2018 Other

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 Journal Article, 2017 TARA - Full Text DOI

Synthesis of guanidines and some of their biological applications in, editor(s)Philipp Selig , Topics in Heterocyclic Chemistry: Guanidines as Reagents and Catalysts, Switzerland, Springer, 2017, pp1 - 52, [J. W. Shaw, D. H. Grayson, I. Rozas] Book Chapter, 2017

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

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 Journal Article, 2017 TARA - Full Text DOI

Flood, A. and Trujillo, C. and Sanchez-Sanz, G. and Kelly, B. and Muguruza, C. and Callado, L.F. and Rozas, I., Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors, European Journal of Medicinal Chemistry, 138, 2017, p38-50 Journal Article, 2017 DOI

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 Journal Article, 2016

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 URL DOI

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 TARA - Full Text URL DOI

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 URL DOI

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

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

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 URL DOI

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 TARA - Full Text URL DOI

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

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 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

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 DOI URL

Aggarwal, R. Bansal, A. Rozas, I. Diez-Cecilia, E. Kaur, A. Mahajan, R. Sharma, J., P-Toluenesulfonic acid-catalyzed solvent-free synthesis and biological evaluation of new 1-(4 -6--dimethylpyrimidin-2--yl)-5-amino- 4H-3-arylpyrazole derivatives, Medicinal Chemistry Research, 23, (3), 2014, p1454 - 1464 Journal Article, 2014 DOI URL

Marin-Luna, M. Sanchez-Sanz, G. O'Sullivan, P. Rozas, I., Guanidine complexes of platinum: A theoretical study, Journal of Physical Chemistry A, 118, (29), 2014, p5540 - 5547 Journal Article, 2014 DOI URL

O'Donovan, D.H. Muguruza, C. Callado, L.F. Rozas, I., Guanidine-based -2-adrenoceptor ligands: Towards selective antagonist activity, European Journal of Medicinal Chemistry, 82, 2014, p242 - 254 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

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

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

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

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

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

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

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

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

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 DOI URL

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., 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

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

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

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

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 DOI TARA - Full Text

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

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

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

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

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 DOI TARA - Full Text

Rodriguez, F., Rozas, I., Ortega, J.E., Erdozain, A.M., Meana, J.J., Callado, L.F. , Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor ligands: searching for structure-activity relationships., Journal of Medicinal Chemistry , 52, (3), 2009, p601-609 Journal Article, 2009 URL DOI

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 TARA - Full Text DOI

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

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

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 DOI URL

F. Rodriguez, I. Rozas, J.E. Ortega, A. M. Erdozain, J.J. Meana, L.F. Callado, Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor antagonists, 2: exploring aliphatic linkers, J. Med. Chem, 51, (11), 2008, p3304-3312 Journal Article, 2008 DOI URL

Fleming, E.M., Quigley, C., Rozas, I., Connon, S.J. , Computational study-led organocatalyst design: A novel, highly active urea-based catalyst for addition reactions to epoxides , Journal of Organic Chemistry, 73, (3), 2008, p948-956 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 DOI URL

F. Rodriguez, I. Rozas, J.E. Ortega, J.J. Meana, L.F. Callado, Guanidine and 2-aminoimidazoline aromatic derivatives as á2-adrenoceptor antagonists, 1: towards new antidepressants with heteroatomic linkers, J. Med. Chem., 50, (18), 2007, p4516 - 4527 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 DOI URL

I. Rozas, On the nature of Hydrogen Bonds: an overview on computational studies and a word about patterns, Phys. Chem. Chem. Phys., 9, (22), 2007, p2782 - 2790 Journal Article, 2007 DOI URL

J. Corcoran, F. Rodriguez, I. Rozas, J.J. Meana, L.F. Callado, On the search of new I2-IBS aliphatic ligands: Bis-guanidino carbonyl derivatives, Bioorg. Med. Chem. Lett., 17, (21), 2007, p6009 - 6012 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 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

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 URL DOI

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 DOI URL

G.K. Kinsella, G.W. Watson, I. Rozas, Computational study of antagonist/alpha1A-adrenoceptor complexes: Observation of conformational variation on the formation of ligand/receptor complexes, J. Med. Chem., 49, (2), 2006, p501 - 510 Journal Article, 2006 DOI URL

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 URL 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

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

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 URL DOI URL

I. Rozas, I. Alkorta, J. Elguero, Modelling Protein-RNA Interactions: An Electron Density Study of the formamide and formic acid complexes with RNA bases, J. Phys. Chem. B, 108, (10), 2004, p3335 - 3341 Journal Article, 2004 URL DOI

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 DOI URL

Z. Kunakbaeva, R. Carrasco, I. Rozas, A theoretical model for the inhibition of cystein proteases: nucleophilic sulphur addition to Michael acceptors type compounds, Journal Molecular Structure - THEOCHEM, 626, (1-3), 2003, p209 - 216 Journal Article, 2003 URL DOI

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

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 URL DOI

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 URL DOI

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, Interaction of anions with perfluoro aromatic compounds, Journal of the American Chemical Society, 124, (29), 2002, p8593 - 8598 Journal Article, 2002 DOI URL URL

E. Espinosa, I. Alkorta, I Rozas, J. Elguero, About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions, Chemical Physics Letters, 336, (5-6), 2001, p457 - 461 Journal Article, 2001 URL DOI

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

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. 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 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

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 URL DOI

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 DOI URL

S.P. Singh, D. Kumar, H. Batra, R. Naithani, I. Rozas, J. Elguero, The reaction between hydrazines and beta-dicarbonyl compounds: proposal for a mechanism, Canadian Journal of Chemistry, 78, (8), 2000, p1109 - 1120 Journal Article, 2000 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

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

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, 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 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

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 URL DOI URL

S. Marone, I. Rozas, D.F. Weaver, Theoretical structural analyses of tricyclic neuroactive drugs: quantum pharmacologic descriptors for clustering anticonvulsant, antidepressant, and antipsychotic activities, Journal of Molecular Structure: THEOCHEM, 467, (1), 1999, p25 - 30 Journal Article, 1999 DOI URL

G.I. Iranzo, E.L. Moyano, I. Rozas, C. Dardonville, J. Elguero, An experimental (Flash Vacuum Pyrolisis) and theoretical study of the tautomerism of pyrazolinones at high temperatures, Journal of the Chemical Society Perkin Trans 2, 1999, p211 - 216 Journal Article, 1999 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, Charge transfer complexes between dihalogen compounds and electron donors, Journal of Physical Chemistry A, 102, (46), 1998, p9278 - 9285 Journal Article, 1998 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, 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. 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, Radicals as hydrogen bond acceptors, Ber. Bunsenges. Phys. Chem., 102, 1998, p429 - 435 Journal Article, 1998

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, 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 DOI URL

I. Alkorta, I. Rozas, J. Elguero, A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules, Journal of the Chemical Society Perkin Trans.2, 1998, p2671 - 2675 Journal Article, 1998 DOI URL

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

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

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, 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

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

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. 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

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

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

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 DOI URL

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

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

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 DOI URL

I. Rozas, M. Martín, Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition, Journal of Molecular Graphics and Modelling , 12, (4), 1994, p267 - 274 Journal Article, 1994

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 DOI URL

E. Alcalde, T. Roca, J. Redondo, B. Ros, J. L. Serrano, I. Rozas, Heterocyclic Betaines. 20. Unconventional Extended .pi.-Systems Containing Imidazolium (Pyridinium) and Benzimidazolate Subunits. Synthesis and Structural Aspects, Journal of Organic Chemistry, 59, (3), 1994, p644 - 648 Journal Article, 1994 URL DOI

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 DOI URL

I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban, Theoretical studies of aza analogues of platonic hydrocarbons. Part 3. Dodecahedrane and its azaderivatives, Journal of Molecular Structure - THEOCHEM, 228, (15), 1991, p47 - 60 Journal Article, 1991 DOI URL

I. Rozas, G.A. Arteca, P.G. Mezey, On the inhibition of alcohol dehydrogenase: shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives, International Journal of Quantum Chemistry: Quantum Biological Symposium, 40, (S18), 1991, p269 - 288 Journal Article, 1991 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

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

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 DOI URL

C. Corral, R. Donoso, J. Elguero, P. Goya, J. Lissavetzky, I. Rozas, Conformational analysis of thiophene analogs of propranolol, Journal od Molecular Structure, 238, (1), 1990, p245 - 251 Journal Article, 1990 URL DOI

I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban, Theoretical studies of aza analogues of platonic hydrocarbons. Part 2. Tetrahedrane and its azaderivatives, Journal of Molecular Structure: THEOCHEM, 208, (1-2), 1990, p63 - 77 Journal Article, 1990 DOI URL

J. Elguero, P. Goya, I. Rozas, O. Mó, J.L.G. de Paz, M. Yáñez, A molecular orbital study of the conformation (inversion and rotational barriers) and electronic properties of sulfamide, Can. J. Chem., 67, 1990, p2227 - 2236 Journal Article, 1990

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 DOI URL

P. Goya, J. Lissavetzky, I. Rozas, Synthesis of thieno[3,4-c] - thieno[3,2-c]- and thieno[2,3-c]-1,2,6-thiadiazinone 2,2-dioxides, Synthesis, 4, (4), 1989, p280 - 282 Journal Article, 1989 DOI URL

J. Elguero, P. Goya, I. Rozas, J. Catalán, J.L.G. de Paz, An ab initio comparative study of the electronic properties of sulfonamides and amides, Journal of Molecular Structure: THEOCHEM, 184, (1-2), 1989, p115 - 129 Journal Article, 1989 URL DOI

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 DOI URL

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

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. 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 DOI URL

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

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

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 DOI URL

Research Expertise

Description

Research forms the core of my work and I am considered an international leader in Medicinal Chemistry. My work is published in highly prestigious international journals and my expert opinion sought from several sources, attesting to my expertise in the area. More importantly, my transformational impact and leadership has been acknowledged with increasing citations (>455 in 2021). I have published 11 articles in the top-journal in my field (Journal of Medicinal Chemistry) and my citations clearly indicate a track-record of sustained achievement. Presently, my research is more productive than ever, with new ideas highlighting a continuing trajectory of research excellence and impact. This is reflected in recently obtaining major SFI funding to develop potential therapies for Covid-19. My aim is to find new therapies to cure diseases such as cancer, infections and neurological conditions. I am a dynamic researcher who combines experiment and computation, which makes my group unique. This multi-faceted nature of my research underlines my novel contributions. Current research includes: Computational Chemistry- Modelling drug-target interactions to evaluate in-silico new therapeutics; Computational study of weak interactions to understand biological activities or mechanisms of reaction. Experimental Medicinal Chemistry- synthesis and biochemical/pharmacological/biophysical evaluation of: Antagonists of alpha2-adrenoceptors as antidepressants/antipsychotics. This work has been mostly published in the top-journal in the field and rendered a patent application; Nucleic acids' ligands. We have prepared many derivatives targeting DNA as minor-groove binders (MGBs) with potential as anticancer, antimicrobial or antiparasitic agents. My expertise in the field of MGBs is internationally recognized. Now, we are developing fluorescent probes to bind guanine quadruplexes (GQs), that will enable to explore the GQs' role in human diseases (cancer, ALS); Protein kinases inhibitors. Different families of novel derivatives are being prepared as inhibitors of the kinases BRAF or JAK2 showing excellent results in treating a particular cancer, Multiple Myeloma; Anti-tuberculosis therapies. We are developing inhibitors of the enzyme InhA, which is key in the biosynthesis of the cellular wall of the tuberculosis pathogen. Our compounds are showing an anti-mycobacterial activity similar to that of current therapies. Recently, we have started exciting research involving the development of inhibitors of the TMPRSS2 protease that activates the protein spike of the SARS-CoV-2 virus (responsible of the COVID19 pandemic); by blocking this protease our potential antiviral agents will stop the entrance of the virus into lung cells. 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 64 high-ranking international peer-reviewed publications (168 publications in total, plus 2 submitted). The significance of my research can be judged by the journals where I publish (e.g. Medicinal Research Reviews, IF:12.944; Journal of Medicinal Chemistry, IF:7.446; Chemical Society Reviews, IF:54.56 or Journal of the American Chemical Society, IF:15.42) and by the recognition of the results presented. In terms of citations (WoS) while the average citation/article in Medicinal-Chemistry is 29.15, the average citation for each of my 169 publications is 40.36. All these indicators positively compare with international Full-Professors 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

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 Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland November 2022

Editor of the Elsevier journal "Bioorganic and Medicinal Chemistry Letters" 2019-2022

Member of the selection panel for the FWO (Belgium) 2017-2019

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

Member of the Irish panel for the ERA-Chemistry (EU calls) program 2009-2011

Member of the Molecular Medicine panel for the Health Research Board 2005-2008

External examiner in Organic/Medicinal Chemistry for the BSc-Chemistry & BSc-Pharmaceutical/Biomedical-Chemistry programs, School of Chemistry, NUI-Maynooth, Ireland 2009-2012

External examiner in Organic/Medicinal Chemistry for the Pharmacy degree and Chemistry modules of the Foundation-Year (Medicine & Physiotherapy degrees), Department of Pharmaceutical/Medicinal Chemistry, Royal College of Surgeons Ireland, Ireland 2012-2016

Project evaluator for funding agencies: National Science Foundation (USA), Association for International Cancer Research (UK), Wellcome Trust (UK). 2011-present

Reviewer for top-ranked international journals including: Journal of the American Chemical Society, Journal of Medicinal Chemistry, Journal of Physical Chemistry, ChemMedChem, Organic & Biomolecular Chemistry, European Journal of Medicinal Chemistry, New Journal of Chemistry, Physical Chemistry Chemical Physics. 2000-present

Awards and Honours

Fellow of 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

Founder, Chair-person and Member of the Medicinal and Biological Chemistry Division within the Institute of Chemistry of Ireland 2015 – present

Member of the Council of the European Federation of Medicinal Chemistry and Chemical Biology (EFMC) representing Ireland. 2022 – present

Spanish Society of Medicinal Chemistry 1987 – 2013