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41.
Kevin E. Riley Jane S. Murray Jindřich Fanfrlík Jan Řezáč Ricardo J. Solá Monica C. Concha Felix M. Ramos Peter Politzer 《Journal of molecular modeling》2013,19(11):4651-4659
In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzene…acetone complexes (halo?=?chloro, bromo, and iodo). In this work, we have examined the origins of these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen σ-holes are modified. These studies have been carried out using density functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermolecular correlation energies and molecular electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and positive nature of a halogen’s σ-hole dramatically enhances the strength of the electrostatic component of the halogen bonding interaction. Not so obviously, halogens with larger, more positive σ-holes tend to exhibit weaker dispersion interactions, which is attributable to the lower local polarizabilities of the larger σ-holes. Figure
In this work we investigate the roles played by electrostatic and dispersion forces in stabilizing halogen bonding interactions. 相似文献
42.
Lilia Montoya Lourdes B. Celis Marisol Gallegos‐García Elías Razo‐Flores Ángel G. Alpuche‐Solís 《Engineering in Life Science》2013,13(3):302-311
Sulfate reduction is an appropriate approach for the treatment of effluents with sulfate and dissolved metals. In sulfate‐reducing reactors, acetate may largely contribute to the residual organic matter, because not all sulfate reducers are able to couple the oxidation of acetate to the reduction of sulfate, limiting the treatment efficiency. In this study, we investigated the diversity of a bacterial community in the biofilm of a laboratory scale down‐flow fluidized bed reactor, which was developed under sulfidogenic conditions at an influent pH between 4 and 6. The sequence analysis of the microbial community showed that the 16S rRNA gene sequence of almost 50% of the clones had a high similarity with Anaerolineaceae. At second place, 33% of the 16S rRNA phylotypes were affiliated with the sulfate‐reducing bacteria Desulfobacca acetoxidans and Desulfatirhabdium butyrativorans, suggesting that acetotrophic sulfate reduction was occurring in the system. The remaining bacterial phylotypes were related to fermenting bacteria found at the advanced stage of reactor operation. The results indicate that the acetotrophic sulfate‐reducing bacteria were able to remain within the biofilm, which is a significant result because few natural consortia harbor complete oxidizing sulfate‐reducers, improving the acetate removal via sulfate reduction in the reactor. 相似文献
43.
Maria Giné-Garriga Carme Martin-Borràs Anna Puig-Ribera Carlos Martín-Cantera Mercè Solà Antonio Cuesta-Vargas 《PloS one》2013,8(6)
Background
Effective promotion of exercise could result in substantial savings in healthcare cost expenses in terms of direct medical costs, such as the number of medical appointments. However, this is hampered by our limited knowledge of how to achieve sustained increases in physical activity.Objectives
To assess the effectiveness of a Primary Health Care (PHC) based physical activity program in reducing the total number of visits to the healthcare center among inactive patients, over a 15-month period.Research Design
Randomized controlled trial.Subjects
Three hundred and sixty-two (n = 362) inactive patients suffering from at least one chronic condition were included. One hundred and eighty-three patients (n = 183; mean (SD); 68.3 (8.8) years; 118 women) were randomly allocated to the physical activity program (IG). One hundred and seventy-nine patients (n = 179; 67.2 (9.1) years; 106 women) were allocated to the control group (CG). The IG went through a three-month standardized physical activity program led by physical activity specialists and linked to community resources.Measures
The total number of medical appointments to the PHC, during twelve months before and after the program, was registered. Self-reported health status (SF-12 version 2) was assessed at baseline (month 0), at the end of the intervention (month 3), and at 12 months follow-up after the end of the intervention (month 15).Results
The IG had a significantly reduced number of visits during the 12 months after the intervention: 14.8 (8.5). The CG remained about the same: 18.2 (11.1) (P = .002).Conclusions
Our findings indicate that a 3-month physical activity program linked to community resources is a short-duration, effective and sustainable intervention in inactive patients to decrease rates of PHC visits.Trial Registration
ClinicalTrials.gov NCT00714831相似文献44.
Andrés Solórzano Mónica Núñez-Flores Oscar Inostroza-Michael Cristián E. Hernández 《Palaeontology》2020,63(3):415-429
Species diversity patterns are governed by complex interactions among biotic and abiotic factors over time and space, but are essentially the result of the diversification dynamics (differential speciation and extinction rates) over the long-term evolutionary history of a clade. Previous studies have suggested that temporal variation in global temperature drove long-term diversity changes in Crocodylia, a monophyletic group of large ectothermic organisms. We use a large database of crocodylian fossil occurrences (192 spp.) and body mass estimations, under a taxic approach, to characterize the global diversification dynamics of crocodylians since the Cretaceous, and their correlation with multiple biotic and abiotic factors in a Bayesian framework. The diversification dynamic of crocodylians, which appears to have originated in the Turonian (c. 92.5 Ma), is characterized by several phases with high extinction and speciation rates within a predominantly low long-term mean rate. Our results reveal long-term diversification dynamics of Crocodylia to be a highly complex process driven by a combination of biotic and abiotic factors which influenced the speciation and extinction rates in dissimilar ways. Higher crocodylian extinction rates are related to low body mass disparity, indicating selective extinctions of taxa at both ends of the body mass spectrum. Speciation rate slowdowns are noted when the diversity of the clade is high and the warm temperate climatic belt is reduced. Our finding supports the idea that temporal variations of body mass disparity, self-diversity, and the warm climate belt size provided more direct mechanistic explanations for crocodylian diversification than do proxies of global temperature. 相似文献
45.
Hernández-Ledesma Ana Laura Rodríguez-Méndez Adriana Jheny Gallardo-Vidal Lilia Susana García-Gasca Teresa Alatorre-Cruz Julia María García-Solís Pablo López Reyes Julián Solís-Saínz Juan Carlos 《Molecular biology reports》2020,47(12):9667-9676
Molecular Biology Reports - Although cognitive impairment (CI) is classically associated with aging, it has been proposed that neurological pathologies may increase the risk to suffer CI. Despite... 相似文献
46.
47.
N. Belén Rumie Vittar María Julia Lamberti María Florencia Pansa Renzo E. Vera M. Exequiel RodriguezI. Sol Cogno Laura N. Milla SanabriaViviana A. Rivarola 《生物化学与生物物理学报:癌评论》2013
As with natural ecosystems, species within the tumor microenvironment are connected by pairwise interactions (e.g. mutualism, predation) leading to a strong interdependence of different populations on each other. In this review we have identified the ecological roles played by each non-neoplastic population (macrophages, endothelial cells, fibroblasts) and other abiotic components (oxygen, extracellular matrix) directly involved with neoplastic development. A way to alter an ecosystem is to affect other species within the environment that are supporting the growth and survival of the species of interest, here the tumor cells; thus, some features of ecological systems could be exploited for cancer therapy. We propose a well-known antitumor therapy called photodynamic therapy (PDT) as a novel modulator of ecological interactions. We refer to this as “ecological photodynamic therapy.” The main goal of this new strategy is the improvement of therapeutic efficiency through the disruption of ecological networks with the aim of destroying the tumor ecosystem. It is therefore necessary to identify those interactions from which tumor cells get benefit and those by which it is impaired, and then design multitargeted combined photodynamic regimes in order to orchestrate non-neoplastic populations against their neoplastic counterpart. Thus, conceiving the tumor as an ecological system opens avenues for novel approaches on treatment strategies. 相似文献
48.
Daniela M. Santos Maria M. M. Santos Rui Moreira Susana Solá Cecília M. P. Rodrigues 《Molecular neurobiology》2013,47(1):313-324
Naphthoquinones are bioactive compounds widespread in nature that impact on several cellular pathways, including cell proliferation and survival, by acting as prooxidants and electrophiles. We have previously described the role of the synthetic isoxazole condensed 1,4-naphthoquinone derivative 1a in preventing apoptosis induced by distinct stimuli in several cell models. In addition, apoptosis regulators and executioners may control neural stem cell (NSC) fate, without involving cell death per se. Here, we hypothesize that 1a might also play a role in NSC fate decision. We found that exposure to 1a shifts NSC differentiation potential from neurogenic to gliogenic lineage and involves the generation of reactive oxygen species, without increasing cell death. Modulation of caspases and calpains, using cysteine protease inhibitors, failed to mimic 1a effects. In addition, incubation with the naphthoquinone derivative resulted in upregulation and nuclear translocation of antioxidant responsive proteins, Nrf2 and Sirt1, which in turn may mediate 1a-directed shift in NSC differentiation. In fact, antioxidants halted the shift in NSC differentiation potential from neurogenic to gliogenic lineage, while strongly reducing reactive oxygen species generation and Nrf2 and Sirt1 nuclear translocation in NSC exposed to 1a. Collectively, these data support a new role for a specific naphthoquinone derivative in NSC fate decision and underline the importance of redox environment control. 相似文献
49.
Ye Sol Oh Jin Ha Park Sung Wook Han 《Journal of biomolecular structure & dynamics》2013,31(12):3035-3046
Meso-tetrakis(N-methyl pyridinium-4-yl)porphyrin (TMPyP) intercalates between the base-pairs of DNA at a low [TMPyP]/[DNA base] ratio in aqueous solutions and molecular crowding conditions, which is induced by the addition of Poly(ethylene glycol) (PEG). Studied DNA-binding drugs, including TMPyP, 9-aminoacridine, ethidium bromide, and DAPI (4′,6-diamidino-2-phenylindole) showed similar binding properties in the presence or absence of PEG molecules which is examined by circular and linear dichroism. According to the LDr (reduced linear dichroism) results of the binding drugs examined in this work, PEG molecules induced no significant change compared to their binding properties in aqueous buffering systems. These results suggest that the transition moments are not expected to be perturbed significantly by PEG molecules. In this study, the experimental conditions of PEG 8000 were maintained at 35% (v/v) of total reaction volume, which is equal to the optimal molar concentration (0.0536 M as final concentration for PEG 8000) to maintain suitable cell-like conditions. Therefore, there was no need to focus on the conformational changes of the DNA helical structure, such as forming irregular aggregate structures, induced by large quantities of molecular crowding media itself at this stage. 相似文献
50.
Capsule Timing of breeding influenced wing-length at fledging, and egg size may be an indicator of fledging weight and the amount of food received by chicks. Aims To investigate chick growth, temporal patterns of chick food provisioning and the importance of indices of parental condition or quality, egg size and hatching date, to predict nestling body mass and wing-length at fledging, and compare breeding and chick feeding characteristics between colonies in the northeast Atlantic. Methods A survey of Cory's Shearwater nests was carried out at Vila islet. A sample of 52 chicks, ringed and weighed at hatching, was selected to study chick growth and food provisioning. Results Hatching success (51%) was much lower than fledging success (87%). Both hatching date and egg size contributed to explain wing-length at fledging, but hatching date, which was negatively correlated with wing-length at fledging, had the most important contribution (22%). There was some indication that egg size may explain variation in fledging weight and the amount of food received by chicks. Food delivery and feeding frequency of chicks varied throughout the chick development stage and three phases were distinguished: (1) 0–29 days, the highest feeding frequency values and a linear increase in food delivery; (2) 30–69 days, an oscillation in food delivery and medium feeding frequencies; (3) 70–90+ days, a sharp decrease in both food delivery and feeding frequency. Conclusion Variation in food availability did not seem sufficient to override the overall importance of indices of parental quality in determining reproductive measures and chick provisioning. Breeding and feeding characteristics were similar between colonies in the northeast Atlantic, with variability in chick provisioning higher further south. 相似文献