Browsing by Author "ROZAS, ISABEL"
Now showing items 1-19 of 19
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Asymmetrical Diaromatic Guanidinium/2-Aminoimidazolinium Derivatives: Synthesis and DNA Affinity
ROZAS, ISABEL (2009)In this paper we report the synthesis of three families of new amidine?based aromatic derivatives as potential DNA minor groove binding agents for the treatment of cancer. The preparation of mono?guanidine, mono?2?aminoimidazoline ... -
Cation-π interactions: complexes of Guanidinium and simple aromatic systems
ROZAS, ISABEL (2011)We have theoretically studied, in gas phase and using PCM-water solvation, the complexes established by the biologically relevant guanidinium cation and simple aromatic systems (benzene, naphthalene and pyridine). In gas ... -
A concise synthesis of asymmetrical N,N'-disubstituted guanidines
O'DONOVAN, DANIEL; ROZAS, ISABEL (2011)We present a new and concise method for the preparation of asymmetrical N,N?-disubstituted guanidines starting from thiourea via the reaction of N-Boc-protected N?-alkyl/aryl substituted thioureas with an amine in the ... -
Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: A tool for structure-based design
ROZAS, ISABEL; Previtali, Viola; Trujillo, Cristina; Boisson, Jean-Charles; Khartabil, Hassan; Hénon, Eric (2017)A model of phosphorylated and ATP-containing B-Raf protein kinase is needed as a tool for the structure-based design of new allosteric inhibitors, since no crystal structure of such a system has been resolved. Here, we ... -
A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride
ROZAS, ISABEL; CONNON, STEPHEN; Trujillo, Cristina; Botte, Astrid (2017)The first DFT study of the cycloaddition of benzaldehyde with homophthalic anhydride under the influence of a bifunctional organocatalyst is reported. The catalyst first binds and then deprotonates the anhydride, leading ... -
Efficient synthesis of 6-nitro-1,2,3,4-tetrahydroquinoline: an experimental and theoretical study of regioselective nitration
ROZAS, ISABEL (2011)A revision of the literature on the nitration of tetrahydroquinolines yielded a number of inconsistencies. Thus, we have carried out a thorough study on the nitration of tetrahydroquinoline and some of its N-protected ... -
Improving antidepressant drugs: update on recently patented compounds
ROZAS, ISABEL (2009)Background: According to the World Health Organization, depression is a common condition that affects about 121 million people worldwide. Although the pathophysiological origin of this condition is still unknown, most of ... -
Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene
ROZAS, ISABEL (2015)An exhaustive and systematic study of the structural and electronic properties of cyclooctatetraene (COT) upon substitution of hydrogen atoms by fluoro and cyano groups has been carried out in order to analyse the influence ... -
Modelling the interaction of catecholamines with the alpha1A Adrenoceptor- towards a ligand-induced receptor structure
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2005)Adrenoceptors are members of the important G protein coupled receptor family for which the detailed mechanism of activation remains unclear. In this study, we have combined docking and molecular dynamics simulations to ... -
One-step double reduction of aryl nitro and carbonyl groups using hydrazine
ROZAS, ISABEL; DIEZ CECILIA, ELENA; KELLY, BRENDAN (2011)Single-step reduction of aryl nitro and carbonyl groups to the corresponding synthetically useful alkyl-anilines occurs with excellent yields by treatment with hydrazine and a base in a solvent-free reaction. The method ... -
Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions.
ROZAS, ISABEL (2011)The synthesis and conformational analysis of a series of pyridin-2-yl guanidine derivatives using NMR, X-ray crystallography and B3LYP/6-31+G** theoretical studies are reported. A remarkable difference was observed in ... -
Syntheses of 2-amino-4,6-dichloro-5-nitropyrimidine and 2-amino-4,5,6-trichloropyrimidine: an unusual aromatic substitution
ROZAS, ISABEL (2009)2-Amino-4,6-dichloro-5-nitropyrimidine is an intermediate required for the preparation of nitropyrimidines as inactivators of the DNA repairing protein MGMT. When attempting its synthesis 2-amino-4,5,6-trichloropyrimidine ... -
Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines
ROZAS, ISABEL; GRAYSON, DAVID (2014)Considering the biological and chemical relevance of guanidine containing derivatives, we have devised a novel and efficient two-step synthesis of 2-arylamino-1,4,5,6-tetrahydropyrimidines. We have found that the coupling ... -
Theoretical proton affinities of alpha1 adrenoceptor ligands
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2006)A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the ?1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were ... -
A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule
ROZAS, ISABEL (2011)A theoretical study of the complexes (dimers and trimers) formed between nitrogen trifluoride (NF 3 ) and the ambidentate electron donor/acceptor systems HF, FCl, HCN, and HNC has been carried out using DFT ... -
Towards more specific O6-Methylguanine-DNA methyltransferase (MGMT) inactivators
CORDEIRO MACHADO, ALESSANDRA; MC MURRY, THOMAS; ROZAS, ISABEL (2011)Searching for a novel family of inactivators of the human DNA repair protein O6?methylguanine?DNA methyltransferase (MGMT) which is known to bind to the DNA minor groove, we have computationally modelled and synthesised ... -
A two-pronged attack on DNA: Targeting guanine quadruplexes with nonplanar porphyrins and DNA-binding small molecules
ROZAS, ISABEL; SENGE, MATHIAS (2016)Cancer therapy requires the identification and selective targeting of cancer‐specific effectors. DNA is considered to be a chemotherapeutic target for cancer because of its involvement in cellular proliferation. In ... -
Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin
ROZAS, ISABEL (2017) -
Understanding the DNA binding of novel non-symmetrical guanidinium/2-aminoimidazolinium derivatives.
KHAN, AMIR; ROZAS, ISABEL; O'DONOVAN, DANIEL HILLEBRAND; NAGLE, PADRAIC; KELLY, JOHN (2010)Biophysical studies have been carried out on a family of asymmetric guanidinium-based diaromatic derivatives to assess their potential as DNA minor groove binding agents. To experimentally assess the binding of these ...