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81.
Alba Nin-Hill Nicolas Pierre Friedrich Mueller Carla Molteni Carme Rovira Mercedes Alfonso-Prieto 《International journal of molecular sciences》2021,22(21)
The optical control and investigation of neuronal activity can be achieved and carried out with photoswitchable ligands. Such compounds are designed in a modular fashion, combining a known ligand of the target protein and a photochromic group, as well as an additional electrophilic group for tethered ligands. Such a design strategy can be optimized by including structural data. In addition to experimental structures, computational methods (such as homology modeling, molecular docking, molecular dynamics and enhanced sampling techniques) can provide structural insights to guide photoswitch design and to understand the observed light-regulated effects. This review discusses the application of such structure-based computational methods to photoswitchable ligands targeting voltage- and ligand-gated ion channels. Structural mapping may help identify residues near the ligand binding pocket amenable for mutagenesis and covalent attachment. Modeling of the target protein in a complex with the photoswitchable ligand can shed light on the different activities of the two photoswitch isomers and the effect of site-directed mutations on photoswitch binding, as well as ion channel subtype selectivity. The examples presented here show how the integration of computational modeling with experimental data can greatly facilitate photoswitchable ligand design and optimization. Recent advances in structural biology, both experimental and computational, are expected to further strengthen this rational photopharmacology approach. 相似文献
82.
Carme Grau-Bov Carlos Gonzlez-Quilen Giulia Cantini Patrizia Nardini Beatriz Espina Daniele Bani Ximena Terra MTeresa Blay Esther Rodríguez-Gallego Michaela Luconi Anna Ardvol Montserrat Pinent 《International journal of molecular sciences》2022,23(7)
GLP1 produced in the upper part of the gut is released after food intake and acts by activating insulin secretion, but the role of GLP1 in the colon, where it is predominantly produced, remains unknown. Here we characterized the apical versus basolateral secretion of GLP1 and PYY and the paracrine mechanisms of action of these enterohormones in the human colon. We stimulated human colon tissue in different ex vivo models with meat peptone and we used immunofluorescence to study the presence of canonical and non-canonical receptors of GLP1. We found that PYY and GLP1 are secreted mainly at the gut lumen in unstimulated and stimulated conditions. We detected DPP4 activity and found that GLP1R and GCGR are widely expressed in the human colon epithelium. Unlike GLP1R, GCGR is not expressed in the lamina propria, but it is located in the crypts of Lieberkühn. We detected GLP1R expression in human colon cell culture models. We show that the apical secretion of PYY and GLP1 occurs in humans, and we provide evidence that GLP1 has a potential direct paracrine function through the expression of its receptors in the colon epithelium, opening new therapeutic perspectives in the use of enterohormones analogues in metabolic pathologies. 相似文献
83.
Carmen Almodvar-Pay Maria Guardiola-Ripoll Maria Giralt-Lpez Carme Gallego Pilar Salgado-Pineda Salvador Miret Raymond Salvador María J. Muoz Luisa Lzaro Amalia Guerrero-Pedraza Mara Parellada María I. Carrin Manuel J. Cuesta Teresa Maristany Salvador Sarr Lourdes Faans Luis F. Callado Brbara Arias Edith Pomarol-Clotet Mar Fatj-Vilas 《International journal of molecular sciences》2022,23(13)
Included in the neurotrophins family, the Neuritin 1 gene (NRN1) has emerged as an attractive candidate gene for schizophrenia (SZ) since it has been associated with the risk for the disorder and general cognitive performance. In this work, we aimed to further investigate the association of NRN1 with SZ by exploring its role on age at onset and its brain activity correlates. First, we developed two genetic association analyses using a family-based sample (80 early-onset (EO) trios (offspring onset ≤ 18 years) and 71 adult-onset (AO) trios) and an independent case–control sample (120 healthy subjects (HS), 87 EO and 138 AO patients). Second, we explored the effect of NRN1 on brain activity during a working memory task (N-back task; 39 HS, 39 EO and 39 AO; matched by age, sex and estimated IQ). Different haplotypes encompassing the same three Single Nucleotide Polymorphisms(SNPs, rs3763180–rs10484320–rs4960155) were associated with EO in the two samples (GCT, TCC and GTT). Besides, the GTT haplotype was associated with worse N-back task performance in EO and was linked to an inefficient dorsolateral prefrontal cortex activity in subjects with EO compared to HS. Our results show convergent evidence on the NRN1 association with EO both from genetic and neuroimaging approaches, highlighting the role of neurotrophins in the pathophysiology of SZ. 相似文献
84.
Marc Vendrell Aroa Soriano Vicent Casadó Dr. José Luis Díaz Dr. Rodolfo Lavilla Prof. Enric I. Canela Dr. Carme Lluís Dr. Rafael Franco Prof. Fernando Albericio Prof. Miriam Royo Dr. 《ChemMedChem》2009,4(9):1514-1522
Multiple‐specificity ligands are considered promising pharmacological tools that may show higher efficacy in the treatment of diseases for which the modulation of a single target is therapeutically inadequate. We prepared a set of novel ligands for D1 and D2 dopamine receptors by combining two indolo[2,3‐a]quinolizidine scaffolds with various tripeptide moieties. The binding and functional properties of these molecules were determined by radioligand binding studies in brain striatum membranes and by intracellular cAMP production assays in cells expressing different dopamine receptor subtypes. Some indoloquinolizidine–peptide hybrids, mainly with the trans configuration, showed dual agonist activity at both D1 and D2 dopamine receptors and may therefore be useful for testing the therapeutic potential of multivalent drugs on these targets. 相似文献
85.
The first part of the twentieth century saw the development of the digital computer and the field of computer science. In the present paper, we sketch our vision of that period and of the role that Alan Turing and some of his contemporary peers played in that development. 相似文献
86.
Antimicrobial activity of weak acids in liquid feed fermentations, and its effects on yeasts and lactic acid bacteria 总被引:1,自引:0,他引:1
BACKGROUND: The efficacy of weak organic acids in the control of yeasts in pig liquid feed was studied taking into account the effects on lactic acid bacteria (LAB) responsible for beneficial fermentation. RESULTS: The yeast population in pig liquid feed was taxonomically identified. Kazachstania exigua, Debaryomyces hansenii and Pichia deserticola dominated the fermentation in liquid feed and whey. Pichia deserticola was found in whey and foaming liquid feed and dominated the fermentation after incubation. The sensitivity of the isolates against weak acids was measured in culture medium as well as in fermented and non‐fermented liquid feed. Formic acid and potassium sorbate successfully reduced the growth of yeasts in all media without interfering with LAB development. Both of these organic acids showed an increased antifungal effect when used in liquid feed fermented by a Lactobacillus plantarum strain. CONCLUSION: The loss of energy, reduced palatability and other practical problems due to the high growth of yeasts in fermented liquid diets can be reduced by organic acids without affecting lactic acid fermentation. Copyright © 2011 Society of Chemical Industry 相似文献
87.
Self-calibration of a space robot 总被引:5,自引:0,他引:5
We present a neural-network method to recalibrate automatically a commercial robot after undergoing wear or damage, which works on top of the nominal inverse kinematics embedded in its controller. Our starting point has been the work of Ritter et al. (1989, 1992) on the use of extended self-organizing maps to learn the whole inverse kinematics mapping from scratch. Besides adapting their approach to learning only the deviations from the nominal kinematics, we have introduced several modifications to improve the cooperation between neurons. These modifications not only speed up learning by two orders of magnitude, but also produce some desirable side effects, like parameter stability. After extensive experimentation through simulation, the recalibration system has been installed in the REIS robot included in the space-station mock-up at Daimler-Benz Aerospace. Tests performed in this set-up have been constrained by the need to preserve robot integrity, but the results have been concordant with those predicted through simulation. 相似文献
88.
89.
Silvana V. Romero Cristina Reguant Albert Bordons & M. Carme Masqué 《International Journal of Food Science & Technology》2009,44(6):1206-1213
The production of ethyl carbamate (EC) and its precursor citrulline by two strains of Oenococcus oeni and one of Lactobacillus plantarum during malolactic fermentation (MLF) was studied in different conditions of pH, temperature, and ethanol and l -malic acid concentrations. The potential EC, defined as the concentration of EC after wine is heated at 80 °C for 48 h, was also investigated. The O. oeni strains were able to degrade arginine in the conditions studied and to excrete some citrulline. In these strains, the conditions that led to a slight increase in EC were a high ethanol concentration, low pH and a high l -malic acid concentration. However, the potential EC increased with higher pH. In the case of L. plantarum , arginine was not degraded and citrulline was not produced, although the potential EC was comparable with that of the O. oeni strains studied. 相似文献
90.
Sabrina Dallavalle Luce M. Mattio Roberto Artali Loana Musso Anna Avi Carme Fbrega Ramon Eritja Raimundo Gargallo Stefania Mazzini 《International journal of molecular sciences》2021,22(12)
Curaxins and especially the second-generation derivative curaxin CBL0137 have important antitumor activities in multiple cancers such as glioblastoma, melanoma and others. Although most of the authors suggest that their mechanism of action comes from the activation of p53 and inactivation of NF-kB by targeting FACT, there is evidence supporting the involvement of DNA binding in their antitumor activity. In this work, the DNA binding properties of curaxin CBL0137 with model quadruplex DNA oligomers were studied by 1H NMR, CD, fluorescence and molecular modeling. We provided molecular details of the interaction of curaxin with two G-quadruplex structures, the single repeat of human telomere d(TTAGGGT)4 and the c-myc promoter Pu22 sequence. We also performed 1H and 31P NMR experiments were also performed in order to investigate the interaction with duplex DNA models. Our data support the hypothesis that the interaction of curaxin with G-quadruplex may provide a novel insight into the DNA-binding properties of CBL0137, and it will be helpful for the design of novel selective DNA-targeting curaxin analogues. 相似文献