Publicaciones 2011-2020

@article{RN320,
title = {A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions},
author = { M. Martinez-Cifuentes and B. Weiss-Lopez and R. Araya-Maturana},
url = {/brokenurl#<Go to ISI>://WOS:000392140100052},
doi = {10.3390/molecules21121658},
issn = {1420-3049},
year = {2016},
date = {2016-01-01},
journal = {Molecules},
volume = {21},
number = {12},
abstract = {In this work, a computational study of a series of N-substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N-substituents include methyl and benzyl groups, while substituents on the aromatic rings cover electron-donor and electron-acceptor groups. Substitutions at the nitrogen atom do not significantly affect the geometry and frontier molecular orbitals (FMO) energies of these molecules. On the other hand, substituents on the aromatic rings modify the distribution of FMO. In addition, they influence the capability of these molecules to attach an additional electron, which was studied through adiabatic (AEA) and vertical electron affinities (VEA), as well as vertical detachment energy (VDE). To study electrophilic properties of these structures, local reactivity indices, such as Fukui (f(+)) and Parr (P+) functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of alpha,beta-unsaturated ketones towards nucleophilic attack. This study has potential implications for the design of curcumin analogues based on a 4-piperidone core with desired reactivity.},
keywords = {anion, anticancer, chemistry, computational curcumin, derivatives, in-vitro, indices, radical reactivity stability, targets},
pubstate = {published},
tppubtype = {article}
}

@article{RN19h,
title = {Esr, Electrochemical, Molecular Modeling and Biological Evaluation of 4-Substituted and 1,4-Disubstituted 7-Nitroquinoxalin-2-Ones as Potential Anti-Trypanosoma Cruzi Agents},
author = { B. Aguilera-Venegas and C. Olea-Azar and E. Norambuena and V.J. Aran and F. Mendizabal and M. Lapier and J.D. Maya and U. Kemmerling and R. Lopez-Munoz},
url = {/brokenurl#<Go to ISI>://WOS:000288046600012},
doi = {10.1016/j.saa.2010.12.017},
issn = {1386-1425},
year = {2011},
date = {2011-01-01},
journal = {Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy},
volume = {78},
number = {3},
pages = {1004-1012},
publisher = {2010 Elsevier B.V.},
abstract = {Electrochemical and ESR studies were carried out in this work with the aim of characterizing the reduction mechanisms of 4-substituted and 1,4-disubstituted 7-nitroquinoxalin-2-ones by means of cyclic voltammetry in DMSO as aprotic solvent. Two reduction mechanisms were found for these compounds: the first, for compounds bearing a labile hydrogen by following a self-protonation mechanism (ECE steps), and the second, for compounds without labile hydrogen, based on a purely electrochemical reduction mechanism (typical of nitroheterocycles). The electrochemical results were corroborated using ESR spectroscopy allowing us to propose the hyperfine splitting pattern of the nitro-radical, which was later corroborated by the ESR simulation spectra. All these compounds were assayed as growth inhibitors against Trypanosoma cruzi: first, on the non-proliferative (and infective) form of the parasite (trypomastigote stage), and then, the ones that displayed activity, were assayed on the non-infective form (epimastigote stage). Thus, we found four new compounds highly active against T. cruzi. Finally, molecular modeling studies suggest the inhibition of the trypanothione reductase like one of the possible mechanisms involved in the trypanocidal action.},
keywords = {anion, behavior binding-site, chagas chagas-disease, complexes, crystal-structure, disease, epimastigote, esr, glutathione-reductase, modeling, molecular nifurtimox, nitro nitroquinoxaline, radical-anion, reductase, superoxide trypanothione trypomastigote},
pubstate = {published},
tppubtype = {article}
}