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Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis

物理化学学报 2018年第6期34卷 692-698页

作者： orozco-valencia ulises GáZQUEZ José L. VELA Alberto Departamento de Quimica Centro de Investigacion y de Estudios Avanzados Av. Instituto Politecnico Nacional 2508 Colonia San Pedro Zacatenco Ciudad de Mexico 07360 Mexico. Departamento de Quimica Universidad Autonoma Metropolitana-Iztapalapa

A global and local charge transfer partitioning model,based on the cornerstone theory developed by Robert G.Parr and Robert G.Pearson,which introduces two charge transfer channels(one for accepting electrons(electrophilic) and another for donating(nucleophilic)),is applied to the reaction of a set of indoles with 4,6-dinitrobenzofuroxan.The global analysis indicates that the prevalent electron transfer mechanism in the reaction is a nucleophilic one on the indoles,i.e.,the indoles under consideration transfer electrons to 4,6-dinitrobenzofuroxan.Evaluating the reactivity descriptorswith exchange-correlation functionals including exact exchange(global hybrids) yields slightly better correlations than those obtained with generalized gradient-approximated functionals;however,the trends are preserved.Comparing the trend obtained with the number of electrons donated by the indoles,and predicted by the partitioning model,with that observed experimentally based on the measured rate constants,we propose that the number of electrons transferred through this channel can be used as a nucleophilicity scale to order the reactivity of indoles towards 4,6-dinitrobenzofuroxan.This approach to obtain reactivity scales has the advantage of depending on the intrinsic properties of the two reacting species;therefore,it opens the possibility that the same group of molecules may show different reactivity trends depending on the species with which they are reacting.The local model allows systematic incorporation of the reactive atoms based on the their decreasing condensed Fukui functions,and the correlations obtained by increasing the number of reactive atoms participating in the local analysis of the transferred nucleophilic charge improve,reaching an optimal correlation,which in the present case indicates keeping three atoms from the indoles and two from 4,6-dinitrobenzofuroxan.The atoms selected by this procedure provide valuable information about the local reactivity of the indoles.We further show that this information about the m

关键词： Chemical reactivity Conceptual DFT Charge transfer Nucleophilicity Indoles Transition state prediction

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Efficiency and effectiveness of systems for the treatment of domestic wastewater based on subsurface flow constructed wetlands in Jarabacoa, Dominican Republic

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Water Science and Engineering 2024年第2期17卷 118-128页

作者： Yvelisse Pérez Enmanuel Vargas Daniel Garcia-Cortes William Hernandez Humberto Checo ulises Jauregui-Haza Area de Ciencias Basicas y Ambientales Instituto Tecnologico de Santo Domingo(INTEC)Avenida de Los Proceres 49Los Jardines del NorteSanto Domingo 10602Dominican Republic Ministry of Environment and Natural Resources Calle Cayetano Germosen esq.Ave.LuperonEl PedregalSanto Domingo 11107Dominican Republic Plan Yaque Calle Estela Geraldino 14 AltosJarabacoa 41000Dominican Republic Institute of Technologies and Applied Sciences University of HavanaHavana 10400Cuba

Constructed wetlands(CwW)are well known nature-based systems for water treatment.This study evaluated the efficiency and effectiveness of seven domestic wastewater treatment systems based on horizontal flow CWs in Jarabacoa,the Dominican Republic.The results showed that the CWs were efficient in reducing the degree of contamination of wastewater to levels below the Dominican wastewater discharge standards for parameters such as the 5-day biochemical oxygen demand(BOD5)and chemical oxygen demand,but not for the removal of phosphorus and fecal coliforms.In addition,a horizontal flow subsurface wetland in the peri-urban area El Dorado was evaluated in terms of the performance of wastewater treatment in tropical climatic conditions.The concentrations of heavy metals,such as zinc,copper,chromium,and iron,were found to decrease in the effluent of the wetland,and the concentrations for nickel and manganese tended to increase.The levels of heavy metals in the effluent were lower than the limit values of the Dominican wastewater discharge standards.The construction cost of these facilities was around 200 USD per population equivalent,similar to the cost in other countries in the same region.This study suggested some solutions to the improved performance of CWs:selection of a microbial flora that guarantees the reduction of nitrates and nitrites to molecular nitrogen,use of endemic plants that bioaccumulate heavy metals,combination of constructed wetlands with filtration on activated carbon,and inclusion of water purification processes that allow to evaluate the reuse of treated water.

关键词： Domestic wastewater Constructed wetland BOD COD Pathogens Heavy metals

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Hypothalamic circuits and aging:keeping the circadian clock updated

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Neural Regeneration Research 2024年第9期19卷 1919-1928页

作者： Rosa Vázquez-Lizarraga Lucia Mendoza-Viveros Carolina Cid-Castro Sareni Ruiz-Montoya Erick Carreño-Vázquez Ricardo orozco-Solis Instituto Nacional de Medicina Genómica(INMEGEN) México CityMéxico Centro de Investigacíon sobre el Envejecimiento Centro de Investigacíon y de Estudios Avanzados(CIE-CINVESTAV)México CityMéxico Instituto de Investigaciones Biomédicas Universidad Nacional Autónoma de México UNAMMéxico CityMéxico

Over the past century,age-related diseases,such as cancer,type-2 diabetes,obesity,and mental illness,have shown a significant increase,negatively impacting overall quality of life.Studies on aged animal models have unveiled a progressive discoordination at multiple regulatory levels,including transcriptional,translational,and post-translational processes,resulting from cellular stress and circadian derangements.The circadian clock emerges as a key regulator,sustaining physiological homeostasis and promoting healthy aging through timely molecular coordination of pivotal cellular processes,such as stem-cell function,cellular stress responses,and inter-tissue communication,which become disrupted during aging.Given the crucial role of hypothalamic circuits in regulating organismal physiology,metabolic control,sleep homeostasis,and circadian rhythms,and their dependence on these processes,strategies aimed at enhancing hypothalamic and circadian function,including pharmacological and non-pharmacological approaches,offer systemic benefits for healthy aging.Intranasal brain-directed drug administration represents a promising avenue for effectively targeting specific brain regions,like the hypothalamus,while reducing side effects associated with systemic drug delivery,thereby presenting new therapeutic possibilities for diverse age-related conditions.

关键词： aging astrocytes cellular stress responses circadian clock hypothalamus intranasal drug administration metabolic control nutrient sensor SIRT1 sleep homeostasis

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Predicting grain size-dependent superplastic properties in friction stir processed ZK30 magnesium alloy with machine learning methods

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Journal of Magnesium and Alloys 2024年第5期12卷 1931-1943页

作者： Farid Bahari-Sambran Fernando Carre?o C.M.Cepeda-Jiménez Alberto orozco-Caballero Physical Metallurgy Department CENIM-CSIC Department of Mechanical Engineering Chemistry and Industrial Design Polytechnic University of Madrid

The aim of this work is to predict, for the first time, the high temperature flow stress dependency with the grain size and the underlaid deformation mechanism using two machine learning models, random forest（RF） and artificial neural network（ANN）. With that purpose, a ZK30 magnesium alloy was friction stir processed（FSP） using three different severe conditions to obtain fine grain microstructures（with average grain sizes between 2 and 3 μm） prone to extensive superplastic response. The three friction stir processed samples clearly deformed by grain boundary sliding（GBS） deformation mechanism at high temperatures. The maximum elongations to failure, well over 400% at high strain rate of 10-2s-1, were reached at 400 ℃ in the material with coarsest grain size of 2.8 μm, and at 300 ℃ for the finest grain size of 2 μm. Nevertheless, the superplastic response decreased at 350 ℃ and 400 ℃ due to thermal instabilities and grain coarsening, which makes it difficult to assess the operative deformation mechanism at such temperatures. This work highlights that the machine learning models considered, especially the ANN model with higher accuracy in predicting flow stress values, allow determining adequately the superplastic creep behavior including other possible grain size scenarios.

关键词： Machine learning Artificial intelligence Magnesium alloys Superplasticity Friction stir processing Grain coarsening

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Differential Expression of Genes Related to Fruit Development and Capsaicinoids Synthesis in Habanero Pepper Plants Grown in Contrasting Soil Types

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Phyton-International Journal of Experimental Botany 2024年第2期93卷 151-183页

作者： Eduardo Burgos-valencia Federico García-Laynes Ileana Echevarría-Machado Fatima Medina-Lara Miriam Monforte-González JoséNarváez-Zapata Manuel Martínez-Estévez Unidad de Bioquímica y Biología Molecular de Plantas Centro de Investigación Científica de YucatánCalle 43#130Chuburnáde HidalgoMéridaYucatán97205México Instituto Politécnico Nacional-Centro de Biotecnología Genómica Blvd Del Maestro esq.Elias PiñaReynosaTamaulipas88710México

Habanero pepper(Capsicum chinense Jacq.)is a crop of economic relevance in the Peninsula of Yucatan.Its fruits have a high level of capsaicinoids compared to peppers grown in other regions of the world,which gives them industrial importance.Soil is an important factor that affects pepper development,nutritional quality,and capsaicinoid content.However,the effect of soil type on fruit development and capsaicinoid metabolism has been little understood.This work aimed to compare the effect of soils with contrasting characteristics,black soil(BS)and red soil(RS),on the expression of genes related to the development of fruits,and capsaicinoid synthesis using a transcriptomic analysis of the habanero pepper fruits.Plants growing in RS had bigger fruits and higher expression of genes related to floral development,fruit abscission,and softening which suggests that RS stimulates fruit development from early stages until maturation stages.Fruits from plants growing in BS had enrichment in metabolic pathways related to growth,sugars,and photosynthesis.Besides,these fruits had higher capsaicinoid accumulation at 25 days post-anthesis,and higher expression of genes related to the branched-chain amino acids metabolism(ketol-acid reductisomerase KARI),pentose phosphate pathway and production of NADPH(glucose-6-phosphate-1-dehydrogenase G6PDH),and proteasome and vesicular traffic in cells(26S proteasome regulatory subunit T4 RPT4),which suggest that BS is better in the early stimulation of pathways related to the nutritional quality and capsaicinoid metabolism in the fruits.

关键词： Capsicum chinense jacq soil types plant growth environmental conditions fruit quality capsaicinoid metabolism transcriptome

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A comprehensive review of genetic causes of obesity

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World Journal of Pediatrics 2024年第1期20卷 26-39页

作者： Marcio Jose Concepcion-Zavaleta Juan Eduardo Quiroz-Aldave Maria del Carmen Durand-Vasquez Elman Rolando Gamarra-Osorio Juan del Carmen valencia de la Cruz Claudia Mercedes Barrueto-Callirgos Susan Luciana Puelles-Leon Elena de Jesus Alvarado-Leon Frans Leiva-Cabrera Francisca Elena Zavaleta-Gutierrez Luis Alberto Concepcion-Urteaga Jose Paz-Ibarra Universidad Cientifica del Sur Bolivar 2150 AvenuePueblo Libre15084LimaPeru Division of Medicine Hospital de Apoyo ChepénChepenPeru Division of Family Medicine Hospital de Apoyo ChepénChepenPeru Division of Endocrinology Hospital Victor Lazarte EchegarayTrujilloPeru Division of Pediatrics Hospital de Apoyo ChepenChepenPeru Division of Internal Medicine Hospital de Apoyo ChepenChepenPeru Division of Genetics Universidad Nacional de TrujilloTrujilloPeru Division of Neonatology Hospital Belen de TrujilloTrujilloPeru Division of Internal Medicine Universidad Nacional de TrujilloTrujilloPeru Department of Medicine School of MedicineUniversidad Nacional Mayor de San MarcosLimaPeru

Background Obesity is a multifactorial chronic disease with a high,increasing worldwide prevalence.Genetic causes account for 7%of the cases in children with extreme obesity.Data sources This narrative review was conducted by searching for papers published in the PubMed/MEDLINE,Embase and SciELO databases and included 161 articles.The search used the following search terms:"obesity","obesity and genetics","leptin","Prader-Willi syndrome",and"melanocortins".The types of studies included were systematic reviews,clinical trials,prospective cohort studies,cross-sectional and prospective studies,narrative reviews,and case reports.Results The leptin-melanocortin pathway is primarily responsible for the regulation of appetite and body weight.However,several important aspects of the pathophysiology of obesity remain unknown.Genetic causes of obesity can be grouped into syndromic,monogenic,and polygenic causes and should be assessed in children with extreme obesity before the age of 5 years,hyperphagia,or a family history of extreme obesity.A microarray study,an analysis of the melanocortin type 4 receptor gene mutations and leptin levels should be performed for this purpose.There are three therapeutic levels:lifestyle modifications,pharmacological treatment,and bariatric surgery.Conclusions Genetic study technologies are in constant development;however,we are still far from having a personalized approach to genetic causes of obesity.A significant proportion of the affected individuals are associated with genetic causes;however,there are still barriers to its approach,as it continues to be underdiagnosed.

关键词： Leptin Melanocortin Obesity Prader-Willi syndrome Precision medicine

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Fulminant Hepatitis Associated with Chronic Consumption of 3,4-Methylenedioxy-Methamphetamine;Case Report

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Open Journal of Gastroenterology 2024年第5期14卷 161-166页

作者： ulises Solis Gomez Gustavo Adolfo Hernández Valdez Juan Antonio Contreras Escamilla Ivan Alejandro Medina Jimenez Jorge Morales Rojas Jocelyn Nataly Quintero Melendez Marco Antonio González Villar Department of Internal Medicine ISSSTE APP General Hospital of Tepic Tepic Nayarit Mexico

The amphetamine derivative 3,4-methylenedioxymethamphetamine (MDMA), also called ecstasy, is a neurotoxin widely consumed among young people that has increased in recent years because it is a recreational drug, of which immediate effects are known such as a greater sensation of well-being, extroversion, increased sensory perception. However, its long-term effects have been described very little in the medical literature, including damage to the heart, central nervous system, kidney, etc. One of its little-known effects is hepatotoxicity, of which few cases are known associated with fulminant hepatitis, which is a rapidly deteriorating condition that is generally associated with a syndrome of multiple organ dysfunction and death. Therefore, it is very important to know this type of damage in the short and long term. The following case is of a 39-year-old man who came to our service due to jaundice syndrome and the only history of MDMA consumption, who as the days went by met the criteria for fulminant liver failure, with damage to multiple organs (organ dysfunction syndrome).

关键词： Fulminant Hepatitis Acute Liver Failure Methamphetamine Severe Acute Liver Failure in a User of Drugs of Abuse Hepatology

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Standardizing MI-TLIF, a Proposal for a Reproducible Technique

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Open Journal of Modern Neurosurgery 2024年第2期14卷 91-103页

作者： Iván ulises Sámano López Jesús Alberto Pérez Contreras Emmanuel Cantú Chávez Diana Chávez Lizárraga Ana Sofía Peña Blesa Thania Karina Gutiérrez Anchondo Á ngeles Pedregal Ciudad de México México

Background: Minimally invasive transforaminal lumbar interbody fusion (MI TLIF) is a widely known and performed technique, however its versatility among different physicians continues to hinder its replication and results. Therefore, this study aimed to provide a step-by-step surgical guide to perform a safe MI-TLIF, based on the results obtained in patients operated on by a single surgeon over a period of 12 years. Patients and methods: A retrospective, single center, longitudinal, and observational cohort study was conducted with 931 patients who underwent MI TLIF by a single surgeon between 2010 and 2022 using the technique described on this paper, each with a minimum follow-up of 12 months. Criteria included Schizas classification, listhesis according to Meyerding classification, number of levels treated, cage size, and complications (screw repositioning or cerebrospinal fluid leak). Patient clinical outcomes were assessed using the Oswestry Disability Index (ODI), Visual Analog Scale (VAS) for pre- and postoperative radicular pain. Thin slice CT scans were used to assess the progression of the fusion using the Bridwell classification. In the statistical analysis, percentages, median, and interquartile range (IQR) were calculated. Results: Nine hundred and thirty one patients underwent MI TLIF using the technique described, eight hundred and eighty (94.5%) had a single level treated and fifty one (5.5%) had a 2 level procedure (982 levels), an 8mm cage was placed on five hundred and seventeenlevels (52.7%), six hundred and sixty three levels(67.6%) achieved grade I fusion, two hundred and sixty six levels (27.1%) achieved grade II fusion, 52 levels (5.3) achieved grade III fusion and one level (0.1) achieved a grade IV fusion or non-union. Revision surgery was performed on 3 patients (0.3%) for screw repositioning, cerebrospinal fluid leak was present on 2 patients during surgery and treated before closure. VAS scores and ODI were improved at 12 months postop (VAS from 8.70 to 2.30 and ODI from 34.2 to 14.1,

关键词： MITLIF Lumbar Interbody Fusion Technique Pain Relief and Disability

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Academic Stress Assessment Using Virtual Reality as an Educational Tool in Spine Surgery

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Open Journal of Modern Neurosurgery 2024年第2期14卷 114-123页

作者： Diana Chávez Lizárraga Jesús Alberto Pérez Contreras Fernando Alvarado Gómez Evelyn Quintero Medina Emmanuel Cantú Chávez Iván ulises Sámano López Ana Sofía Peña Blesa Department of Neurosurgery ángeles Pedregal Ciudad de México México Department of Traumatology and Orthopedics Hospital Santa Fe Bogotá Colombia

Introduction: The evaluation of academic stress in medical students and residents is a topic of significant interest, given the considerable challenges they face during their learning process with traditional teaching methods. The use of technologies like virtual reality presents an opportunity to enhance their skills through simulations and training. The main objective of this study is to qualitatively assess the stress levels experienced by medical students and residents by integrating virtual reality into their current learning methods, aiming to improve their ability to manage stressors in their practice. Material and Methods: A questionnaire was conducted with 12 medical students and 12 Traumatology and orthopedics residents. The purpose of the questionnaire was to evaluate the levels of academic stress using the SISCO inventory. The stress levels were calculated by transforming average values into percentages, and the following criteria were assigned: 0 to 33% for Mild Stress, 34 to 66% for Moderate Stress, and 67 to 100% for Deep Stress. Then, a virtual reality class focused on spine surgery was provided. Both medical students and residents were trained using the Non Nocere SharpSurgeon software platform and Oculus Quest 2 virtual reality glasses. At the end of the session, a second questionnaire related to the practice with virtual reality was conducted with the same evaluation criteria and a comparative analysis was carried out. Results: 12 undergraduate students from Hospital Angeles Mexico, CDMX and 12 traumatology and orthopedics residents at Hospital Santa Fe, Bogota were evaluated. The students in CDMX reported an average qualitative stress of 28.50% during habitual practices, which decreased to an average of 14.67% after virtual reality practice. Residents in Bogotá experienced an average qualitative stress of 30.50% with their current learning methods but this reduced to an average of 13.92% after using virtual reality. These findings indicate that the use of virtual reality has a positive impact

关键词： Virtual Reality Academic Stress Learning Strategies Spine Surgery Training

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A renewal theory based performance and configuration framework of the IEEE 802.11ah RAW mechanism

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Digital Communications and Networks 2023年第1期9卷 236-251页

作者： Hamid Taramit Luis orozco-Barbosa Abdelkrim Haqiq Hassan First University of Settat Faculty of Sciences and TechniquesComputerNetworksMobility and Modeling Laboratory:IR2M26000 SettatMorocco Albacete Research Institute of Informatics Universidad de Castilla-La Mancha02006 AlbaceteSpain

IEEE 802.11ah is a new Wi-Fi standard for sub-1Ghz communications,aiming to address the challenges of the Internet of Things(IoT).Significant changes in the legacy 802.11 standards have been proposed to improve the network performance in high contention scenarios,the most important of which is the Restricted Access Window(RAW)mechanism.This mechanism promises to increase the throughput and energy efficiency by dividing stations into different groups.Under this scheme,only the stations belonging to the same group may access the channel,which reduces the collision probability in dense scenarios.However,the standard does not define the RAW grouping strategy.In this paper,we develop a new mathematical model based on the renewal theory,which allows for tracking the number of transmissions within the limited RAW slot contention period defined by the standard.We then analyze and evaluate the performance of RAW mechanism.We also introduce a grouping scheme to organize the stations and channel access time into different groups within the RAW.Furthermore,we propose an algorithm to derive the RAW configuration parameters of a throughput maximizing grouping scheme.We additionally explore the impact of channel errors on the contention within the time-limited RAW slot and the overall RAW optimal configuration.The presented analytical framework can be applied to many other Wi-Fi standards that integrate periodic channel reservations.Extensive simulations using the MATLAB software validate the analytical model and prove the effectiveness of the proposed RAW configuration scheme.

关键词： IEEE 802.11ah Performance evaluation Renewal theory RAW mechanism Internet of things

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