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Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase

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journal of Pharmaceutical Analysis 2020年第4期10卷 320-328页

作者： Muhammad Usman Mirza matheus Froeyen Department of Pharmaceutical and Pharmacological Sciences Rega Institute for Medical ResearchMedicinal ChemistryUniversity of LeuvenB-3000LeuvenBelgium

Recently emerged SARS-CoV-2 caused a major outbreak of coronavirus disease 2019(COVID-19)and instigated a widespread fear,threatening global health *** date,no licensed antiviral drugs or vaccines are available against COVID-19 although several clinical trials are under way to test possible *** this urgent situation,computational drug discovery methods provide an alternative to tiresome high-throughput screening,particularly in the hit-to-lead-optimization *** of small molecules that specifically target viral replication apparatus has indicated the highest potential towards antiviral drug *** this work,we present potential compounds that specifically target SARS-CoV-2 vital proteins,including the main protease,Nsp12 RNA polymerase and Nsp13 *** integrative virtual screening and molecular dynamics simulations approach has facilitated the identification of potential binding modes and favourable molecular interaction profile of corresponding ***,the identification of structurally important binding site residues in conserved motifs located inside the active site highlights relative importance of ligand binding based on residual energy decomposition *** the current study lacks experimental validation,the structural information obtained from this computational study has paved way for the design of targeted inhibitors to combat COVID-19 outbreak.

关键词： SARS-CoV-2 COVID-19 outbreak CoV-Mpro CoV-Nsp12 polymerase CoV-Nsp13 helicase

Apples to oranges:environmentally derived,dynamic regulation of serotonin neuron subpopulations in adulthood?

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Neural Regeneration Research 2025年第9期20卷 2596-2597页

作者： Christopher j.O’Connell Matthew j.Robson Department of Genetics College of MedicineHarvard UniversityBostonMAUSA james L.Winkle College of Pharmacy Division of Pharmaceutical SciencesUniversity of CincinnatiCincinnatiOHUSA Neuroscience Graduate Program College of MedicineUniversity of CincinnatiCincinnatiOHUSA

Traumatic brain injury(TBI)is a public health problem with an undue economic burden that impacts nearly every age,ethnic,and gender group across the globe(Capizzi et al.,2020).TBIs are often sustained during a dynamic range of exposures to energetic environmental forces and as such outcomes are typically heterogeneous regarding severity and pathology(Capizzi et al.,2020).

关键词： sustained orange dynamic

Determination of runoff coefficient(C)in catchments based on analysis of precipitation and flow events

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International Soil and Water Conservation Research 2022年第2期10卷 208-216页

作者： Ronalton Evandro Machado Tais Oliveira Cardoso matheus Henrique Mortene Unicamp(University of Campinas)-College of Technology LimeiraSPBrazil

Runoff coefficient(C)values are tabulated and enshrined in hydrological *** values are considered to be constant although they may not correspond to *** the same catchment,they may vary according to intensity,temporal and spatial distribution of precipitation events,humidity condi-tions,soil and land *** study aimed to analyze extreme events of precipitation and their corre-sponding flows to obtain experimental runoff coefficients(C)and compare them with the tabulated *** study was conducted in five experimental catchments in the state of S~ao Paulo,Brazil,with different land *** runoff coefficients(C)were obtained from the analysis of hydrograms and using a digital filter,which made it possible to separate the direct runoff from the total *** observed a different variation in runoff coefficient values between catchments compared to those obtained from the *** runoff coefficients had a high correlation with land *** catchments with original vege-tation cover,such as Cerrado and forest,they varied little among the events analyzed,unlike the catchments where land use is diversified,with predominantly agricultural and urban occupation.

关键词： Digital filter Hydrograms Hydrology Land use Watershed

Temporal dynamics of neonatal hypoxic-ischemic encephalopathy injuries on magnetic resonance imaging

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Neural Regeneration Research 2025年第11期20卷 3144-3150页

作者： Holly Flyger Samantha j.Holdsworth Alistair j.Gunn Laura Bennet Hamid Abbasi Mātai Medical Research Institute Tairāwhiti GisborneNew Zealand Department of Anatomy&Medical Imaging Faculty of Medical and Health SciencesThe University of AucklandAucklandNew Zealand Center for Brain Research The University of AucklandAucklandNew Zealand Auckland Bioengineering Institute The University of AucklandAucklandNew Zealand

Moderate to severe perinatal hypoxic-ischemic encephalopathy occurs in~1 to 3/1000 live births in high-income countries and is associated with a significant risk of death or neurodevelopmental *** assessment is important to help identify highrisk infants,to help families,and to support appropriate interventions.A wide range of monitoring tools is available to assess changes over time,including urine and blood biomarkers,neurological examination,and *** present,magnetic resonance imaging is unique as although it is expensive and not suited to monitoring the early evolution of hypoxic-ischemic encephalopathy by a week of life it can provide direct insight into the anatomical changes in the brain after hypoxic-ischemic encephalopathy and so offers strong prognostic information on the long-term outcome after hypoxic-ischemic *** review investigated the temporal dynamics of neonatal hypoxic-ischemic encephalopathy injuries,with a particular emphasis on exploring the correlation between the prognostic implications of magnetic resonance imaging scans in the first week of life and their relationship to long-term outcome prediction,particularly for infants treated with therapeutic hypothermia.A comprehensive literature search,from 2016 to 2024,identified 20 pertinent *** review highlights that while the optimal timing of magnetic resonance imaging scans is not clear,overall,it suggests that magnetic resonance imaging within the first week of life provides strong prognostic *** challenges limit the timing consistency,particularly the need for intensive care and clinical ***,although most reports examined the prognostic value of scans taken between 4 and 10 days after birth,there is evidence from small numbers of cases that,at times,brain injury may continue to evolve for weeks after *** suggests that in the future it will be important to explore a wider range of times after hypo

关键词： magnetic resonance imaging neonatal hypoxic-ischemic encephalopathy neurodevelopmental outcomes prognostic biomarkers in neuroimaging scan timing therapeutic hypothermia

Successful liver allograft inflow reconstruction with the right gastroepiploic vein

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Hepatobiliary & Pancreatic Diseases International 2016年第1期15卷 106-110页

作者： Rafael S Pinheiro Ruy j Cruz jr Lucas S Nacif matheus F Vane Luiz AC D'Albuquerque Liver Transplant Division Department of GastroenterologyUniversity of S?o Paulo School of Medicine Department of Anesthesiology University of S?o Paulo School of Medicine

Portal vein thrombosis is a common complica- tion in cirrhotic patients. When portal vein thrombectomy is not a suitable option, a large collateral vessel can be used for allograft venous inflow reconstruction. We describe an unusu- al case of successful portal revascularization using the right gastroepiploic vein. The patient underwent a cadaveric or- thotropic liver transplantation with end-to-end anastomosis of the portal vein to the right gastroepiploic vein. Six months after liver transplantation the patient is well with good liver function. The use of the right gastroepiploic vein for allograft venous reconstruction is feasible and safe, with a great advan- tage of avoiding the need of venous jump graft.

关键词： liver transplantation vascular grafting portal vein, cavernous transformation of varicose veins hypertension, portal

Gene therapy for spinal muscular atrophy:perspectives on the possibility of optimizing SMN1 delivery to correct all neurological and systemic perturbations

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Neural Regeneration Research 2025年第7期20卷 2011-2012页

作者： Sharon j.Brown Rafael j.Yáñez-Muñoz Heidi R.Fuller School of Pharmacy and Bioengineering Keele UniversityKeeleUK Wolfson Center for Inherited Neuromuscular Disease TORCH BuildingRJAH Orthopaedic HospitalOswestryUK *** Center of Gene and Cell TherapyDepartment of Biological SciencesSchool of Life Sciences and the EnvironmentRoyal Holloway University of LondonEghamUK

Spinal muscular atrophy(SMA)is a genetic condition that results in selective lower motor neuron loss with concomitant muscle weakness and *** genetic cause of SMA was understood in 1995 when loss or impairment of the survival motor neuron 1(SMN1)gene was identified as the main contributing factor(Lefebvre et al.,1995).This,in combination with the discovery that humans have a“back-up”gene,SMN2,which can produce low levels(approximately 10%)of the full-length functional SMN protein,has led to the generation of SMA-specific gene *** was traditionally classified according to age of symptom onset and developmental milestones achieved,with life expectancy and severity varying between ***,SMN2 copy number is used as a proxy for the prediction of disease severity,with higher SMN2 copy number typically being associated with reduced severity of SMA,although this relationship is not absolute:some individuals with low SMN2 copy number have less severe SMA phenotypes and vice ***,the etiology of SMA is further complicated by other factors,such as non-typical nucleotide variants and SMN2-independent modifiers of disease severity.

关键词： atrophy traditionally absolute

Multifaceted role of one-carbon metabolism on immunometabolic control and growth during pregnancy, lactation and the neonatal period in dairy cattle

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journal of Animal Science and Biotechnology 2021年第1期12卷 82-109页

作者： Danielle N.Coleman Abdulrahman S.Alharthi Yusheng Liang matheus Gomes Lopes Vincenzo Lopreiato Mario Vailati-Riboni juan j.Loor Department of Animal Sciences Division of Nutritional SciencesUniversity of IllinoisUrbanaIL 61801USA .2Department of Animal Production College of Food and Agriculture SciencesKing Saud UniversityRiyadh 11451Saudi Arabia .3Department of Animal Sciences Food and NutritionFaculty of AgricultureFood and Environmental ScienceUniversitàCattolica del Sacro Cuore29122 PiacenzaItaly.

Dairy cattle undergo dramatic metabolic, endocrine, physiologic and immune changes during the peripartal period largely due to combined increases in energy requirements for fetal growth and development, milk production, and decreased dry matter intake. The negative nutrient balance that develops results in body fat mobilization,subsequently leading to triacylglycerol(TAG) accumulation in the liver along with reductions in liver function,immune dysfunction and a state of inflammation and oxidative stress. Mobilization of muscle and gluconeogenesis are also enhanced, while intake of vitamins and minerals is decreased, contributing to metabolic and immune dysfunction and oxidative stress. Enhancing post-ruminal supply of methyl donors is one approach that may improve immunometabolism and production synergistically in peripartal cows. At the cellular level, methyl donors(e.g. methionine, choline, betaine and folic acid) interact through one-carbon metabolism to modulate metabolism,immune responses and epigenetic events. By modulating those pathways, methyl donors may help increase the export of very low-density lipoproteins to reduce liver TAG and contribute to antioxidant synthesis to alleviate oxidative stress. Thus, altering one-carbon metabolism through methyl donor supplementation is a viable option to modulate immunometabolism during the peripartal period. This review explores available data on the regulation of one-carbon metabolism pathways in dairy cows in the context of enzyme regulation, cellular sensors and signaling mechanisms that might respond to increased dietary supply of specific methyl donors. Effects of methyl donors beyond the one-carbon metabolism pathways, including production performance, immune cell function,mechanistic target or rapamycin signaling, and fatty acid oxidation will also be highlighted. Furthermore, the effects of body condition and feeding system(total mixed ration vs. pasture) on one-carbon metabolism pathways are explored. Poten

关键词： Epigenetics Immune system Metabolism Methyl donor Transition period

Women in visual neural regeneration research

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Neural Regeneration Research 2025年第2期20卷 489-490页

作者： Tonia S.Rex David j.Calkins Vanderbilt Eye Institute Vanderbilt University Medical CenterNashvilleTNUSA

The year 2024 marks the 60^(th)anniversary of Title IX and 25 years since the New York Times revealed bias against female faculty members at the Massachusetts Institute of *** take an opportunity here to examine the state of gender bias in a relatively new yet already prominent field,neural regeneration in the visual system,for which there is a well-defined context useful for this *** National Eye Institute(NEI)provided the first round of research funding for its Audacious Goals Initiative(AGI)on visual neural regeneration in 2013 and the last round in ***,we focus on this *** sources included PubMed,the National Science Foundation(NSF),the NEI,the Blue Ridge Institute for Medical Research and data from the major professional organization for eye and vision research,the Association for Research in Vision and Ophthalmology(ARVO).

关键词： neural visual Times

Generation of brain vascular heterogeneity:recent advances from the perspective of angiogenesis

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Neural Regeneration Research 2025年第7期20卷 2013-2014页

作者： Nathanael j.Lee Ryota L.Matsuoka Department of Neurosciences Lerner Research InstituteCleveland ClinicClevelandOHUSA Department of Molecular Medicine Cleveland Clinic Lerner College of MedicineCase Western Reserve UniversityClevelandOHUSA

Heterogeneous proper t i es of vascular endothelial cells in the brain:The brain displays large energy dynamics and consumption,and this high level of metabolic demands is fulfilled by a continuous supply of glucose and oxygen through its vascular *** vasculature consists of highly divergent blood vessel branches,giving rise to a dense network of capillaries that supply blood to all cells across the *** elaborated vascular network is thought to develop via angiogenesis,a process in which new blood vessels grow from pre-existing *** capillaries exhibit organotypic features distinct from other tissues and are formed primarily by two major endothelial cell(EC)types:those that form the semi-permeable blood-brain barrier(BBB)and those that develop highly permeable pores known as fenestrae(Matsuoka et al.,2022).The structural and functional differences between BBB and fenestrated vascular ECs represent a fundamental feature of brain vasculature and form the foundation for both brain function and homeostasis.

关键词： angiogenesis homeostasis network