bluuebunny/crossref_metadata_2025 huggingface dataset:
Evaluation of sEMG Signal Features and Segmentation Parameters for Limb Movement Prediction Using a Feedforward Neural Network
Authors: Leserri David , Grimmelsmann Nils , Mechtenberg Malte , Meyer Hanno Gerd , Schneider Axel
Published: March 2022

Limb movement prediction based on surface electromyography (sEMG) for the control of wearable robots, such as active orthoses and exoskeletons, is a promising approach since it provides an intuitive control interface for the user. Further, sEMG signals contain early information about the onset and course of limb movements for feedback control. Recent studies have proposed machine learning-based modeling approaches for limb movement prediction using sEMG signals, which do not necessarily require domain knowledge of the underlying physiological system and its parameters. However, there is limited information on which features of the measured sEMG signals provide the best prediction accuracy of machine learning models trained with these data. In this work, the accuracy of elbow joint movement prediction based on sEMG data using a simple feedforward neural network after training with different single- and multi-feature sets and data segmentation parameters was compared. It was shown that certain combinations of time-domain and frequency-domain features, as well as segmentation parameters of sEMG data, improve the prediction accuracy of the neural network as compared to the use of a standard feature set from the literature.
Long-Read Sequencing and Hybrid Assembly for Genomic Analysis of Clinical Brucella melitensis Isolates
Authors: Craddock Hillary A. , Motro Yair , Zilberman Bar , Khalfin Boris , Bardenstein Svetlana , Moran-Gilad Jacob
Published: March 2022

Brucella melitensis is a key etiological agent of brucellosis and has been increasingly subject to characterization using sequencing methodologies. This study aimed to investigate and compare short-read, long-read, and hybrid assemblies of B. melitensis. Eighteen B. melitensis isolates from Southern Israel were sequenced using Illumina and the Oxford Nanopore (ONP) MinION, and hybrid assemblies were generated with ONP long reads scaffolded on Illumina short reads. Short reads were assembled with INNUca with SPADes, long reads and hybrid with dragonflye. Abricate with the virulence factor database (VFDB) and in silico PCR (for the genes BetB, BPE275, BSPB, manA, mviN, omp19, perA, PrpA, VceC, and ureI) were used for identifying virulence genes, and a total of 61 virulence genes were identified in short-read, long-read, and hybrid assemblies of all 18 isolates. The phylogenetic analysis using long-read assemblies revealed several inconsistencies in cluster assignment as compared to using hybrid and short-read assemblies. Overall, hybrid assembly provided the most comprehensive data, and stand-alone short-read sequencing provided comparable data to stand-alone long-read sequencing regarding virulence genes. For genomic epidemiology studies, stand-alone ONP sequencing may require further refinement in order to be useful in endemic settings.
The Prospects of Clay Minerals from the Baltic States for Industrial-Scale Carbon Capture: A Review
Authors: Krūmiņš Jānis , Kļaviņš Māris , Ozola-Davidāne Rūta , Ansone-Bērtiņa Linda
Published: March 2022

Carbon capture is among the most sustainable strategies to limit carbon dioxide emissions, which account for a large share of human impact on climate change and ecosystem destruction. This growing threat calls for novel solutions to reduce emissions on an industrial level. Carbon capture by amorphous solids is among the most reasonable options as it requires less energy when compared to other techniques and has comparatively lower development and maintenance costs. In this respect, the method of carbon dioxide adsorption by solids can be used in the long-term and on an industrial scale. Furthermore, certain sorbents are reusable, which makes their use for carbon capture economically justified and acquisition of natural resources full and sustainable. Clay minerals, which are a universally available and versatile material, are amidst such sorbents. These materials are capable of interlayer and surface adsorption of carbon dioxide. In addition, their modification allows to improve carbon dioxide adsorption capabilities even more. The aim of the review is to discuss the prospective of the most widely available clay minerals in the Baltic States for large-scale carbon dioxide emission reduction and to suggest suitable approaches for clay modification to improve carbon dioxide adsorption capacity.
Editorial for Special Issue “Water within Minerals Processing”
Authors: Corin Kirsten , Smart Mariette , Manono Malibongwe
Published: March 2022

The products of mining are key to the technology development of the future [...]
Applications of Radial Basis Functional Link Networks in the Exploration for Lala Copper Deposits in Sichuan Province, China
Authors: Lv Xiumei , Yang Wangdong , Liu Xiaoning , Wang Gongwen
Published: March 2022

The Lala copper area in Huili County, Sichuan Province, China, is favored by superior regional metallogenic geological conditions due to its location in an extremely important copper–iron metallogenic belt in southwest China, and it has witnessed the formation of a series of unique iron–copper deposits following the superposition of multiple tectonic events. In recent years, major mineral exploration breakthroughs have been achieved in the deep and peripheral zones of this area. Using the Lala copper mining area in Sichuan as an example, this paper describes metallogenic prediction research carried out based on multivariate geoscience information (geological information, geophysics, geochemistry, and remote sensing data) and the application of geographic information system (GIS) technology and the radial basis function neural network (RBFLN) model. The five specific aspects covered in this paper are as follows: (1) we collected geology–geophysics–geochemistry remote sensing data and other information, adopted GIS technology to extract multivariate geoscience ore-forming anomaly information, and established a geoscience prospecting information database; (2) we applied the RBFLN algorithm for information on integrated analysis of ore-forming anomalies in the study area; (3) we applied a statistical method to divide the threshold value to delineate favorable ore-prospecting target areas; (4) we applied three-dimensional (3D) visualization technology, through which sample assistance was verified, to evaluate the performance of the RBFLN model; and (5) the results revealed that the RBFLN model can integrate multivariate and multi-type geoscience information and effectively predict metallogenic prospective areas and delineate favorable target areas. The metallogenic prediction method based on RBFLN technology provides a scientific basis for the exploration and deployment of minerals in the study area. It is obvious that the methods to predict and evaluate mineral resources are developing towards model integration and information intelligent analysis.
Natural Radionuclide Levels and Radiological Hazards of Khour Abalea Mineralized Pegmatites, Southeastern Desert, Egypt
Authors: Abd El Rahman Reham , Taalab Sherif , Al Full Zainab , Mohamed Mostafa , Sayyed M. , Almousa Nouf , Hanfi Mohamed
Published: March 2022

Arranged from oldest to youngest, the main granitic rock units exposed in Khour Abalea are metagabbros, cataclastic rocks, ophiolitic melange, granitic rocks, pegmatite and lamprophyre dykes. The presence of radioactivity associated with the heavy bearing minerals in construction materials—like granite—increased interest in the extraction process. As it turns out, granitic rocks play an important economic part in the examination of an area’s surroundings. The radionuclide content is measured by using an NaI (Tl)-detector. In the mineralized pegmatites, U (326 to 2667 ppm), Th (562 to 4010 ppm), RaeU (495 to 1544 ppm) and K (1.38 to 9.12%) ranged considerably with an average of 1700 ppm, 2881.86 ppm, 1171.82 ppm and 5.04%, respectively. Relationships among radioelements clarify that radioactive mineralization in the studied pegmatites is magmatic and hydrothermal. A positive equilibrium condition confirms uranium addition to the studied rocks. This study determined 226Ra, 232Th and 40K activity concentrations in pegmatites samples and assessed the radiological risks associated with these rocks. The activity concentrations of 226Ra (13,176 ± 4394 Bq kg−1), 232Th (11,883 ± 5644 Bq kg−1) and 40K (1573 ± 607 Bq kg−1) in pegmatites samples (P) are greater than the global average. The high activity of the mineralized pegmatite is mainly attributed to the presence of uranium mineral (autunite), uranophane, kasolite and carnotite, thorium minerals (thorite, thorianite and uranothorite) as well as accessories minerals—such as zircon and monazite. To assess the dangerous effects of pegmatites in the studied area, various radiological hazard factors (external, internal hazard indices, radium equivalent activity and annual effective dose) are estimated. The investigated samples almost surpassed the recommended allowable thresholds for all of the environmental factors.
One-Step Green Synthesis of Water-Soluble Fluorescent Carbon Dots and Its Application in the Detection of Cu2+
Authors: Sanni Saheed O. , Moundzounga Theo H. G. , Oseghe Ekemena O. , Haneklaus Nils H. , Viljoen Elvera L. , Brink Hendrik G.
Published: March 2022

Renewable biowaste-derived carbon dots have garnered immense interest owing to their exceptional optical, fluorescence, chemical, and environmentally friendly attributes, which have been exploited for the detection of metals, non-metals, and organics in the environment. In the present study, water-soluble fluorescent carbon dots (CDs) were synthesized via facile green microwave pyrolysis of pine-cone biomass as precursors, without any chemical additives. The synthesized fluorescent pine-cone carbon dots (PC-CDs) were spherical in shape with a bimodal particle-size distribution (average diameters of 15.2 nm and 42.1 nm) and a broad absorption band of between 280 and 350 nm, attributed to a π-π* and n-π* transition. The synthesized PC-CDs exhibited the highest fluorescent (FL) intensity at an excitation wavelength of 360 nm, with maximum emission of 430 nm. The synthesized PC-CDs were an excellent fluorescent probe for the selective detection of Cu2+ in aqueous solution, amidst the presence of other metal ions. The FL intensity of PC-CDs was exceptionally quenched in the presence of Cu2+ ions, with a low detection limit of 0.005 μg/mL; this was largely ascribed to Cu2+ ion binding interactions with the enriched surface functional groups on the PC-CDs. As-synthesized PC-CDs are an excellent, cost effective, and sensitive probe for detecting and monitoring Cu2+ metal ions in wastewater.
Improvement of Plant Responses by Nanobiofertilizer: A Step towards Sustainable Agriculture
Authors: Akhtar Nosheen , Ilyas Noshin , Meraj Tehseen Ahmad , Pour-Aboughadareh Alireza , Sayyed R. Z. , Mashwani Zia-ur-Rehman , Poczai Peter
Published: March 2022

Drastic changes in the climate and ecosystem due to natural or anthropogenic activities have severely affected crop production globally. This concern has raised the need to develop environmentally friendly and cost-effective strategies, particularly for keeping pace with the demands of the growing population. The use of nanobiofertilizers in agriculture opens a new chapter in the sustainable production of crops. The application of nanoparticles improves the growth and stress tolerance in plants. Inoculation of biofertilizers is another strategy explored in agriculture. The combination of nanoparticles and biofertilizers produces nanobiofertilizers, which are cost-effective and more potent and eco-friendly than nanoparticles or biofertilizers alone. Nanobiofertilizers consist of biofertilizers encapsulated in nanoparticles. Biofertilizers are the preparations of plant-based carriers having beneficial microbial cells, while nanoparticles are microscopic (1–100 nm) particles that possess numerous advantages. Silicon, zinc, copper, iron, and silver are the commonly used nanoparticles for the formulation of nanobiofertilizer. The green synthesis of these nanoparticles enhances their performance and characteristics. The use of nanobiofertilizers is more effective than other traditional strategies. They also perform their role better than the common salts previously used in agriculture to enhance the production of crops. Nanobiofertilizer gives better and more long-lasting results as compared to traditional chemical fertilizers. It improves the structure and function of soil and the morphological, physiological, biochemical, and yield attributes of plants. The formation and application of nanobiofertilizer is a practical step toward smart fertilizer that enhances growth and augments the yield of crops. The literature on the formulation and application of nanobiofertilizer at the field level is scarce. This product requires attention, as it can reduce the use of chemical fertilizer and make the soil and crops healthy. This review highlights the formulation and application of nanobiofertilizer on various plant species and explains how nanobiofertilizer improves the growth and development of plants. It covers the role and status of nanobiofertilizer in agriculture. The limitations of and future strategies for formulating effective nanobiofertilizer are mentioned.
Risk of Drop-Out from Follow-Up Evaluations for Celiac Disease: Is It Similar for All Patients?
Authors: Tovoli Francesco , Faggiano Chiara , Raiteri Alberto , Giamperoli Alice , Catenaro Teresa , Sansone Vito , Pallotta Dante Pio , Granito Alessandro
Published: March 2022

Background: Celiac disease (CD) follow-up is a relatively underevaluated topic. However, correct adherence to follow-up procedures is central to the early recognition of complicated CD and other conditions typically associated with CD. Establishing whether patients at increased risk of complications follow clinicians’ recommendations has multiple repercussions. Methods: We retrospectively analyzed the records of patients consecutively diagnosed with CD in our outpatient clinic between January 2004 and October 2017 to investigate the factors associated with drop-out from follow-up procedures. Results: Among the 578 patients analyzed, 40 (6.9%) dropped out during the first six months and 272 (50.6%) during the observation period. The median time to drop-out was 7.4 years (95% confidence interval: 6.8–8.0). No factors were associated with early drop-out. Instead, age at diagnosis >40 years (40–59 years, p < 0.001; ≥60 years, p = 0.048) and classical clinical presentation (p = 0.016) were significantly associated with a lower risk of later drop-out. Conclusions: Patients at increased risk of complicated CD are more compliant with follow-up procedures than patients at lower risk, despite being prescribed the same controls. These results indirectly support the hypothesis of tailored follow-up strategies, differentiated according to the risk of complications.
The Association between Non-Alcoholic Fatty Liver Disease (NAFLD) and Advanced Fibrosis with Serological Vitamin B12 Markers: Results from the NHANES 1999–2004
Authors: Li Li , Huang Qi , Yang Linjian , Zhang Rui , Gao Leili , Han Xueyao , Ji Linong , Zou Xiantong
Published: March 2022

Background: There is evidence that vitamin B12 and associated metabolite levels are changed in non-alcoholic fatty liver disease (NAFLD) and non-alcoholic steatohepatitis (NASH); however, their association has been in dispute. Methods: We included 8397 individuals without previous liver condition or excess alcohol intake from the National Health and Nutrition Examination Survey (NHANES) 1999–2004. NAFLD was diagnosed with Fatty Liver Index (FLI) ≥ 60 or USFLI ≥ 30, and participants with advanced fibrosis risks were identified with elevated non-alcoholic fatty liver disease fibrosis score (NFS), fibrosis 4 index (FIB-4), or aspartate aminotransferase (AST)/platelet ratio index (APRI). Step-wide logistic regression adjusting for confounders was used to detect the association between NAFLD or advanced fibrosis with serum vitamin B12, folate, red blood cell folate (RBC folate), homocysteine (HCY), and methylmalonic acid (MMA). Results: The weighted prevalence of NAFLD was 44.2%. Compared with non-NAFLD participants, patients with NAFLD showed significantly increased RBC folate level and RBC counts, decreased serum vitamin B12 and folate, and similar HCY and MMA levels. NAFLD with advanced fibrosis risk had higher MMA and HCY, reduced serum vitamin B12, and similar serum folate and RBC folate levels than NAFLD with low fibrosis risk. Only RBC folate was independently associated with an increased risk of NAFLD (OR (95% CI): 2.24 (1.58, 3.18)). In all participants, MMA (OR: 1.41 (1.10, 1.80)) and HCY (OR: 2.76 (1.49, 5.11)) were independently associated with increased risk for advanced fibrosis. In participants with NAFLD, this independent association still existed (OR: 1.39 (1.04, 1.85) for MMA and 1.95 (1.09, 3.46) for HCY). In all participants, the area under the receiver operating characteristic curve (ROC AUC) on fibrosis was 0.6829 (0.6828, 0.6831) for MMA and 0.7319 (0.7318, 0.7320) for HCY; in participants with NAFLD, the corresponding ROC AUC was 0.6819 (0.6817, 0.6821) for MMA and 0.6926 (0.6925, 0.6928) for HCY. Conclusion: Among vitamin B12-associated biomarkers, RBC folate was independently associated with elevated NAFLD risk, whereas MMA and HCY were associated with increased risk for advanced fibrosis in the total population and NAFLD participants. Our study highlighted the clinical diagnostic value of vitamin B12 metabolites and the possibility that vitamin B12 metabolism could be a therapeutic target for NASH. Further studies using recent perspective data with biopsy proven NASH could be conducted to validate our results.
Development of Therapeutic and Prophylactic Zinc Compositions for Use against COVID-19: A Glimpse of the Trends, Inventions, and Patents
Authors: Imran Mohd , Fatima Waseem , Alzahrani A. Khuzaim , Suhail Nida , Alshammari Mohammed Kanan , Alghitran Abdulrahman A. , Alshammari Fayez Nafea , Ghoneim Mohammed M. , Alshehri Sultan , Shakeel Faiyaz
Published: March 2022

Zinc is an essential nutrient for human health; it is involved in the catalytic, structural, and regulatory functions of the human cellular system. Different compositions of zinc, as well as its pharmaceutically acceptable salts, are available on the market. Recent studies have demonstrated the role of zinc in combating COVID-19. It has been determined that zinc prevents the entry of SARS-CoV-2 into cells by lowering the expression of ACE-2 receptors and inhibiting the RNA-dependent RNA polymerase of SARS-CoV-2. Zinc also prevents the cytokine storm that takes place after the entry of SARS-CoV-2 into the cell, via its anti-inflammatory activity. The authors believe that no study has yet been published that has reviewed the trends, inventions, and patent literature of zinc compositions to treat/prevent COVID-19. Accordingly, this review has been written in order to fill this gap in the literature. The information about the clinical studies and the published patents/patent applications was retrieved from different databases. This review covers patent literature on zinc compositions up to 31 January 2022. Many important patents/patent applications for zinc-based compositions filed by innovative universities and industries were identified. The patent literature revealed zinc compositions in combination with zinc ionophores, antioxidants, antivirals, antibiotics, hydroxychloroquine, heparin, ivermectin, and copper. Most of these studies were supported by clinical trials. The patent literature supports the potential of zinc and its pharmaceutical compositions as possible treatments for COVID-19. The authors believe that countless zinc-based compositions are still unexplored, and there is an immense opportunity to evaluate a considerable number of the zinc-based compositions for use against COVID-19.
Evaluation of the HemoCue® WBC System as a Point of Care Diagnostic Tool for White Blood Cell Quantification in Pinnipeds
Authors: McClain Abby M. , Whitmer Emily R. , Rios Carlos , Jensen Eric D. , Stacy Nicole I. , Johnson Shawn P.
Published: March 2022

Point of care (POC) hematology testing can be valuable in triage and field settings. We assessed the accuracy between the HemoCue® WBC system and two comparative analyzers, as well as the precision of the HemoCue® WBC system in five different pinniped species: Zalophus californianus, Arctocephalus townsendi, Callorhinus urcinus, Phoca vitulina, and Mirounga angustirostris for white blood cell (WBC) quantification. In Zalophus (n = 164; 106 from U.S. Navy Marine Mammal Program (Navy); 58 from The Marine Mammal Center (TMMC)), the HemoCue® was compared to two hematology analyzers, Sysmex Xe-5000 and Vet ABC Plus. In Phoca (n = 50; TMMC), Callorhinus (n = 29; TMMC), Arctocephalus (n = 17; TMMC), and Mirounga (n = 67; TMMC), the HemoCue® was compared to Vet ABC Plus only. Bland–Altman and Passing–Bablok agreement of HemoCue® with Sysmex Xe-5000 and Vet ABC Plus analyzers were good for Zalophus, Arctocephalus, Phoca, and Mirounga but marginal with Callorhinus; bias = 0.56 × 109/L (Zalophus; Navy), −2.13 × 109/L (Zalophus; TMMC), −1.59 × 109/L (Arctocephalus), −2.48 × 109/L 0.917 (Phoca), −0.01 × 109/L (Mirounga), and −6.05 × 109/L (Callorhinus). The coefficient of variation from triplicate runs of samples were within acceptable limits for all species (2.50% ± 1.63 (Zalophus; TMMC), 3.09% ± 2.14 (Arctocephalus), 2.47% ± 1.35 (Callorhinus), 2.88% ± 1.75 (Phoca), and 3.44% ± 2.53 (Mirounga)), respectively. The presence of nucleated red blood cells (nRBC; 1–37 nRBC/100 WBC) did not significantly interfere with WBC counts in Zalophus, Callorhinus, and Phoca at the population level, but their presence should be evaluated at the individual level. The HemoCue® provides an accurate method for WBC quantification with WBC counts up to 30 × 109/L (upper limit of linearity of the analyzer) in Zalophus, Arctocephalus, Phoca, and Mirounga, but is less accurate in Callorhinus, and showed good precision in all species.
Addressing the Data Gaps on Child and Adolescent Tuberculosis
Authors: Verkuijl Sabine , Sekadde Moorine Penninah , Dodd Peter J. , Arinaitwe Moses , Chiang Silvia S. , Brands Annemieke , Viney Kerri , Sismanidis Charalambos , Jenkins Helen E.
Published: March 2022

The burden of tuberculosis (TB) among children and young adolescents (<15 years old) is estimated at 1.1 million; however, only 400,000 are treated for TB, indicating a large gap between the number who are cared for and the number estimated to have TB. Accurate data on the burden of pediatric TB is essential to guide action. Despite several improvements in estimating the burden of pediatric TB in the last decade, as well as enhanced data collection efforts, several data gaps remain, both at the global level, but also at the national level where surveillance systems and collaborative research are critical. In this article, we describe recent advances in data collection and burden estimates for TB among children and adolescents, and the remaining gaps. While data collection continues to improve, burden estimates must evolve in parallel, both in terms of their frequency and the methods used. Currently, at the global level, there is a focus on age-disaggregation of TB notifications, the collection of data on TB-HIV, multi-drug resistant (MDR)-TB and treatment outcomes, as well as estimates of the disease burden. Additional data from national surveillance systems or research projects on TB meningitis, as well as other forms of extra-pulmonary TB, would be useful. We must capitalize on the current momentum in child and adolescent TB to close the remaining data gaps for these age groups to better understand the epidemic and further reduce morbidity and mortality due to TB.
Parasitic Infections in Internationally Adopted Children: A Twelve-Year Retrospective Study
Authors: Chiappini Elena , Paba Teresa , Bestetti Matilde , Galli Luisa
Published: March 2022

Parasitic infections (PIs) are among the most frequent infectious diseases globally. Previous studies reported discrepant results regarding the prevalence of PIs in internationally adopted children (IAC). Data from IAC referred to our paediatric university hospital in 2009–2021 were collected to evaluate the frequency of PIs by the use of stool microscopic examination, antigen assays for Giardia lamblia and Cryptosporidium parvum, and serological tests for Toxocara canis, Strongyloides stercoralis, Schistosoma mansoni, Echinococcus spp., Taenia solium, and Trypanosoma cruzi. Uni- and multivariate logistic regression analyses were performed to evaluate risk factors for PIs and eosinophilia. The proportion of IAC with at least one positive test was 26.83% (640/2385); 2.13% (n = 51) had positive tests for 2 or 3 parasites. A positive assay for helminthic infection was retrieved in 11.07% of children (n = 264), and 17.86% (n = 426) presented with eosinophilia. The most common positive tests were anti-Toxocara canis antibodies (n = 312; 13.8%), followed by positive stool antigen for Giardia lamblia (n = 290; 12.16%), and positive microscopic stool examination for Blastocystis hominis (n = 76; 3.19%). A statistically significant association was found between PIs and region of origin (children from Latin America and Africa were more likely to present PIs than children from Eastern Europe), age 5–14 years, and eosinophilia. No significant association was observed between PIs and gender, vitamin D deficiency, or anemia. In conclusion, PIs are relevant in IAC and an accurate protocol is needed to evaluate IAC once they arrive in their adoptive country.
In Vitro and In Vivo Antiviral Studies of New Heteroannulated 1,2,3-Triazole Glycosides Targeting the Neuraminidase of Influenza A Viruses
Authors: Kutkat Omnia , Kandeil Ahmed , Moatasim Yassmin , Elshaier Yaseen A. M. M. , El-Sayed Wael A. , Gaballah Samir T. , El Taweel Ahmed , Kamel Mina Nabil , El Sayes Mohamed , Ramadan Mohammed A. , El-Shesheny Rabeh , Abdel-Megeid Farouk M. E. , Webby Richard , Kayali Ghazi , Ali Mohamed A.
Published: March 2022

There is an urgent need to develop and synthesize new anti-influenza drugs with activity against different strains, resistance to mutations, and suitability for various populations. Herein, we tested in vitro and in vivo the antiviral activity of new 1,2,3-triazole glycosides incorporating benzimidazole, benzooxazole, or benzotriazole cores synthesized by using a click approach. The Cu-catalyzation strategy consisted of 1,3-dipolar cycloaddition of the azidoalkyl derivative of the respective heterocyclic and different glycosyl acetylenes with five or six carbon sugar moieties. The antiviral activity of the synthesized glycosides against wild-type and neuraminidase inhibitor resistant strains of the avian influenza H5N1 and human influenza H1N1 viruses was high in vitro and in mice. Structure–activity relationship studies showed that varying the glycosyl moiety in the synthesized glycosides enhanced antiviral activity. The compound (2R,3R,4S,5R)-2-((1-(Benzo[d]thiazol-2-ylmethyl)-1H-1,2,3-triazol-4-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate (Compound 9c) had a 50% inhibitory concentration (IC50) = 2.280 µM and a ligand lipophilic efficiency (LLE) of 6.84. The compound (2R,3R,4S,5R)-2-((1-((1H-Benzo[d]imidazol-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate had IC50 = 2.75 µM and LLE = 7.3 after docking analysis with the H5N1 virus neuraminidase. Compound 9c achieved full protection from H1N1 infection and 80% protection from H5N1 in addition to a high binding energy with neuraminidase and was safe in vitro and in vivo. This compound is suitable for further clinical studies as a new neuraminidase inhibitor.
Review on the Synthesis and Therapeutic Potential of Pyrido[2,3-d], [3,2-d], [3,4-d] and [4,3-d]pyrimidine Derivatives
Authors: Campos Joana F. , Besson Thierry , Berteina-Raboin Sabine
Published: March 2022

The objective of this review is to list the structures composed of a pyridopyrimidine moiety which have shown a therapeutic interest or have already been approved for use as therapeutics. We consider all the synthetic protocols to prepare these pyridopyrimidine derivatives. The review is organized into four sections, successively pyrido[2,3-d]pyrimidines, pyrido[3,4-d]pyrimidines, pyrido[4,3-d]pyrimidines and pyrido[3,2-d]pyrimidines. For each compound we present the biological activity and the synthetic route reported. To produce this manuscript, the bibliographic research was done using Reaxys and Scifinder for each kind of pyridopyrimidine.
In Vitro and In Vivo Evaluation of a Cyclic LyP-1-Modified Nanosystem for Targeted Endostatin Delivery in a KYSE-30 Cell Xenograft Athymic Nude Mice Model
Authors: Adeyemi Samson A. , Choonara Yahya E.
Published: March 2022

This work investigated the use of LyP-1 as a homing peptide for p32 receptor targeting on the surface of an endostatin (ENT)-loaded chitosan-grafted nanosystem intended for intracellular delivery of ENT and mitochondrial targeting in a squamous cell carcinoma (SCC) cell line (KYSE-30) model. The angiogenic factors for VEGF-C and MMP2 were assessed with in vivo evaluation of the nanosystem upon ENT release and tumor necrosis in nude mice with a KYSE-30 cell xenograft. The LyP-1-modified nanosystem revealed a three-fold decrease in proliferation at 1000 µg/mL compared with the control and facilitated receptor-mediated cellular uptake and internalization. In addition, targeting of the Lyp-1-functionalized nanosystem to mitochondrial and nuclear proteins in vitro and in vivo was achieved. Up to 60% inhibition of KYSE-30 cell migration was observed and the expressions of VEGF-C and MMP-2 as angiogenic markers were reduced 3- and 2-fold, respectively. A marked reduction in tumor mass was recorded (43.25%) with the control, a 41.36% decrease with the nanoparticles and a 61.01% reduction with the LyP-1-modified nanosystem following treatment in mice. The LyP-1-functionalized nanosystem targeted tumor lymphatics, instigated nuclear rupture and mitochondrial distortion, and decreased cell proliferation and migration with inhibition of VEGF-C and MMP2 expression.
Antimicrobial Peptides as an Alternative for the Eradication of Bacterial Biofilms of Multi-Drug Resistant Bacteria
Authors: Pontes Janaína Teixeira Costa de , Toledo Borges Anna Beatriz , Roque-Borda Cesar Augusto , Pavan Fernando Rogério
Published: March 2022

Bacterial resistance is an emergency public health problem worldwide, compounded by the ability of bacteria to form biofilms, mainly in seriously ill hospitalized patients. The World Health Organization has published a list of priority bacteria that should be studied and, in turn, has encouraged the development of new drugs. Herein, we explain the importance of studying new molecules such as antimicrobial peptides (AMPs) with potential against multi-drug resistant (MDR) and extensively drug-resistant (XDR) bacteria and focus on the inhibition of biofilm formation. This review describes the main causes of antimicrobial resistance and biofilm formation, as well as the main and potential AMP applications against these bacteria. Our results suggest that the new biomacromolecules to be discovered and studied should focus on this group of dangerous and highly infectious bacteria. Alternative molecules such as AMPs could contribute to eradicating biofilm proliferation by MDR/XDR bacteria; this is a challenging undertaking with promising prospects.
Expression of a Stilbene Synthase Gene from the Vitis labrusca x Vitis vinifera L. Hybrid Increases the Resistance of Transgenic Nicotiana tabacum L. Plants to Erwinia carotovora
Authors: Rukavtsova Elena B. , Alekseeva Valeriya V. , Tarlachkov Sergey V. , Zakharchenko Natalia S. , Ermoshin Alexander A. , Zimnitskaya Svetlana A. , Surin Alexey K. , Gorbunova Elena Y. , Azev Viatcheslav N. , Sheshnitsan Sergey S. , Shestibratov Konstantin A. , Buryanov Yaroslav I.
Published: March 2022

‘Isabel’ grape (Vitis labrusca x V. vinifera L. hybrid) is one of the main grape cultivars in Russia and some other countries for processing, due to its vigor, tolerance to the main fungal diseases, high yield and potential for sugar accumulation. The stilbene synthase gene VlvSTS was isolated from the hybrid grape cv. Isabel and cloned into a pSS plant transformation vector under the control of a constitutive 35S RNA double promoter of the cauliflower mosaic virus, CaMV 35SS. VlvSTS-gene containing transgenic tobacco lines were obtained and analyzed. For the first time plants expressing the VlvSTS gene were shown to have an enhanced resistance to the bacterial pathogen Erwinia carotovora subsp. carotovora B15. Transgenic plants were tested for resistance to a number of fungal pathogens. The plants were resistant to the grey mould fungus Botrytis cinerea, but not to the fungi Fusarium oxysporum, F. sporotrichioides, or F. culmorum. According to the results of a high performance liquid chromatography-mass spectrometry analysis, the amount of trans-resveratrol in leaves of transgenic plants with the highest expression of the VlvSTS gene was in a range from 150 to 170 μg/g of raw biomass. Change in the color and a decreased anthocyanin content in the flower corollas of transgenic plants were observed in transgenic lines with the highest expression of VlvSTS. A decrease in total flavonoid content was found in the flower petals but not the leaves of these tobacco lines. High expression of the VlvSTS gene influenced pollen development and seed productivity in transgenic plants. The size of pollen grains increased, while their total number per anther decreased. A decrease in the number of fertile pollen grains resulted in a decreased average weight of a seed boll in transgenic plants.
Realizing the Potential of Camelina sativa as a Bioenergy Crop for a Changing Global Climate
Authors: Neupane Dhurba , Lohaus Richard H. , Solomon Juan K. Q. , Cushman John C.
Published: March 2022

Camelina sativa (L.) Crantz. is an annual oilseed crop within the Brassicaceae family. C. sativa has been grown since as early as 4000 BCE. In recent years, C. sativa received increased attention as a climate-resilient oilseed, seed meal, and biofuel (biodiesel and renewable or green diesel) crop. This renewed interest is reflected in the rapid rise in the number of peer-reviewed publications (>2300) containing “camelina” from 1997 to 2021. An overview of the origins of this ancient crop and its genetic diversity and its yield potential under hot and dry growing conditions is provided. The major biotic barriers that limit C. sativa production are summarized, including weed control, insect pests, and fungal, bacterial, and viral pathogens. Ecosystem services provided by C. sativa are also discussed. The profiles of seed oil and fatty acid composition and the many uses of seed meal and oil are discussed, including food, fodder, fuel, industrial, and medical benefits. Lastly, we outline strategies for improving this important and versatile crop to enhance its production globally in the face of a rapidly changing climate using molecular breeding, rhizosphere microbiota, genetic engineering, and genome editing approaches.
Synthesis of Rigid Polyurethane Foams Incorporating Polyols from Chemical Recycling of Post-Industrial Waste Polyurethane Foams
Authors: Amundarain Izotz , Miguel-Fernández Rafael , Asueta Asier , García-Fernández Sara , Arnaiz Sixto
Published: March 2022

The preparation and characteristics of rigid polyurethane foams (RPUFs) synthesized from polyols obtained by glycolysis of post-industrial waste RPUFs have been studied. More precisely, waste rigid foams that have been chemically recycled by glycolysis in this work are industrially produced pieces for housing and bracket applications. The glycolysis products have been purified by vacuum distillation. The physicochemical properties of the polyols, such as hydroxyl value, acid value, average molecular weight (Mn) and viscosity have been analyzed. The chemical structure and thermal stability of the polyols have been studied by means of FTIR and TGA, respectively. Partial substitution of the commercial polyol (up to 15 wt.%) by the recycled polyols increases the reactivity of the RPUFs synthesis, according to short characteristic times during the foaming process along with more exothermic temperature profiles. Foams formulated with recycled polyols have a lower bulk density (88.3–96.9 kg m−3) and smaller cell sizes compared to a conventional reference RPUF. The addition of recycled polyols (up to 10 wt.%) into the formulation causes a slight decrease in compressive properties, whereas tensile strength and modulus values increase remarkably.
Modeling the Enhanced Efficacy and Curing Depth of Photo-Thermal Dual Polymerization in Metal (Fe) Polymer Composites for 3D Printing
Authors: Lin Jui-Teng , Lee Yi-Ze , Lalevee Jacques , Kao Chia-Hung , Lin Kuan-Han , Cheng Da-Chuan
Published: March 2022

This article presents, for the first time, the efficacy and curing depth analysis of photo-thermal dual polymerization in metal (Fe) polymer composites for 3D printing of a three-component (A/B/M) system based on the proposed mechanism of our group, in which the co initiators A and B are Irgacure-369 and charge–transfer complexes (CTC), respectively, and the monomer M is filled by Fe. Our formulas show the depth of curing (Zc) is an increasing function of the light intensity, but a decreasing function of the Fe and photoinitiator concentrations. Zc is enhanced by the additive [B], which produces extra thermal radical for polymerization under high temperature. The heat (or temperature) increase in the system has two components: (i) due to the light absorption of Fe filler and (ii) heat released from the exothermic photopolymerization of the monomer. The heat is transported to the additive (or co-initiator) [B] to produce extra radicals and enhance the monomer conversion function (CF). The Fe filler leads to a temperature increase but also limits the light penetration, leading to lower CF and Zc, which could be overcome by the additive initiator [B] in thick polymers. Optimal Fe for maximal CF and Zc are explored theoretically. Measured data are analyzed based on our derived formulas.
Polyhydroxylated Nanosized Graphite as Multifunctional Building Block for Polyurethanes
Authors: Rubino Lucia , Torrisi Giulio , Brambilla Luigi , Rubino Luca , Ortenzi Marco Aldo , Galimberti Maurizio , Barbera Vincenzina
Published: March 2022

Polyurethane nanocomposites were prepared with a nanosized high surface area graphite (HSAG) functionalized on its edges with hydroxyl groups as a building block. Edge functionalization of HSAG was obtained through reaction with KOH. The addition of OH groups was demonstrated by means of infrared (FTIR) and thermogravimetric analysis (TGA), and the Boehm titration allowed estimation of a level of about 5.0 mmolOH/gHSAG. Results from wide-angle X-ray diffraction (WAXD) and Raman spectroscopy suggested that functionalization of the graphene layers occurred on the edges. The evaluation of the Hansen solubility parameters of G-OH revealed a substantial increase of δP and δH parameters with respect to HSAG. In line with these findings, homogeneous and stable dispersions of G-OH in a polyol were obtained. PU were prepared by mixing a dispersion of G-OH in cis-1,4-butenediol with hexamethylene diisocyanate. A model reaction between catechol, 1,4-butanediol, and hexamethylene diisocyanate demonstrated the reactivity of hydroxylated aromatic rings with isocyanate groups. PU-based G-OH, characterized with WAXD and differential scanning calorimetry (DSC), revealed lower Tg, higher Tc, Tm, and crystallinity than PU without G-OH. These results could be due to the higher flexibility of the polymer chains, likely a consequence of the dilution of the urethane bonds by the carbon substrate. Hence, G-OH allowed the preparation of PU with a larger temperature range between Tg and Tm, with potential positive impact on material applications. The model reaction between butylisocyanate and 1-butanol revealed that HSAG and G-OH promote efficient formation of the urethane bond, even in the absence of a catalyst. The effect of high surface area carbon on the nucleophilic oxygen attack to the isocyanate group can be hypothesized. The results here reported lead us to comment that a reactive nanosized sp2 carbon allotrope, such as G-OH, can be used as a multifunctional building block of PU. Indeed, G-OH is a comonomer of PU, a promoter of the polymerization reaction, and can definitely act as reinforcing filler by tuning its amount in the final nanocomposite leading to highly versatile materials. The larger temperature range between Tg and Tm, together with the presence of G-OH acting as a reinforcing agent, could allow the production of piezoresistive sensing, shape-memory PU with good mechanical features.
All-Atom Molecular Dynamics Simulations on a Single Chain of PET and PEV Polymers
Authors: Sangkhawasi Mattanun , Remsungnen Tawun , Vangnai Alisa S. , Poo-arporn Rungtiva P. , Rungrotmongkol Thanyada
Published: March 2022

Polyethylene vanillic (PEV), a bio-based material, has mechanical and thermal properties similar to polyethylene terephthalate (PET), the most common polymer used in industries. The present study aimed to investigate and compare their structural dynamics and physical data using a computational approach. The simple model of a single-chain polymer containing 100 repeating units was performed by all-atom molecular dynamics (MD) simulations with refined OPLS–AA force field parameters. As a result, the flexibility of the PEV structure was greater than that of PET. PET and PEV polymers had the predicted glass transition temperature Tg values of approximately 345 K and 353 K, respectively. PEV showed a slightly higher Tg than PET, consistent with current experimental evidence.
Study of the Two-Phase Flow and Wear of a Pump with Mixed-Size Particles
Authors: Li Yi , Zhuang Long , Jiang Zhongqian
Published: March 2022

This paper used a combination of numerical simulations and experiments to study the hydraulic performance and the wear law of a centrifugal pump when conveying mixed particle sizes. The numerical simulation was based on the Discrete Phase Model (DPM). The model was used to complete the mutual coupling between the solid particles and the flow field as well as the calculation of wall wear. The results show that under the same mass concentration, the head and the efficiency of the centrifugal pump were significantly improved with an increase in the small particle composition. Compared with transporting single-sized large particles, the wear law of the mixed particle size on the flow parts changed greatly. The addition of a certain number of small-sized particles to large-sized particles aggravated the wear of the impeller, but when the small particles occupied a relatively high proportion, the wear area of the impeller was reduced even smaller than that for the transportation of single-sized large particles.
Technical and Environmental Feasibility Study of the Co-Production of Crude Oil and Electrical Energy from Geothermal Resources: First Field Trial in Colombia
Authors: Céspedes Santiago , Cano Natalia A. , Foo Gordon , Jaramillo David , Martinez Daniel , Gutiérrez Manuel , Pataquiba Javier , Rojas Juan , Cortés Farid B. , Franco Camilo A.
Published: March 2022

In the oil and gas industry, there has not been a consistent, concerted effort to reduce global greenhouse gas (GHG) emissions across the supply chain. In addressing this challenge, this study evaluates the potential GHG emissions reduction that may be realized through deployment of a geothermal power co-production system in two Colombian oil fields, compared to a base case where energy needs are derived through non-renewable sources such as gas and diesel. These geothermal power co-production systems make use of organic Rankine cycle (ORC) engines to convert the heat from produced oilfield fluids into electrical energy. The energy potential of this resource is evaluated through the exergy concept, and a life cycle analysis is implemented to calculate the carbon footprint using the Intergovernmental Panel on Climate Change (IPCC) 2013 methodology. In the two oil fields of interest, OFA and OFB, the results show a maximum potential energy production of 2260 kWe for OFA and 657 kWe for OFB. The co-production of crude oil and electrical energy from geothermal resources suggests a possible a carbon footprint reduction of 19% and 11% for OFA and OFB, respectively, when compared to conventional power systems. In addition, four emissions scenarios are assessed where the current energy sources in these oil fields are substituted by gas, diesel, co-generated geothermal power, or a combination of the three while maintaining the average power output in each field. The highest carbon footprint reduction is found in Scenario 1, which replaces 100% of the liquid fuel consumption with purchased gas (gas provided by a third party and treated outside the system’s limits), thereby achieving carbon footprint reductions up to 54% for OFB. This research opens the prospect for the use of renewable energies in the oil and gas industry.
Life Cycle Assessment of Existing and Alternative Options for Municipal Solid Waste Management in Saint Petersburg and the Leningrad Region, Russia
Authors: Zaikova Anna , Vinitskaia Natalia , Deviatkin Ivan , Havukainen Jouni , Horttanainen Mika
Published: March 2022

A waste reform was recently introduced in Russia to divert waste from landfills. To help advance the reform, this paper presents a life cycle assessment of the municipal solid waste management system in Russia’s second largest city—Saint Petersburg—and its neighboring Leningrad region. Five scenarios were evaluated: the current state of the system (S0), its expected post-reform state in 2024 (S1), and its state improved by increased landfill gas collection (S2), by increased waste incineration (S3), and by separate collection of waste (S4). The environmental impact was assessed in terms of climate change, acidification, eutrophication, and abiotic resource depletion (fossil fuels). The results showed an overall reduction in the environmental impact of the waste management system across all impact categories and all scenarios studied. The largest reduction in all impact categories (except abiotic resource depletion) was achieved through source separation of municipal solid waste. Particularly, global warming potential was reduced from 0.328 kg CO2-eq./kg waste generated in S0 to 0.010 kg CO2-eq./kg waste in S4. Regarding abiotic resource depletion potential (fossil fuels), the incineration scenario is the most beneficial, since it reduces the impact by 573%.