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Items: 1 to 20 of 57

1.

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives.

Trujillo C, Rozas I, Elguero J, Alkorta I, Sánchez-Sanz G.

Phys Chem Chem Phys. 2019 Nov 14;21(42):23645-23650. doi: 10.1039/c9cp03694f. Epub 2019 Oct 18.

PMID:
31625544
2.

Structure-activity relationships of new Organotin(IV) anticancer agents and their cytotoxicity profile on HL-60, MCF-7 and HeLa human cancer cell lines.

Ullah H, Previtali V, Mihigo HB, Twamley B, Rauf MK, Javed F, Waseem A, Baker RJ, Rozas I.

Eur J Med Chem. 2019 Nov 1;181:111544. doi: 10.1016/j.ejmech.2019.07.047. Epub 2019 Jul 16.

PMID:
31374420
3.

Planarity or Nonplanarity: Modulating Guanidine Derivatives as α2-Adrenoceptors Ligands.

Trujillo C, Flood A, Sánchez-Sanz G, Twamley B, Rozas I.

J Chem Inf Model. 2019 May 28;59(5):2479-2486. doi: 10.1021/acs.jcim.9b00140. Epub 2019 Mar 27.

PMID:
30879296
4.

Recent developments in compounds acting in the DNA minor groove.

Rahman A, O'Sullivan P, Rozas I.

Medchemcomm. 2018 Dec 12;10(1):26-40. doi: 10.1039/c8md00425k. eCollection 2019 Jan 1. Review.

5.

Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents.

Previtali V, Trujillo C, Amet R, Zisterer DM, Rozas I.

Medchemcomm. 2018 Mar 27;9(4):735-743. doi: 10.1039/c8md00089a. eCollection 2018 Apr 1.

6.

Study of Meldrum's Acid Cyclization Reactions.

Trujillo C, Goya P, Rozas I.

J Phys Chem A. 2018 Mar 8;122(9):2535-2541. doi: 10.1021/acs.jpca.7b11818. Epub 2018 Feb 27.

PMID:
29465244
7.

Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design.

Previtali V, Trujillo C, Boisson JC, Khartabil H, Hénon E, Rozas I.

Phys Chem Chem Phys. 2017 Nov 29;19(46):31177-31185. doi: 10.1039/c7cp05038k.

PMID:
29139502
8.

A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride.

Trujillo C, Rozas I, Botte A, Connon SJ.

Chem Commun (Camb). 2017 Aug 3;53(63):8874-8877. doi: 10.1039/c7cc04596d.

PMID:
28737812
9.

Thiophene/thiazole-benzene replacement on guanidine derivatives targeting α2-Adrenoceptors.

Flood A, Trujillo C, Sanchez-Sanz G, Kelly B, Muguruza C, Callado LF, Rozas I.

Eur J Med Chem. 2017 Sep 29;138:38-50. doi: 10.1016/j.ejmech.2017.06.008. Epub 2017 Jun 6.

PMID:
28644987
10.

Substituted conformationally restricted guanidine derivatives: Probing the α2-adrenoceptors' binding pocket.

McMullan M, García-Bea A, Miranda-Azpiazu P, Callado LF, Rozas I.

Eur J Med Chem. 2016 Nov 10;123:48-57. doi: 10.1016/j.ejmech.2016.07.011. Epub 2016 Jul 9.

PMID:
27474922
11.

Isouronium and N-hydroxyguanidinium derivatives as Cell growth inhibitors: A comparative study.

Kahvedžić-Seljubac A, Nathwani SM, Zisterer DM, Rozas I.

Eur J Med Chem. 2016 Jul 19;117:269-82. doi: 10.1016/j.ejmech.2016.03.047. Epub 2016 Mar 22.

PMID:
27108161
12.

A two-pronged attack on DNA: targeting guanine quadruplexes with nonplanar porphyrins and DNA-binding small molecules.

Rozas I, Senge MO.

Future Med Chem. 2016 Apr;8(6):609-12. doi: 10.4155/fmc-2016-0040. Epub 2016 Apr 8. No abstract available.

PMID:
27057958
13.

Probing a 3,4'-bis-guanidinium diaryl derivative as an allosteric inhibitor of the Ras pathway.

Diez-Cecilia E, Carson R, Kelly B, van Schaeybroeck S, Murray JT, Rozas I.

Bioorg Med Chem Lett. 2015 Oct 1;25(19):4287-92. doi: 10.1016/j.bmcl.2015.07.082. Epub 2015 Aug 18.

PMID:
26318998
14.

Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions.

Trujillo C, Rodriguez-Sanz AA, Rozas I.

Molecules. 2015 May 20;20(5):9214-28. doi: 10.3390/molecules20059214.

15.

Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene.

Sánchez-Sanz G, Trujillo C, Rozas I, Alkorta I.

Phys Chem Chem Phys. 2015 Jun 14;17(22):14961-71. doi: 10.1039/c5cp00876j.

PMID:
25981340
16.

Correction to α₂-Adrenoceptor Antagonists: Synthesis, Pharmacological Evaluation, and Molecular Modeling Investigation of Pyridinoguanidine, Pyridino-2-aminoimidazoline and Their Derivatives.

Kelly B, McMullan M, Muguruza C, Ortega JE, Meana JJ, Callado LF, Rozas I.

J Med Chem. 2015 Apr 23;58(8):3638. doi: 10.1021/acs.jmedchem.5b00525. Epub 2015 Apr 14. No abstract available.

PMID:
25868391
17.

α2-adrenoceptor antagonists: synthesis, pharmacological evaluation, and molecular modeling investigation of pyridinoguanidine, pyridino-2-aminoimidazoline and their derivatives.

Kelly B, McMullan M, Muguruza C, Ortega JE, Meana JJ, Callado LF, Rozas I.

J Med Chem. 2015 Jan 22;58(2):963-77. doi: 10.1021/jm501635e. Epub 2015 Jan 2. Erratum in: J Med Chem. 2015 Apr 23;58(8):3638.

PMID:
25490760
18.

Unexpected DNA affinity and sequence selectivity through core rigidity in guanidinium-based minor groove binders.

Nagle PS, McKeever C, Rodriguez F, Nguyen B, Wilson WD, Rozas I.

J Med Chem. 2014 Sep 25;57(18):7663-72. doi: 10.1021/jm5008006. Epub 2014 Sep 11.

PMID:
25158031
19.

Understanding the guanidine-like cationic moiety for optimal binding into the DNA minor groove.

O'Sullivan P, Rozas I.

ChemMedChem. 2014 Sep;9(9):2065-73. doi: 10.1002/cmdc.201402264. Epub 2014 Aug 1.

PMID:
25087855
20.

Guanidine complexes of platinum: a theoretical study.

Marin-Luna M, Sanchez-Sanz G, O'Sullivan P, Rozas I.

J Phys Chem A. 2014 Jul 24;118(29):5540-7. doi: 10.1021/jp504483x. Epub 2014 Jul 16.

PMID:
24988181

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