Publicaciones 2011-2020

@article{RN286,
title = {Secondary Metabolites in Ramalina Terebrata Detected by Uhplc/Esi/Ms/Ms and Identification of Parietin as Tau Protein Inhibitor},
author = { A. Cornejo and F. Salgado and J. Caballero and R. Vargas and M. Simirgiotis and C. Areche},
url = {/brokenurl#<Go to ISI>://WOS:000382337900115},
doi = {10.3390/ijms17081303},
issn = {1422-0067},
year = {2016},
date = {2016-01-01},
journal = {International Journal of Molecular Sciences},
volume = {17},
number = {8},
abstract = {Liquid chromatography coupled with mass spectrometry is an outstanding methodology for fast analysis of phenolic compounds in biological samples. Twenty two compounds were quickly and accurately identified in the methanolic extract of the Antarctic lichen Ramalina terebrata for the first time using ultra high pressure liquid chromatography coupled with photodiode array detector and high resolution mass spectrometry (UHPLC-PDA-Q/Orbitrap/MS/MS). In addition, the extract and the four compounds isolated from this species were tested for the inhibitory activity of tau protein aggregation, which is a protein involved in Alzheimer's disease (AD). All compounds showed null activity with the exception of parietin, which it was able to inhibit aggregation process of tau in a concentration range between 3 mu g/mL (10 mu M) to 28 mu g/mL (100 mu M). In addition, we show how parietin interact with tau (306)VQIVYK(311) hexapeptide inside of the microtubule binding domain (4R) with the help of molecular docking experiments. Finally, the constituents present in the methanolic extract could possibly contribute to the established anti-aggregation activity for this extract and this in-depth analysis of the chemical composition of R. terebrata could guide further research into its medicinal properties and potential uses.},
keywords = {alzheimer's alzheimers-disease, biological disease, docking, evaluation, fibril filaments, formation helical lichen lichens, liquid-chromatography, mass-spectrometry, molecular paired parietin, phenolic-compounds, protein, ramalina, tau uhplc-q/orbitrap/ms/ms, uhplc/ms, xanthoria-parietina},
pubstate = {published},
tppubtype = {article}
}

@article{RN168,
title = {A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines},
author = { J.S. Gomez-Jeria and A. Robles-Navarro},
url = {/brokenurl#<Go to ISI>://WOS:000413298700185},
issn = {0975-8585},
year = {2015},
date = {2015-01-01},
journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences},
volume = {6},
number = {3},
pages = {1358-1373},
abstract = {We analyzed the relationships between the electronic structure and cloned rat 5-HT2C receptor binding affinity for a large group of N-Benzylphenethylamines. The electronic structure of the molecules was obtained at the B3LYP/6-31G(d,p) level with full geometry optimization. Three statistically significant equations were obtained. From them the requirements for a high affinity were inferred. The partial interaction pharmacophores, containing information for the synthesis of new molecular systems with enhanced affinity, are proposed.},
keywords = {binding chemical dft, docking, indices local n-benzylphenethylamines, qsar, reactivity reactivity, receptor receptor, serotonin},
pubstate = {published},
tppubtype = {article}
}

@article{RN234,
title = {Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone},
author = { A. San-Martin and V. Donoso and S. Leiva and M. Bacho and S. Nunez and M. Gutierrez and J. Rovirosa and N. Bailon-Moscoso and S.C. Camacho and O.M. Aviles and M.E. Cazar},
url = {/brokenurl#<Go to ISI>://WOS:000355570800010},
doi = {10.2174/1568026615666150427125033},
issn = {1568-0266},
year = {2015},
date = {2015-01-01},
journal = {Current Topics in Medicinal Chemistry},
volume = {15},
number = {17},
pages = {1743-1749},
abstract = {Phytochemical investigation of Azorella madreporica led to the isolation of four known compounds and an unknown chalcone. The structure of the new compound was identified by spectroscopy, including two-dimensional NMR techniques and comparison with published spectral data. The antioxidant activity of chalcone (compound 1) was measured using the 1,2-diphenyl-2-picryl-hydrazyl (DPPH) free radical scavenging assay, and the bioactivity was evaluated against five bacteria (Mycobacterium smegmatis ATCC 14468, clinical isolates of Staphylococcus aureus, Klebsiella granulomatis, Morganella morganii and Escherichia coli) and four cancer cell lines. Docking studies with the tested cancer related proteins revealed nearby values of energy between doxorubicin and compound 1. Besides, protein-ligand interactions correlate with these energy values.},
keywords = {antibacterial, antimicrobial antitumoral, azorella azorella-madreporica, biological chalcone, compacta diterpenes, diterpenoids, docking, evaluation, flavonoids, madreporica, mulinane, potential yareta},
pubstate = {published},
tppubtype = {article}
}

@article{RN196,
title = {Molecular Characterization and in Silico Analysis of the Pheromone-Binding Protein of the European Grapevine Moth Lobesia Botrana (Denis & Schiffermuller) (Lepidoptera, Tortricidae)},
author = { A. Mutis and R. Palma and H. Venthur and P. Iturriaga-Vasquez and M. Faundez-Parraguez and R. Mella-Herrera and D. Kontodimas and C. Lobos and A. Quiroz},
url = {/brokenurl#<Go to ISI>://WOS:000335640500010},
doi = {10.1007/s13744-014-0212-2},
issn = {1519-566x},
year = {2014},
date = {2014-01-01},
journal = {Neotropical Entomology},
volume = {43},
number = {3},
pages = {266-275},
abstract = {The European grapevine moth Lobesia botrana (Denis & Schiffermuller) is an economically important insect in Europe. The species invaded vineyards in Chile, Argentina, and California during 2008-2010 causing severe problems. A major component of the sex pheromone, (E,Z)-7,9-dodecadienyl acetate (E7,Z9-12:Ac), is used in a mating disruption technique when grapevine moth populations are low or to monitor pest numbers. It is thought that these sexual pheromones are blends of volatiles that typically are specific to a species and are transported in the insect antenna by pheromone-binding proteins (PBPs) across the sensillar lymph to the olfactory receptors. Currently, an increasing number of Lepidopteran PBPs are being identified and cloned. However, there are no studies of the olfactory system and of proteins involved in the olfactory perception of L. botrana at the molecular level. In the present study, we report, for the first time, the sequence of a PBP from L. botrana (LbotPBP), which was determined using reverse transcription technology. Homology modeling was used to generate the three-dimensional protein structure. The model suggests that PBP consists of six alpha-helices as follows: Lys2-Met23 (alpha 1), Thr28-Phe36 (alpha 2), Arg46-Leu59 (alpha 3), His70-Asn80 (alpha 4), Glu84-Asn100 (alpha 5), and Cys108-Lys125 (alpha 6), held together by three disulfide bridges, Cys19-Cys54, Cys50-Cys108, and Cys97-Cys117. Docking simulations based on this model suggested that Trp114 is a keywords residue in the recognition of acetate pheromones, such as E7,Z9-12:Ac. In silico results in this study are consistent with previous findings in which E7,Z9-12:Ac acts as the most active compound in behavioral and electroantennographic assays.},
keywords = {alignment, anopheles-gambiae, antheraea-polyphemus, binding bombyx-mori, chemical crystal-structure, docking, ecology, ligand lymantria-dispar, modeling, molecular multiple nmr pheromone-binding protein, release, sequence sex-pheromone, site, structure, z)-7},
pubstate = {published},
tppubtype = {article}
}

@article{RN128,
title = {Design, Synthesis, Binding and Docking-Based 3d-Qsar Studies of 2-Pyridylbenzimidazoles-a New Family of High Affinity Cb1 Cannabinoid Ligands},
author = { J.A. Mella-Raipan and C.F. Lagos and G. Recabarren-Gajardo and C. Espinosa-Bustos and J. Romero-Parra and H. Pessoa-Mahana and P. Iturriaga-Vasquez and C.D. Pessoa-Mahana},
url = {/brokenurl#<Go to ISI>://WOS:000318020100024},
doi = {10.3390/molecules18043972},
issn = {1420-3049},
year = {2013},
date = {2013-01-01},
journal = {Molecules},
volume = {18},
number = {4},
pages = {3972-4001},
abstract = {A series of novel 2-pyridylbenzimidazole derivatives was rationally designed and synthesized based on our previous studies on benzimidazole 14, a CB1 agonist used as a template for optimization. In the present series, 21 compounds displayed high affinities with K-i values in the nanomolar range. JM-39 (compound 39) was the most active of the series (K-iCB1 = 0.53 nM), while compounds 31 and 44 exhibited similar affinities to WIN 55212-2. CoMFA analysis was performed based on the biological data obtained and resulted in a statistically significant CoMFA model with high predictive value (q(2) = 0.710, r(2) = 0.998, r(pred)(2) = 0.823).},
keywords = {agonists, analogs, analysis, binding, cannabinoid, cb1 comfa derivatives, docking, molecular-field pharmacology, protease receptor, series, system},
pubstate = {published},
tppubtype = {article}
}

@article{RN131,
title = {Synthesis, Docking and Pharmacological Evaluation of Novel Homo- and Hetero-Bis 3-Piperazinylpropylindole Derivatives at Sert and 5-Ht1a Receptor},
author = { H. Pessoa-Mahana and C. Gonz\'{a}lez-Lira and A. Fierro and G. Zapata-Torres and C.D. Pessoa-Mahana and J. Ortiz-Severin and P. Iturriaga-Vasquez and M. Reyes-Parada and P. Silva-Matus and C. Saitz-Barria and R. Araya-Maturana},
url = {/brokenurl#<Go to ISI>://WOS:000327766200007},
doi = {10.1016/j.bmc.2013.10.036},
issn = {0968-0896},
year = {2013},
date = {2013-01-01},
journal = {Bioorganic & Medicinal Chemistry},
volume = {21},
number = {24},
pages = {7604-7611},
publisher = {2013 Elsevier Ltd.},
abstract = {A series of 3-(3-(4-(3-(1H-indol-3-yl)propyl)piperazin-1-yl)propyl)-1H-indole derivatives (3a-d and 5a-f) as homo-and hetero-bis-ligands, were synthesized and evaluated for in vitro affinity at the serotonin transporter (SERT) and the 5-HT1A receptor. Compounds 5b and 5f showed nanomolar affinities for both targets. The experimental data were rationalized according to results obtained from docking experiments. These findings are in agreement with our proposal that bis-indole derivatives can bind both targets, and might serve as leads in the quest of ligands endowed with a dual mechanism of action.},
keywords = {analogs antagonists, antidepressant automated bacterial bivalent derivatives, docking, drugs, homolog, ligands, neurotransmitter piperazinylpropylindole receptor, reuptake, serotonin transporter, transporters},
pubstate = {published},
tppubtype = {article}
}