bluuebunny/crossref_metadata_2025_split huggingface dataset:
Energy and Reactivity Profile and Proton Affinity Analysis of Rimegepant with Special Reference to its Potential Activity against SARS-Cov-2 Virus Proteins using Molecular Dynamics
Authors: Pooventhiran T , Marondedze Ephraim Felix , Govender Penny Poomani , Bhattacharyya Utsab , Rao D Jagadeeswara , Aazam Elham S , Kuthanapillil Jinesh M , E Tomlal Jose , Thomas Renjith 
Published: April 2021

Abstract
Rimegepant is a new medicine developed for the management of chronic headache due to migraine. This manuscript is an attempt to study the various structural, physical and chemical properties of the molecules. The molecule was optimised using B3LYP functional with 6-311G+(2d,p) basis set. Excited state properties of the compound were studied using CAM-B3LYP functional with same basis sets using IEFPCM model in methanol for the implicit solvent atmosphere. The various electronic descriptors helped to identify the reactivity behaviour and stability. The compound is found to possess good nonlinear optical properties in gas phase. The various intramolecular electronic delocalisations and non-covalent interactions were analysed and explained. As the compound contain several heterocyclic nitrogen atoms, they have potential proton abstraction features, which was analysed energetically. The most important result from this study is from the molecular docking analysis which indicates that rimegepant binds irreversibly with three established SARS-CoV-2 proteins with ID 6LU7, 6M03 and 6W63 with docking scores − 9.2988, -8.3629 and − 9.5421 kcal/mol respectively. Further assessment of docked complexes with molecular dynamics simulations revealed that hydrophobic interactions, water bridges and π – π interactions play a signification role in stabilising the ligand within the binding region of respective proteins. MMGBSA free energies further demonstrated that rimegepant is more stable when complexed with 6LU7 among the selected PDB models. As the pharmacology and pharmacokinetics of this molecule are already established, rimegepant can be considered as an ideal candidate with potential for use in the treatment of COVID patients after clinical studies.
Extraction and Characterization of Antibiotic Compounds produced by Streptomyces spp. VITGV01 against Selected Human Pathogens
Authors: P Veilumuthu , R Siva , J Godwin Christopher 
Published: April 2021

Abstract
Streptomyces are well known to produce a large number of diverse antibiotic compounds. New environments are being explored and some new Streptomyces strains have been discovered; the potential of the plant endophytic environments has been highly explored during the last decade. In the present study, an endophytic actinomycete, VITGV01, was isolated from a farm tomato plant collected from an agricultural field. These actinomycetes are cultured in ISP2 medium supplemented with nystatin (15µg/ml) and nalidixic acid (50µg/ml). Based on the 16S rRNA analysis and physiological tests, this isolate was found to be a member of the known genus Streptomyces spp. and suggesting that it might be a new spp. The isolated strain showed morphological and chemical characteristics of the genus Streptomyces. The strain VITGV01 produced different antibiotics on different media such as yeast extract, malt extract, glucose medium, which were active against some Gram-positive and negative bacteria [Bacillus subtilis (MTCC2756), Staphylococcus aureus (MTCC737), Escherichia coli – (MTCC1687), and Klebsiella pneumoniae (MTCC109)]. The primary and secondary screening was performed against these human pathogens. Maximum zone of inhibition was observed against K. pneumoniae (22 mm) and minimal zone of inhibition against B. subtilis (8 mm). Maximum biomass production was recorded in media containing 1% sucrose and 1% yeast extract cultured at pH 7.0 for 7 days at 30◦C. FTIR analysis revealed amine, alkane (C = C) of the aromatic ring, secondary alcohol, and alkyl halide groups. The GC–MS data showed twenty compounds, of which fifteen are antimicrobial compounds.
A novel model with nutrition-related parameters for predicting overall survival of cancer patients
Authors: Zhang Qi , Zhang Kangping , Li Xiangrui , Zhang Xi , Song Mengmeng , Liu Tong , Song Chunhua , Rocco Barazzoni , Wang Kunhua , Xu Hongxia , Fu Zhenming , Shi Hanping 
Published: April 2021

Abstract
Background Increasing evidence indicates that nutritional status could influence the survival of cancer patients. This study aims to develop and validate a nomogram with nutrition-related parameters for predicting the overall survival of cancer patients.Patients and Methods 8,749 patients from the multicentre cohort study in China were included as the primary cohort to develop the nomogram, and 696 of these patients were recruited as a validation cohort. Patients nutritional status were assessed using the PG-SGA. LASSO regression models and Cox regression analysis were used for factor selection and nomogram development. The nomogram was then evaluated for its effectiveness in discrimination, calibration, and clinical usefulness by the C-index, calibration curves, and Decision Curve Analysis. Kaplan-Meier survival curves were used to compare the survival rate.Results Seven independent prognostic factors were identified and integrated into the nomogram. The C-index was 0.73 (95% CI, 0.72 to 0.74) and 0.77 (95% CI, 0.74 to 0.81) for the primary cohort and validation cohort, which were both higher than 0.59 (95% CI, 0.58 to 0.61) of the TNM staging system. DCA demonstrated that the nomogram was higher than the TNM staging system and the TNM staging system combined with PG-SGA. Significantly median overall survival differences were found by stratifying patients into different risk groups (score <18.5 and ≥18.5) for each TNM category (all Ps < 0.001).Conclusion Our study screened out seven independent prognostic factors and successfully generated an easy-to-use nomogram, validated and shown a better predictive validity for the overall survival of cancer patients.
Enhancing Microalgae Cultivation using Biowastes as Growth Media for High Added-Value Co-Products Generation
Authors: Amouri Mohammed , Kaidi Fayrouz , Ounnar Amel , Aziza Majda 
Published: April 2021

Abstract
This paper aims to study a new growth media using cheese whey and drainage water from agriculture for indigenous microalgae cultivation for value-added product generation. In this context, four combinations are studied beside the BG11 as reference, where BG11/Cheese whey (60/40, %v/v), drainage water 100%, drainage water/Cheese whey (60/40, % v/v), and Cheese whey 100 % have been used. Moreover, investigated parameters are biomass dry weight, pH variation, total chlorophyll and carotenoid content. Results showed that used growth media have a significant impact on microaglae culture, particularly in terms of cells growth, pigment content and pH variation. Moreover, the mixture BG11/Cheese whey (60/40, %v/v) shows the best impact for total chlorophylls and carotenoids content. Likewise, the mixture cheese whey/drainage water (60/40, %v/v) presents a positive effect on pigments content. The use of cheese whey and drainage water lead to enhance the biomass and pigment production. This study showed that using agro-industrial C-rich wastes and drainage water enhanced microalgae biomass and pigment content, thus contributing to pollution abatement. This will contribute to both reducing the cost of production and resources recycling.
Prognostic risk factors for patients with hepatic sinusoidal obstruction syndrome caused by pyrrolizidine alkaloids
Authors: Du Xiaofei , Liu Zhenli , Yu Haibin , Wang Yu , zou Zhengsheng , Wei Hongshan , Liang Jing , Yang Daokun , Liu Yali , Zhang Jing , Pan Calvin Q. 
Published: April 2021

Abstract
Background Pyrrolizidine alkaloids induced hepatic sinusoidal obstruction syndrome (PA-HSOS) often occurs after consuming herbs and a dietary supplement containing the plant Tu-San-Qi. Limited data exists to identify patients with fatal outcomes for early interventions. We aimed to analyze the predictors for 3-month survival. Methods We retrospectively enrolled PA-HSOS patients in 5 hospitals and extracted data from the onset of PA-HSOS to 36 months. Outcome measurements were 3-month and 36-month survival rates, baseline prognostic predictors for survival, and the effects of anticoagulant therapy. Results Among 49 enrollees, the median age was 60 and 49% male. At the onset of PA-HSOS, patients with Child-Turcotte-Pugh (CTP) class of A, B, or C were 8.2% (4/49), 42.8% (21/49), and 49.0% (24/49), respectively. None of them received a transjugular intrahepatic portosystemic shunt or a liver transplant. The 3-month and 36-month survival rates were 86% and 75%, respectively. Compared to the CTP class A or B, class C at baseline independently predicted lower survival rates at both 3 and 36 months. However, anticoagulation therapy treatment within the first three months independently predicted significantly higher survival rates at both time-points. The greatest benefit of anticoagulants (HR=2.54) was in patients with CTP class C compared with the survival rates with those without treatment (93% vs. 40%, p=0.009). There were no bleeding complications reported in patients treated with the anticoagulant. Conclusion We observed a 3-month survival rate of 86% in PA-HSOS patients, CTP class C and receiving anticoagulant therapy were the independent predictors associated with the survival.
Prioritization of hydroelectric power plant earth dam safety procedures: a multicriteria approach
Authors: Ribas Jose Roberto , Severo Juliana Crenitte Ribas , Felix Leticia Gonçalves , Perpetuo Kim Parente Currlin 
Published: April 2021

Abstract
The number of procedures focused on dam safety is very large, mainly due to the rules established by different regulatory bodies, the guidelines that are part of the recommended best practices for engineering works, and the common sense and conservatism present in dam operation and maintenance because of the large socioeconomic and environmental impacts that any incident with a dam can cause. In practice, the vulnerability of a dam is inversely proportional to the improvement of safety procedures, such as monitoring and sensing, and the staff's capacity to interpret the information in timely fashion. Therefore, establishing priorities for these procedures is essential for the plant management to define the scheduling and detailing of inspections and monitoring, as well as training needs. The MCDA model described here was specified based on regulations and practical public domain guidelines. The subjective estimation of preferences was done by the staff of a hydroelectric plant located in central Brazil. It employed the Simos method combined with a procedure adopted to convert the scores to the format of paired comparisons. The weights for dam safety procedures were obtained using the fuzzy AHP method. The method allowed obtaining the classification of safety procedures according to their priorities, and thus provided the plant management with elements to better schedule monitoring and staff training.
Global mismatches between crop distributions and climate suitability
Authors: Mahaut Lucie , Pironon Samuel , Barnagaud Jean Yves , Bretagnolle François , Khoury Colin , Mehrabi Zia , Milla Ruben , Phillips Charlotte , Renard Delphine , Rieseberg Loren , Violle Cyrille 
Published: April 2021

Abstract
The selection of new crops and the migration of crop areas are two key strategies for agriculture to cope with climate change and ensure food security in the coming years. However, both rely on the assumption that climate is a major factor determining crop distributions worldwide. Here, we show that the current global distributions of nine of twelve major crops strongly diverge from their modelled climatic suitability for yields, after controlling for technology, agricultural management and soil conditions. Comparing the climatic niches of crops and their wild progenitors reveals that climate suitability is higher outside the native climatic range for six of these nine crops while all of them are farmed predominantly in their native ranges. These results show that agricultural strategies coping with climate change will be unsuccessful unless they fully consider the social, cultural, and ecological factors underpinning crop distributions.
The challenges in control COVID-19 in Injibera, Awi Zone, Amhara Region, Ethiopia.
Authors: Amsalu Alemayehu 
Published: April 2021

Abstract
Background

In the globe, on April 2021, 130 million coronavirus cases, around 2.8 million were deaths, 102 million were recovered and 105.2 million were closed cases of COVID-19 reported. On April 2021, the world population were 7.9 billion of which United Nations estimates were 1.65% COVID-19 cases included the Ethiopia in report. The main objective of the study was identify the challenges of in control COVID-19.
Methods

The cross-sectional study design was used November to February 2021 in Injibera from Ethiopia. The total 385 samples using simple random sampling were interviewed. The chi-square test of association and ordinal logistic regression was applied to identify the effect of predictor variables on challenges in control COVID-19.
Results

Out of 385 respondents 277(71.95%) high challenges in control COVID-19 in Injibera. There was a significant relationship with social media and challenges of in control virus (p-value = 0.047). The variables considered social media, housing status and influence were significant relationship with challenges of in control virus (p-value < 5%). Facebook users were the responsible causes of challenges in control COVID-19 (p-value = 0.023). The more social media followed, decreased the occurrence of challenges in control virus. In addition, a unit increase rented, the challenges in control virus decreased by 0.60 times (p-value = 0.009).
Conclusion

Winning against the coronavirus together with world couldn’t be a marathon. COVID-19 couldn’t be won without collective global and local effort. It would also need serious thinking, discipline and war against the only virus. COVID-19 war needs in control, the globe should be faced free, coordination and discover scientific methods together.
A Study of SARS-COV-2 Outbreaks in US Federal Prisons: the Linkage Between Staff, Inmate, and Community Transmission
Authors: Towers Sherry , Wallace Danielle , Walker Jason , Eason John M. , Nelson Jake R. , Grubesic Tony H. 
Published: April 2021

Abstract
BackgroundSince the novel coronavirus SARS-COV-2 was first identified to be circulating in the US on January 20, 2020, some of the worst outbreaks have occurred within state and federal prisons. The vulnerability of inmate populations, and the additional threats posed to the health of prison staff and the people they contact in surrounding communities underline the need to better understand the dynamics of transmission in the inter-linked inmate/staff/community sub-populations to better inform optimal control of SARS-COV-2.MethodsWe examined SARS-CoV-2 case data from 101 non-administrative federal prisons between 5/18/2020 to 01/31/2021 and examined the per capita size of outbreaks in staff and inmates compared to outbreaks in the communities in the counties surrounding the prisons during the summer and winter waves of the SARS-COV-2 pandemic. We also examined the impact of decarceration, comparing inmate, staff and community SARS-COV-2 outbreak sizes during the winter wave to the summer wave.ResultsFor both the summer and winter waves we found significant inter-correlations between per capita rates in the outbreaks among inmates, staff, and the community.Over-all during the pandemic, per capita rates were significantly higher in inmates than in both the staff and community (paired Student’s t-test p=0.03 and p<0.001, respectively). Per capita rates of inmate outbreaks depended significantly on security level, ranked from lowest to highest: High, Minimum, Medium, and Low security (population standardized Negative Binomial factor regression p=0.02).Federal prisons decreased the number of inmates by a relative factor of 96% comparing the winter to summer wave (one SD range [90%,102%]). Prisons with relative decarceration below the mean had significantly lower ratio of winter to summer per capita rates in inmates, and also in the surrounding counties (two-sided Student’s t-test p=0.04 and p=0.02, respectively). To our knowledge, this is the first analysis to examine the impact of decarceration on community rates of SARS-COV-2 transmission. ConclusionsWe found significant evidence of community/staff/inmate inter-linkage of SARS-COV-2 transmission. Decarceration ameliorates both prison and community SARS-COV-2 per capita rates. Further study is warranted to determine which control measures aimed at inmates and/or staff are most efficacious at preventing or controlling outbreaks.
Differences in the concentration of anti-SARS-CoV-2 IgG antibodies as a result of post-covid or/and post-vaccination immunization
Authors: Tretyn Andrzej , Szczepanek Joanna , Skorupa Monika , Jarkiewicz-Tretyn Joanna , Sandomierz Dorota , Dejewska Joanna , Ciechanowska Karolina , Jarkiewicz-Tretyn Aleksander , Koper Wojciech , Pałgan Krzysztof 
Published: April 2021

Abstract

At the end of 2020, population-based vaccination programs with new generation mRNA-based vaccines began almost all over the world. The aim of the study was to evaluate the titer of anti-SARS-CoV-2 IgG antibodies against the S1 subunit of the "spike protein" as a marker of the humoral response in 477 patients and the concentration of gamma interferon as an indicator of cellular response in 28 individuals. In our studies, we used the serological enzyme-linked immunosorbent assays. IgG were measured in weeks 2 and 3 after the first dose and 1–5 weeks after the second dose of mRNA vaccine in seropositive and seronegative individuals, as well as in symptomatic and asymptomatic convalescents. High levels of antibodies are observed in 98% of our vaccinated cohort, and the presence of protective T cells was confirmed in all the studied groups. The humoral immune response is diversified and is visible as early as 2–3 weeks after the first dose of mRNA vaccine. The level of protection increased significantly after the second dose, with the increase being much greater in pre-vaccine healthy subjects and not much in convalescents.
Pathogenicity of Seneca Valley virus in Pigs and Detection in Culicoides from an Infected Pig Farm
Authors: Zhang Jinyong , Li Chenghui , Meng Yuan , Xie Yubiao , Shi Ning , Zhang He , Yu Chengdong , Nan Fulong , Xie Changzhan , Ha Zhuo , Han Jicheng , Li Zhuoxin , Li Qiuxuan , Wang Peng , Gao Xu , Jin Ningyi , Lu Huijun 
Published: April 2021

Abstract
Background: Porcine vesicular disease is caused by the Seneca Valley virus (SVV), it is a novel Picornaviridae, which is prevalent in several countries. However, the pathogenicity of SVV on 5-6 week old pigs and the transmission routes of SVV remain unknown.Methods: This research mainly focuses on the pathogenicity of the CH-GX-01-2019 strain and the possible vector of SVV. In this study, 5-6 week old pigs infected with SVV (CH-GX-01-2019) and its clinical symptoms (including rectal temperatures and other clinical symptoms) were monitored, qRT-PCR were used to detect the viremia and virus distribution. Neutralization antibody assay was set up during this research. Mosquitoes and Culicoides were collected from pigsties after pigs challenge with SVV, and SVV detection within mosquitoes and Culicoides was done via RT-PCR.Results: The challenged pigs presented with low fevers and mild lethargy on 5-8 days post infection (dpi). The viremia lasted more than 14 days. SVV was detected in almost all tissues on the 14th day following the challenge, and it was significantly higher in the hoofs (vesicles) and lymph nodes in comparison with other tissues. Neutralizing antibodies were also detected and could persist for more than 28 days, in addition neutralizing antibody titers ranged from 1:128 to 1:512. Mosquitoes and Culicoides were collected from the pigsty environments following SVV infection. Although SVV was not detected in the mosquitoes, it was present in the Culicoides, however SVV could not be isolated from the positive Culicoides. Conclusions: Our work has enriched the knowledge relating to SVV pathogenicity and possible transmission routes, which may lay the foundation for further research into the prevention and control of this virus.
Ecological and hydrological considerations for climber weed control in freshwater forested wetland restoration project on the Gulf of Mexico
Authors: Franco Laura Aguirre , Moreno-Casasola Patricia , Cisneros Roberto Lindig , Pérez-Salicrup Diego 
Published: April 2021

Abstract
Two herbaceous Ipomoea climbers grow over trees planted to restore a freshwater forested wetland in the Gulf of Mexico, causing high tree mortality and limiting restoration success. To better control these species, we evaluated their potential for biomass accumulation and regeneration following removal. We simulated the tree-climber relationship in a field experiment by varying light conditions and trellis availability, and by cutting aerial biomass. We also considered the spatial variability of the wetland’s flood level. Ipomoea tiliacea accumulated more biomass at low flood levels, while Ipomoea indica accumulated more biomass at higher flood levels. Despite this, I. tiliacea accumulated more biomass over the entire flood level gradient and the highest flood levels seem to prevent regeneration in both species. There was no vine seed germination, so for both species, regeneration relied on shoot production. I. tiliacea increased its growth more than I. indica when trellises were available, even under shade. It means that that restoration conditions favor I. tiliacea, which makes its management specially challenging. We recommend characterizing hydrology of the site under restoration to design more effective Ipomoea control strategies. Future efforts to restore this forested freshwater wetland should select areas with the highest flood levels, where I. tiliacea growth is limited, ensuring that the trees to be planted can withstand the flood levels. Removal should be avoided during the dry season, when low flood levels favor regeneration in both species.
Evolutionary Analysis of the Steroidogenic Acute Regulatory Protein-Related Lipid Transfer Domain and Its Response to Salt Stress In Vitis Vinifera
Authors: He Honghong , Gou Huiming , Zhou Qi , Cao Xuejing , Wang Ping , Lu Shixiong , Liang Guoping , Ma Zonghuan , Chen Baihong , Mao Juan 
Published: April 2021

Abstract
This study aimed to enhance the understanding of the steroidogenic acute regulatory protein-related lipid transfer (START) domain in Vitis vinifera. A total of 23 members of the VvSTARD gene family were found, which could be divided into five groups. The analyses of the gene codon preference, selective pressure, and tandem replication events of the VvSTARD, AtSTARD, and OsSTARD genomes indicated that tandem replication events occured in grapes, Arabidopsis, and rice genomes. Eight lipid transporter proteins were found in the tertiary structure of the STARD gene family in grapes. The analysis of the expression profiles of the three species microarrays showed that the expression sites of the STARD gene and the response to abiotic stress in the same subgroup had similar characteristics. In addition, quantitative real-time polymerase chain reaction (qRT-PCR) was used to analyze the expression of the STARD gene family in grape leaves in response to different hormones and abiotic stresses, and the obtained results were the same as those predicted by the cis-elements and the expression profiles. Furthermore, 35S:STARD5:EGFP was successfully constructed to verify the subcellular prediction results, and the results showed that STARD5 was located in the nucleus. Through the identification of salt tolerance of transgenic tomato, STARD5 was found to regulate the salt stress of plants. Collectively, these data indicated that the VvSTARD gene family plays an important role in response to salt stress.