Publications

172.-  D. Beirne, B. Farkas, C. Donati, V. Gandin, I. Rozas, T. Velasco-Torrijos, D. Montagner. "Novel design of dual-action Pt(IV) anticancer pro-drugs based on cisplatin and derivatives of the Tyrosine Kinase Inhibitors imatinib and nilotinib". Dalton Trans., 14110-14122, 52 (2023). DOI: 10.1039/d3dt02030d.

 171.-  B. Farkaš, M. Minneci, M. Misevicius, I. Rozas. " A Tale of Two Proteases: MPro and TMPRSS2 as Targets forCOVID-19 Therapies". Pharmaceuticals, 834, 16 (2023). DOI: 10.3390/ph16060834.

170.-  M. Minneci, M. Misevicius, I. Rozas. "Green Synthesis of Nitroaryl Thioureas: Towards an Improved Preparation of Guanidinium DNA Binders". Bioorg. Med. Chem. Lett., 129346, 90 (2023). DOI: 10.1016/j.bmcl.2023.129346

169.-  M. R. Garcia, I. Iribarren, I. Rozas, C. Trujillo. "Simultaneous Hydrogen Bonds with Different Binding Modes: the Acceptor “Rules” but the Donor “Chooses”". Chem. Eur. J., e20223577, 29 (2023). DOI: 10.1002/chem.202203577.

168.-  N. Stipaničev, K. Raabe, I. Rozas. "Aiming to Improve Binding of Porphyrin Diphenyl Guanidinium Conjugates to Guanine-Quadruplexes: When Size Matters". Bioorg. Med. Chem. Lett., 128954, 75 (2022). DOI: 10.1016/j.bmcl.2022.128954.

167.-  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". Microbiol. Spectr., e0117521 (2022). DOI: 10.1128/spectrum.01175-21.

166.-  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 Med. Chem. Lett., 463, 13 (2022). DOI: 10.1021/acsmedchemlett.1c00633.

165.-  R. Amet, V. Previtali, H. B. Mihigo, E. Sheridan, S. Brophy, N. K. Hante, M. J. Santos-Martinez, P. J. Hayden, P. V. Browne, I. Rozas, A. M. McElligott, D. 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, 120236, 290 (2022). DOI: 10.1016/j.lfs.2021.120236

 163.-  R. Aggarwal, M. Hooda, N. Jain, D. Sanz, R.M. Claramunt,  B. Twamley, I. Rozas. "An Efficient, One-pot, Regioselective Synthesis of 2-Aryl/hetaryl-4-methyl-5-acylthiazoles under Solvent-free Conditions". J. Sulphur Chem., accepted (2021). DOI: 10.1080/17415993.2021.1975119

162.-  A. Rahman, N. Stipaničev, A. P. Keogh, B. Twamley, I. Rozas. "Selective carbamate conversion of protected guanidines". Tetrahedron Lett., 153160, 74 (2021). DOI: 10.1016/j.tetlet.2021.153160

161.-  M. McMullan, B. Kelly, H. B. Mihigo, A. P. Keogh, F. Rodriguez, I. Brocos-Mosquera, A. Garcia-Bea, P. Miranda-Azpiazu, L. F. Callado, I. Rozas. "Di-Aryl Guanidinium Derivatives: Towards Improved α2-Adrenergic Affinity and Antagonist Activity". Eur. J. Med. Chem., 112947, 209 (2021). DOI: 10.1016/j.ejmech.2020.112947. Open access.

160.- V. Previtali, H. B. Mihigo, R. Amet, A. M. McElligott, D. M. Zisterer, I. Rozas. "Exploring the Anti-Cancer Mechanism of Novel 3,4’-Substituted Diaryl Guanidinium Derivatives". Pharmaceuticals, 485, 13 (2020). DOI: 10.3390/ph13120485 . Open access.

159.- 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 5617, 68 (2020). DOI: 10.1039/D0OB01264E 

158.- 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 115612, 28 (2020). DOI:10.1016/j.bmc.2020.115612 

157.-  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, 130728 (2019). DOI:10.1016/j.tet.2019.130728

156.- C. Trujillo, I. Rozas, J. Elguero, I. Alkorta, G. Sánchez-Sanz. "Modulating Intramolecular Chalcogen Bonds in Aromatic (thio)(seleno)phene-Based derivatives".   Phys. Chem. Chem. Phys., 23645 (2019). DOI:10.1039/C9CP03694F

155.-  H. Ullah, V. Previtali, H. B. Mihigo, B. Twamley, M. K. Rauf, F. Javid, A. Waseem, R. J. Baker, I. Rozas. "Structure-Activity Relationships of New Organotin(IV) Anticancer Agents and their Cytotoxicity Profile on  HL-60, MCF-7 and HeLa Human Cancer Cell Lines"   Eur. J. Med. Chem., 111544, 181 (2019). DOI:10.1016/j.ejmech.2019.07.047

154.-  C. Trujillo, A. Flood, G Sanchez-Sanz, B. Twamley, I. Rozas. "Planarity or Non-Planarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands"         J. Chem. Inf. Model., 2479-2486, 59 (2019). DOI:10.1021/acs.jcim.9b00140

153.-  A. Rahman, P. O’Sullivan, I. Rozas. "Recent Developments in Compounds Acting in the DNA Minor Groove"      Med. Chem. Comm., 26-40, 10 (2019). DOI:10.1039/C8MD00425K

152.- K. Mahmood, W. Hashmi, H. Ismail, B. Mirza, B. Twamley, Z. Akhter, I. Rozas, R. J. Baker. "Synthesis, DNA binding and antibacterial activity of metal(II) complexes of a benzimidazole Schiff base"         Polyhedron, 326-334, 157 (2019). DOI:10.1016/j.poly.2018.10.020

151.-  V. Previtali, C. Trujillo, R. Amet, D.M. Zisterer, I. Rozas. "Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents"           MedChemComm, 735-743, 9 (2018). DOI:10.1039/C8MD00089A

150.-  C. Trujillo, P. Goya, I. Rozas. "Study of Meldrum's Acid Cyclization Reactions"             J. Phys. Chem. A,  2535-2541, 122  (2018). DOI:10.1021/acs.jpca.7b11818

149.-  V. Previtali, C.Trujillo, J.-C. Boisson, H. Khartabil, E. Henon, I. Rozas. "Development of the first model of a phosphorylated, ATP-Mg2+ - containing B-Raf Monomer by molecular dynamics simulations: a tool for structure-based design"            Phys. Chem. Chem. Phys., 31177-31185, 19 (2017). DOI:10.1039/C7CP05038K

148.-  C. Trujillo, A. Botte, I. Rozas, S. Connon. "A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride"           Chem. Comm. 8874-8877, 53 (2017). DOI: 10.1039/c7cc04596d

147.-  A. Flood, C. Trujillo, G. Sanchez-Sanz, B. Kelly, C. Mururuza, L.F. Callado, I. Rozas. "Thiophene/Thiazole-Benzene Replacement on Guanidine Derivatives Targeting α2-Adrenoceptors"              Eur. J. Med. Chem. 38-50, 138 (2017). DOI:10.1016/j.ejmech.2017.06.008

146.- J. W. Shaw, D. H. Grayson, I. Rozas. "Synthesis of guanidines and some of their biological applications", in Topics in Heterocyclic Chemistry: Guanidines as Reagents and Catalysts, Ed. Philipp Selig, Springer Berlin Heidelberg (ISBN 978-3-319-52725-3). 1-52, 50 (2017). DOI:10.1007/7081_2015_174.

145.- I. Rozas. "Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin"           Chem., 11-19, 2 (2017). DOI:10.1016/j.chempr.2016.12.012

144.-  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"  Chem. Select, 5990-5994, 1 (2016). DOI:10.1002/slct.201601201

143.-  C. Trujillo, V. Previtali, I. Rozas. "A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems"           Theor. Chem. Acc., 1-12, 135 (2016). DOI:10.1007/s00214-016-2012-8

142.-  M. McMullan, A. Garcia-Bea, P. Miranda-Azpiazu, L.F. Callado, I. Rozas. "Substituted conformationally restricted guanidine derivatives: probing the α2-adrenoceptors’ binding pocket"          Eur. J. Med. Chem., 48-57, 123 (2016). DOI:10.1016/j.ejmech.2016.07.011

141.-  A. Kahvedžić-Seljubac, S. M. Nathwani, D. M. Zisterer, I. Rozas. "Isouronium and N-Hydroxyguanidinium Derivatives as Cell Growth Inhibitors: a Comparative Study"          Eur. J. Med. Chem., 269-282, 117 (2016). DOI:10.1016/j.ejmech.2016.03.047

140.-  I. Rozas, M. O. Senge. "A two-pronged attack on DNA – targeting guanine quadruplexes with nonplanar porphyrins and DNA binding small-molecules"         Future Med. Chem., 609-612, 8 (2016). DOI:10.4155/fmc-2016-0040 

139.-  E. Diez-Cecilia, R. Carson, B. Kelly, S. van Schaeybroeck, J. T. Murray, I. Rozas. "Probing a 3,4'-Bis-Guanidinium Diaryl Derivative as an Allosteric Inhibitor of the Ras Pathway"         Bioorg. Med. Chem. Lett., 4287-4292, 25 (2015)

138.- J. W. Shaw, L. Barbance, D. H. Grayson, I. Rozas. "Using N-Substituted-2-amino-4,6-dimethoxypyrimidines in the Synthesis of Aliphatic Guanidines"           Tetrahedron Lett., 4990-4992, 56 (2015)

137.-  C. Trujillo, Ana A. Rodriguez-Sanz, I. Rozas. "Aromatic amino acids-guanidinium complexes through cation-π interactions" Molecules, 9214-9228, 20 (2015)

136.- G. Sanchez-Sanz, C. Trujillo, I. Rozas, I. Alkorta. "Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene"         PCCP, 14961-14971, 17 (2015)

135.- B. Kelly, M. McMullan, C. Muguruza, J. E. Ortega, J. J. Meana, L. F. Callado I. Rozas. "α2-Adrenoceptor antagonists: synthesis, pharmacological evaluation and molecular modelling investigation of pyridinyl guanidine/2-aminoimidazoline and their derivatives"    J. Med. Chem., 963–977, 58 (2015)

134.- P. S. Nagle, C. McKeever, F. Rodriguez, B. Nguyen, W. D. Wilson, I. Rozas. "Unexpected DNA affinity and sequence selectivity through core rigidity in guanidinium-based minor groove binders"  J. Med. Chem., 7663-7672, 57 (2014)

133.-  P. O’Sullivan, I. Rozas. "Understanding the guanidine-like cationic moiety for optimal binding into the DNA minor groove"          Chem. Med. Chem., 2065-2073, 9 (2014)

132.-  M. Marin-Luna, G. Sanchez-Sanz, P. O’Sullivan, I. Rozas. "Guanidine complexes of Platinum: a theoretical study"          J. Phys. Chem. A, 5540-5547, 118 (2014)

131.- D. H. O’Donovan, C. Muguruza, L. F. Callado, I. Rozas. "Guanidine-based α2-adrenoceptor ligands: Towards selective antagonist activity"          Eur. J. Med. Chem., 242-254, 82 (2014)

130.-  E. Diez-Cecilia, B. Kelly, C. Perez, D. M. Zisterer, D. K. Nevin, D. G. Lloyd, I. Rozas. "Guanidinium-based derivatives: searching for new kinase inhibitors"          Eur. J. Med. Chem., 427-441, 81 (2014)

129.-  J. W. Shaw, I. Rozas, D. H. Grayson. "Cleavage of N­-aryl-2-amino-4,6-dimethoxypyrimidines to yield aryl guanidines"           Eur. J. Org. Chem., 3565-3569 (2014)

128.-  R. Aggarwal, A. Bansal, I. Rozas, E. Diez-Cecilia, A. Kaur, R. Mahajan, J. Sharma. "p-Toluenesulfonic acid catalyzed solvent-free synthesis and biological evaluation of new 1-(4,6-dimethylpyrimidin-2-yl)-5-amino-4H-3-arylpyrazole derivatives"          Med. Chem. Res., 1454-1464, 23 (2014)

127.-  J. W. Shaw, I. Rozas, D. H. Grayson. "Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines"           Arkivoc, 161-174, ii (2014)

126.-  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., 350-357, 70 (2013)

125.-  F. Blanco, B. Kelly, G. Sanchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero, I. Rozas. "Non-covalent interactions: Complexes of guanidinium with DNA and RNA nucleobases"          J. Phys. Chem. B, 11608-11616, 11 (2013)

124.- G. Sanchez-Sanz, C. Trujillo, I. Rozas, J. Elguero. "A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C≡C-C fragment"          Tetrahedron, 7333-7344, 69 (2013)

123.-  D. H. O’Donovan, B. Kelly, E. Diez-Cecilia, M. Kitson, I. Rozas. "A structural study of N,N’-bis-aryl-acylguanidines"           New J. Chem., 2408-2418, 37 (2013)

122.- B. Kelly, I. Rozas. "Copper chloride promoted transformation of amines to guanidines, asymmetrical N,N’-disubstituted guanidines and 2-aminoimidazolines"          Tetrahedron Lett., 3982-3984, 54 (2013)

120.- C. McKeever, M. Kaiser, I. Rozas. "Aminoalkyl derivatives of guanidine di-aromatic minor groove binders with antiprotozoal activity"          J. Med. Chem., 700-711, 56 (2013)

119.-  A. Kahvedžić, S. M. Nathwani, D. Zisterer, I. Rozas. "Aromatic bis-hydroxyguanidinium derivatives: synthesis, biophysical and biochemical evaluations"  J. Med. Chem., 451-459, 56 (2013)

118.- C. Muguruza, F. Rodriguez, I. Rozas, J.J. Meana, L. Uriguen, L.F. Callado. "Antidepressant-like properties of three new alpha2-adrenoceptor antagonists"        Neuropharmacology, 13-19, 65 (2013)

117.- K. Geoghegan, P. Evans, I. Rozas, I. Alkorta. "Regioselectivity in the intramolecular Heck reaction of a series of cyclic sulfonamides: an experimental and computational study"           Chem. Eur. J., 13379-13387, 18 (2012)

116.-  B. Kelly, G. Sanchez-Sanz, F. Blanco, I. Rozas. "Cation-pi vs. pi-pi interactions: complexes of 2-pyridinylguanidinium derivatives and aromatic systems"          Comp. Theor. Chem., 64-73, 998 (2012)

115.-  D.H. O’Donovan, I. Rozas. "New methods for the preparation of aryl 2-iminoimidazolidines"        Tetrahedron Lett., 4532-4535, 53 (2012)

114.- P.S. Nagle, F. Rodriguez, B. Nguyen, W.D. Wilson, I. Rozas. "High DNA affinity of a series of amide linked aromatic dications"          J. Med. Chem., 4397-4406, 55 (2012)

113.-  C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas. "Computational study of the proton affinity and basicity of structurally diverse α1-adrenoceptor ligands"          J. Phys. Org. Chem., 351-360, 25 (2012)

112.-  P.S. Nagle,  A. Kahvedžić, T. McCabe, I. Rozas. "On the protonated state of mono- and bis-(amidine-like) diaromatic derivatives: X-ray and UV studies"          Struct. Chem., 315-323, 23 (2012)

111.- B. Kelly, D.H. O’Donovan, J. O’Brien, F. Blanco, I. Rozas. "Pyridin-2-yl Guanidine Derivatives: Conformational Control induced by Intramolecular Hydrogen Bonding Interactions"          J. Org. Chem., 9216-9227, 76 (2011)

110.-  E. Diez-Cecilia, B. Kelly, I. Rozas. "One-step double reduction of aryl nitro and carbonyl groups using hydrazine"           Tetrahedron Lett., 6702-6704, 52 (2011)

109.-  F. Blanco, B. Kelly, I. Alkorta, I. Rozas, J. Elguero. "Cation-p interactions: complexes of guanidinium and simple aromatic systems"          Chem. Phys. Lett., 129-134, 511 (2011)

108.-  D.H. O’Donovan, I. Rozas. "A concise synthesis of asymmetrical N,N’-di-substituted guanidines"           Tetrahedron Lett., 4117-4119, 52 (2011)

107.-  A. Cordeiro, J. Shaw, J. O’Brien, F. Blanco, I. Rozas. "Synthesis of 6-nitro-1,2,3,4-tetrahydroquinoline: an experimental and theoretical study of regioselective nitration"          Eur. J. Org. Chem., 1504-1513 (2011)

106.-  S. Lopez, R. S. McElhinney, G. P. Margison, T. B. H. McMurry, I. Rozas. "Towards more specific O6-Methylguanine-DNA methyltransferase (MGMT) inactivators"          Bioorg. Med. Chem., 1658-1665, 19 (2011)

105.-  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., 674-683, 13 (2011)

104.- P.S. Nagle, F. Rodriguez, S.J. Quinn, D.H. O’Donovan, J.M. Kelly, B. Nguyen, W.D. Wilson, I. Rozas. "Understanding the DNA binding of novel non–symmetrical guanidinium/2–aminoimidazolinium derivatives"          Org. Biomol. Chem., 5558-5567, 8 (2010)

103.-  F. Blanco, I. Rozas, I. Alkorta, J. Elguero. "Chiral recognition in self-complexes of diketopiperazine derivatives"          J. Phys. Org, Chem., 1155-1172, 23 (2010)

102.- P.S. Nagle, F. Rodriguez, A. Kahvedžić, S. Quinn, I. Rozas. "Asymmetrical di–aromatic guanidinium/2–aminoimidazolinium derivatives: synthesis and DNA affinity"          J. Med. Chem., 7113-7121, 52 (2009)

101.-  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 Lett., 6022-6024, 50 (2009)

100.-  I. Rozas. "Improving antidepressant drugs: update on recently patented compounds"          Expert Opin. Ther. Patents, 827-845, 19 (2009)

99.-    D. H. O’Donovan, F. Blanco, I. Rozas, I. Alkorta, J. Elguero. "Chiral recognition in bicyclic guanidines"          Collect. Czech. Chem. Commun., 299-312, 74 (2009)

98.-    F. Rodriguez, I. Rozas, A. M. Erdozain, J.J. Meana, L.F. Callado. "Guanidine and 2-aminoimidazoline aromatic derivatives as potential antidepressants, 3: α2-adrenoceptor agonism vs antagonism. Structure Activity Relation"          J. Med. Chem., 601-609, 52 (2009)

97.-    I. Rozas, I. Alkorta, J. Elguero. "Hydrogen bonds and Coulombic interactions: a theoretical study"       Struct. Chem., 923-933, 19 (2008)

96.-    A. Goonan, A. Kahvedžić, F. Rodriguez, P. Nagle, T. McCabe, I. Rozas, A.M. Erdozain, J.J. Meana, L.F. Callado. "Novel synthesis and pharmacological evaluation as α2-adrenoceptor ligands of O-phenylisouronium salts"          Bioorg. Med. Chem., 8210-8217, 16 (2008)

95.-    F. Rodriguez, I. Rozas, J.E. Ortega, A. M. Erdozain,  J.J. Meana, L.F. Callado. "Guanidine and 2-aminoimidazoline aromatic derivatives as α2-adrenoceptor antagonists, 2: exploring aliphatic linkers"          J. Med. Chem., 3304-3312, 51 (2008)

94.-    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., 909-923, 51 (2008)

93.-    E. M. Fleming, C. Quigley, I. Rozas, S. J. Connon. "Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides"          J. Org. Chem., 948-956, 73 (2008)

92.-    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, 6009-6012, 17 (2007)

91.-    F. Rodriguez, I. Rozas, J.E. Ortega, J.J. Meana, L.F. Callado. "Guanidine and 2-aminoimidazoline aromatic derivatives as α2-adrenoceptor antagonists, 1: towards new antidepressants with heteroatomic linkers"          J. Med. Chem., 4516-4527, 50 (2007)

90.-    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. Chem.  Acc., 533-539, 118 (2007)

89.-    I. Rozas. "On the nature of Hydrogen Bonds: an overview on computational studies and a word about patterns"           Phys. Chem. Chem. Phys., 2782-2790, 9 (2007)

88.-    G. K. Kinsella, F. Rodriguez, G. W. Watson, I. Rozas. "Computational approach to the basicity of a series of α1 adrenoceptor ligands in aqueous solution" Bioorg. Med. Chem., 2850-2855, 15 (2007)

87.-    I. Rozas, I. Alkorta, J. Elguero. "Stereoisomer discrimination in complexes of halogen substituted difuranes and Li or Na cations" J. Phys. Chem. A, 13310-13316, 110 (2006)

86.-    S. L. Rawe, D. Doyle, V. Zaric, I. Rozas, K. McMahon, M. Tosin, H. Müller-Bunz, E. P. Murphy, K. M. O’Boyle, P. V. Murphy. "N-Glycosyl-thiophene-2-carboxamides: synthesis, structure and effects on the growth of diverse cell types" Carbohydrate Res., 1370-1390, 341 (2006)

85.-    G. K. Kinsella, G. W. Watson, I. Rozas. "Computational study of antagonist/α1A-adrenoceptor complexes: Observation of conformational variation on the formation of ligand/receptor complexes"          J. Med. Chem., 501-510, 49 (2006) 

84.-    G. K. Kinsella, G. W. Watson, I. Rozas. "Theoretical proton affinities of α1 adrenoceptor ligands"          Bioorg. Med. Chem., 1580-1587, 14 (2006) 

83.-    I. Rozas, P.E. Kruger. "Theoretical study of the interaction between the Guanidinium cation and Chloride and Sulphate anions"          J. Chem. Theory Comput., 1055-1062, 1 (2005)

82.-    G.K. Kinsella, I. Rozas, G.W. Watson. "Comparative molecular dynamics simulations of uncomplexed, ‘agonists-bound’ and antagonist-bound’ α1A adrenoceptor models"          Biochem. Biophys. Res. Commun., 737-741, 333 (2005)

81.-    G.K. Kinsella, I. Rozas, G.W. Watson. "Modelling the interaction of catecholamines with the α1A adrenoceptor- towards a ligand-induced receptor structure"          J. Comp-Aided Mol. Des., 357-367, 19 (2005)

80.-    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., 366-371, 3 (2005)

79.-    G.K. Kinsella, I. Rozas, G.W. Watson. "Computational development of an α1A adrenoceptor model in a membrane mimic"          Biochem. Biophys. Res. Commun., 916-921, 324 (2004)

78.-    C. Dardonville, I. Rozas. "Imidazoline Binding Sites and their ligands: an overview of the different chemical structures"                    Med. Res. Rev., 639-661, 24 (2004)

77.-    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., 700-707, 28 (2004

76.-    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, 3335-3341, 108 (2004)

75.-    Z. Kunakbaeva, R. Carrasco, I. Rozas. "A theoretical model for the inhibition of cystein proteases: nucleophilic sulphur addition to Michael acceptors type compounds" J. Mol. Struct. (Theochem), 209-216, 626 (2003)

74.-    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"          Bioorg. & Med. Chem, 1283-1291, 11 (2003

73.-              M. Peters, I. Rozas, I. Alkorta, J. Elguero. "DNA triplexes: A theoretical study of their Hydrogen Bonds"          J. Phys. Chem. B, 323-330, 107 (2003)

72.-              I. Alkorta, I Rozas, J. Elguero. "Interaction of anions with perfluoro aromatic compounds"          J. Am. Chem. Soc., 8593-8598, 124 (2002)

71.-    C. Dardonville, I. Rozas, J.J. Meana, L.F. Callado.  "I2-imidazoline binding site affinity of a different class of ligands"          Bioorg. & Med. Chem., 1525-1533, 10 (2002)

70.-              I. Alkorta, I Rozas, J. Elguero. "A theoretical study of the Si-H group as potential hydrogen bond donor"          Int. J. Quantum Chem., 122-129, 86 (2002) 

69.-    P. Prieto, A. De la Hoz,  I. Alkorta, I Rozas, J. Elguero. "Strained p-systems as hydrogen bond acceptors: The case of benzyne"          Chem. Phys. Lett., 325-330, 350 (2001)

68.-    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?"          J. Phys. Chem. A., 10462-10467, 105 (2001)

67.-    I. Alkorta, I. Rozas, M.L. Jimeno, J. Elguero. "An experimental and theoretical study of the interaction of C6F6 with electron donors"          Struct. Chem., 459-464, 12 (2001)

66.-    I. Alkorta, I. Rozas, O. Mó, M. Yáñez, J. Elguero. "Hydrogen bond vs. proton transfer between neutral molecules in the gas phase"        J. Phys. Chem. A., 7481-7485, 105 (2001)

65.-    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, 6043-6049 (2001)

64.-    E. Espinosa, I. Alkorta, I Rozas, J. Elguero  . "About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions"          Chem. Phys. Lett., 457-461, 336 (2001) 

63.-    I. Alkorta, I Rozas, J. Elguero. "Molecular complexes between silicon derivatives and electron rich groups"          J. Phys. Chem. A., 743-749, 105 (2001) 

62.-    I. Alkorta, I Rozas, J. Elguero. "Transition metals as hydrogen bond acceptors: a theoretical study"          J. Mol. Struct. (Theochem), 139-150, 537 (2001)

61.-    I. Rozas, I. Alkorta, J. Elguero. "The behaviour of ylides containing N, O, and C atoms, as hydrogen bond acceptors"          J. Am. Chem. Soc., 11154-11161, 122 (2000) 

60.-    S.P. Singh, D. Kumar, H. Batra, R. Naithani, I. Rozas, J. Elguero. "The reaction between hydrazines and b-dicarbonyl compounds: proposal for a mechanism"          Can. J. Chem., 1109-1120, 78 (2000)

59.-    C. Dardonville, P. Goya, I. Rozas, A. Alsasua, I. Martin, M.J. Borrego. "New aromatic iminoimidazolidine derivatives as a1-adrenoceptor antagonists: a novel synthetic approach and pharmacological activity"          Bioorg. & Med. Chem 1567-1577, 8 (2000)

58.-    I. Alkorta, I. Rozas, J. Elguero. "Effects of fluorine substitution on hydrogen bond interactions"         J. Fluorine Chem. 233-238, 101 (2000)

57.-    I. Alkorta, L. Barrios, I. Rozas, J. Elguero. "Comparison of models to correlate electron density at the bond critical point and bond distance"          J. Mol. Struct. (Theochem), 131-137, 496 (2000)

56.-    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"          J. Phys. Chem. A, 8861-8869, 103 (1999)

55.-    I. Alkorta, I. Rozas, J. Elguero. "How strong are the bonds between the methane radical cation and the nobel gases?"         Chem. Phys. Lett., 281-291, 311 (1999)

54.-    C. Dardonville, I. Rozas, I. Alkorta. "Similarity studies on guanidinium, imidazolinium and imidazolium cations: towards new Bradykinin antagonists"          J. Molec. Graph. & Modelling, 150-156, 16 (1999)

53.-    S. Marone, I. Rozas, D.F. Weaver.  "Theoretical structural analyses of tricyclic neuroactive drugs: quantum pharmacologic descriptors for clustering anticonvulsant, antidepressant, and antipsychotic activities"          J. Mol. Struct. (Theochem), 25-30, 467 (1999)

52.-    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"          J. Chem. Soc. Perkin 2, 211-216 (1999)

51.-    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 J. Chem., 1421-1430, 22 (1998)

50.-    I. Alkorta, I. Rozas, J. Elguero. "A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules"          J. Chem. Soc. Perkin 2, 2671-2675 (1998)

49.-    I. Rozas, I. Alkorta, J. Elguero. "Bifurcated hydrogen bonds: three-centered interactions"          J. Phys. Chem. A, 9925-9932, 102 (1998)

48.-    I. Alkorta, I. Rozas, J. Elguero. "Charge transfer complexes between dihalogen compounds and electron donors"          J. Phys. Chem. A, 9278-9285, 102 (1998)                          

47.-              I. Alkorta, N. Campillo, I. Rozas, J. Elguero. "Ring strain and hydrogen bond acidity"          J. Org. Chem., 7759-7763, 63 (1998)

46.-    I. Alkorta, I. Rozas, J. Elguero. "The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes"          J. Mol. Struct. (Theochem), 227-232, 452 (1998)

45.-    I. Alkorta, I. Rozas, J. Elguero. "Bond length-electron density relationships: from covalent bonds to hydrogen bond interactions"          Struct. Chem., 243-247, 9 (1998)

44.-    I. Alkorta, I. Rozas, J. Elguero. "Isocyanides as hydrogen bond acceptors"         Theor. Chem. Acc., 116-123, 99 (1998)

43.-    I. Alkorta, I. Rozas, J. Elguero. "Radicals as hydrogen bond acceptors"          Ber. Bunsenges. Phys. Chem., 429-435, 102 (1998)

42.-    I. Alkorta, I. Rozas, J. Elguero. "Non-conventional hydrogen bonds"          Chem. Soc. Rev., 163-170, 27 (1998)

41.-    I. Rozas, I. Alkorta, J. Elguero. "Unusual hydrogen bonds: H…pi interactions"          J. Phys. Chem. A, 9457-9463, 101 (1997)

40.-    I. Rozas, I. Alkorta, J. Elguero. "Field effects on dihydrogen bonded systems"          Chem. Phys. Lett., 423-428, 275 (1997)

39.-    I. Alkorta, I. Rozas, J. Elguero. "An attractive interaction between the pi-cloud of C6F6 and electron donor atoms"          J. Org. Chem., 4687-4691, 62 (1997)

38.-    I. Rozas, I. Alkorta, J. Elguero. "Inverse hydrogen-bonded complexes"          J. Phys. Chem. A, 4236-4244, 101 (1997)

37.-    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., 949-954, 5 (1997)

36.-    J. Elguero, I. Rozas. "Analgésicos no convencionales: antagonistas de la bradiquinina"          An. Real Acad. Farm., 173 - 190, 63 (1997)

35.-    I. Rozas. "Atomic charges derived from different methods. A comparative study applied to SO2 heterocycles"          Int. J. Quantum Chem., 477-487, 62 (1997)

34.-    R.M. Claramunt, S. Trofimenko, I. Rozas, J. Elguero. "Azapentalenes. XLIV. 1H and 13C NMR study of mesoionic pyrazolo[1,2-a]pyrazoles"          Spectroscopy, 113-123, 13 (1996/1997)

33.-    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"          J. Molec. Struct., 205-213, 382 (1996)

32.-    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 , 872-878, 36 (1996)

31.-    I. Rozas, D.F. Weaver. "Ab initio calculations of the methylsulfonate and phenylsulfonate anions"          J. Chem. Soc. Perkin Trans. 2, 461-465 (1996)

30.-    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"          Eur. J. Med. Chem., 287-301, 30 (1995)

29.-    I. Rozas, Q. Du, G. Arteca. "Interrelation between electrostatic and lipophilicity potentials on molecular surfaces"          J. Molec. Graph., 98-108, 13 (1995)

28.-    I. Rozas, M. Martín. "Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition"          J. Molec. Graph., 267-274, 12 (1994)

27.-    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"          Chem. Phys. Lett., 45-52, 219 (1994)

26.-    A. Echevarría, M. Martín, C. Pérez, I. Rozas. "Synthesis of 4-alkylpyrazoles as inhibitors of alcohol dehydrogenase"          Arch. Pharm., 303-305, 327 (1994)

25.-    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 b-turn dipeptide mimetic"         J. Chem. Soc. Chem. Commun., 613-614 (1994)

24.-    O. Mó, M. Yáñez, I. Rozas, J. Elguero. "Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide dimers. An ab initio molecular orbital study"          J. Chem. Phys., 2871-2877, 100 (1994)

23.-    E. Alcalde, T. Roca, J. Redondo, B. Ros, J. L. Serrano, I. Rozas. "Heterocyclic betaines 20. Unconventional extended p-systems containing imidazolium (pyridinium) and benzimidazolate subunits. Synthesis and structural aspects"          J. Org. Chem., 644-648, 59 (1994)

22.-    A. Echevarría, J. Elguero, M.L. Jimeno, M. Martín, I. Rozas. "Unexpected formation of tetrahydropyrazolo[3,4-b]pyridines during the deamination of 3,5-diamino-4-alkylpyrazoles"          Gazz. Chim. Ital., 529-530, 123 (1993)

21.-    I. Rozas, G.A. Arteca. "Modelling the effect of Zn(II) on the hydrogen transfer in inhibition processes"          Can. J. Chem., 2296-2305, 70 (1992)

20.-    I. Rozas. "Comparative study of aromaticity in 5-membered rings containing S, SO, and SO2 groups"          J. Phys. Org. Chem., 74-79, 5 (1992)

19.-    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"          Int. J. Quantum Chem.: Quant. Biol. Symp., 269-288, 18 (1991)

18.-    I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban. "Theoretical studies of aza analogues of platonic hydrocarbons. Part 3. Dodecahedrane and its azaderivatives"          J. Mol. Struct. (Theochem), 47-60, 228 (1990)

17.-    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, 197-202, 31 (1990)

16.-    I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban. "Theoretical studies of aza analogues of platonic hydrocarbons. Part 2. Tetrahedrane and its azaderivatives"          J. Mol. Struct. (Theochem), 63-77, 208 (1990)

15.-    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"          Eur. J. Biochemistry, 47-53, 188 (1990)

14.-    C. Corral, R. Donoso, J. Elguero, P. Goya, J. Lissavetzky, I. Rozas. "Conformational analysis of thiophene analogs of propranolol"          J.  Mol. Struct., 245-251, 238 (1990)

13.-    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"          J. Phys. Org. Chem., 470-476, 3 (1990). DOI: 10.1002/poc.610030709

12.-    I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban. "Theoretical studies of aza analogues of platonic hydrocarbons. Part 1. Cubane and its azaderivatives"          J. Mol. Struct. (Theochem), 67-75, 206 (1990)

11.-    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., 2227-2236, 67 (1989). DOI: 10.1139/v89-347

10.-    J. Elguero, P. Goya, A. Martínez, I. Rozas. "On the tautomerism of 2-phenacyl-4-pyrimidones and related compounds"          Chem. Ber., 919-924, 122 (1989)

9.-     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, 280-282 (1989)

8.-     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"          J. Mol. Struct. (Theochem), 115-129, 184 (1989)

7.-     J. Elguero, P. Goya, A. Martínez, I. Rozas. "Síntesis orgánica simulada: aplicación a la síntesis de pirazoles"          Anales de Quim., 285-289, 84C (1988)

6.-     J. Catalán, J.L.G. de Paz, J. Elguero, I. Rozas. "Ab Initio calculations of amidosulfurous acid, H2N-SO2H"         J. Mol. Struct. (Theochem), 335-342, 41 (1988)

5.-     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., 33-40, 6 (1988)

4.-     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., 531-533, 21 (1986)

3.-     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., 444-450, 24 (1986)

2.-     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., 777-781, 317 (1984)

1.-     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, 471-472, 22 (1984)