bluuebunny/crossref_metadata_2025 huggingface dataset:
Transcriptomic Insights into the Diversity and Evolution of Myxozoa (Cnidaria, Endocnidozoa) Toxin-like Proteins
Authors: Xiao Bin , Guo Qingxiang , Zhai Yanhua , Gu Zemao
Published: April 2022

Myxozoa is a speciose group of endoparasitic cnidarians that can cause severe ecological and economic effects. Their cnidarian affinity is affirmed by genetic relatedness and the presence of nematocysts, historically called “polar capsules”. Previous studies have revealed the presence of toxin-like proteins in myxozoans; however, the diversity and evolution of venom in Myxozoa are not fully understood. Here, we performed a comparative analysis using the newly sequenced transcriptomes of five Myxobolidae species as well as some public datasets. Toxin mining revealed that myxozoans have lost most of their toxin families, while most species retained Kunitz, M12B, and CRISP, which may play a role in endoparasitism. The venom composition of Endocnidozoa (Myxozoa + Polypodium) differs from that of free-living cnidarians and may be influenced by ecological and environmental factors. Phylogenetic analyses showed that toxin families of myxozoans and free-living cnidarians were clustered into different clades. Selection analyses showed that purifying selection was the dominant evolutionary pressure in toxins, while they were still influenced by episodic adaptive selection. This suggests that the potency or specificity of a particular toxin or species might increase. Overall, our findings provide a more comprehensive framework for understanding the diversity and evolution of Myxozoa venoms.
The Impact of SARS-CoV-2 Infection on Premature Birth—Our Experience as COVID Center
Authors: Bobei Tina-Ioana , Haj Hamoud Bashar , Sima Romina-Marina , Gorecki Gabriel-Petre , Poenaru Mircea-Octavian , Olaru Octavian-Gabriel , Ples Liana
Published: April 2022

Information about the impact of SARS-CoV-2 infection on pregnant women is still limited and raises challenges, even as publications are increasing rapidly. The aim of the present study was to determine the impact of SARS-CoV-2 infection on preterm birth pregnancies. We performed a prospective, observational study in a COVID-only hospital, which included 34 pregnant women with SARS-CoV-2 infection and preterm birth compared with a control group of 48 healthy women with preterm birth. The rate of cesarean delivery was 82% in the study group versus 6% for the control group. We observed a strong correlation between premature birth and the presence of COVID-19 symptoms (cough p = 0.029, fever p = 0.001, and chills p = 0.001). The risk for premature birth is correlated to a lower value of oxygen saturation (p = 0.001) and extensive radiologic pulmonary lesions (p = 0.025). The COVID-19 pregnant women with preterm delivery were older, and experienced an exacerbation of severe respiratory symptoms, decreased saturation of oxygen, increased inflammatory markers, severe pulmonary lesions and decreased lymphocytes.
Quality of Life Assessment for Tonsillar Infections and Their Treatment
Authors: Hackenberg Berit , Büttner Matthias , Schöndorf Michelle , Strieth Sebastian , Schramm Wendelin , Matthias Christoph , Gouveris Haralampos
Published: April 2022

Background and Objectives: Tonsillar infections are a common reason to see a physician and lead to a reduction in the patients’ health-related quality of life (HRQoL). HRQoL may be an important criterion in decision science and should be taken into account when deciding when to perform tonsillectomy, especially for chronic tonsillitis. The aim of this study was to determine the health utility for different states of tonsillar infections. Materials and Methods: Hospitalized patients with acute tonsillitis or a peritonsillar abscess were asked about their HRQoL with the 15D questionnaire. Patients who had undergone tonsillectomy were reassessed six months postoperatively. Results: In total, 65 patients participated in the study. The health states of acute tonsillitis and peritonsillar abscess had both a utility of 0.72. Six months after tonsillectomy, the mean health utility was 0.95. Conclusions: Our study confirms a substantial reduction in utility due to tonsillar infections. Tonsillectomy significantly improves the utility and therefore HRQoL six months after surgery.
Magnetic Core-Shell Iron Oxides-Based Nanophotocatalysts and Nanoadsorbents for Multifunctional Thin Films
Authors: Muşat Viorica , Stănică Nicolae , Anghel Elena Maria , Atkinson Irina , Culiţă Daniela Cristina , Poloşan Silviu , Crintea (Căpăţână) Lenuţa , Cantaragiu Ceoromila Alina , Buruiană Cristian-Teodor , Carp Oana
Published: April 2022

In recent years, iron oxides-based nanostructured composite materials are of particular interest for the preparation of multifunctional thin films and membranes to be used in sustainable magnetic field adsorption and photocatalysis processes, intelligent coatings, and packing or bio-medical applications. In this paper, superparamagnetic iron oxide (core)-silica (shell) nanoparticles suitable for thin films and membrane functionalization were obtained by co-precipitation and ultrasonic-assisted sol-gel methods. The comparative/combined effect of the magnetic core co-precipitation temperature (80 and 95 °C) and ZnO-doping of the silica shell on the photocatalytic and nano-sorption properties of the resulted composite nanoparticles were investigated by ultraviolet-visible (UV-VIS) spectroscopy monitoring the discoloration of methylene blue (MB) solution under ultraviolet (UV) irradiation and darkness, respectively. The morphology, structure, textural, and magnetic parameters of the investigated powders were evidenced by scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy, Brunauer–Emmett–Teller (BET) measurements, and saturation magnetization (vibrating sample magnetometry, VSM). The intraparticle diffusion model controlled the MB adsorption. The pseudo- and second-order kinetics described the MB photodegradation. When using SiO2-shell functionalized nanoparticles, the adsorption and photodegradation constant rates are three–four times higher than for using starting core iron oxide nanoparticles. The obtained magnetic nanoparticles (MNPs) were tested for films deposition.
Direct Observation of Cu Clusters and Dislocation Loops by Cs-Corrected STEM in Fe-0.6wt%Cu Alloy Irradiated in BR2
Authors: Watanabe Hideo , Tanaka Tomonari , Turu Takuya , Kamada Yasuhiro
Published: April 2022

The neutron irradiation of Fe-based fusion and fission reactor materials leads to an increase in ductile-to-brittle transition temperature with a decrease in upper shelf energy. It is well known that Cu content has a strong influence on the embrittlement phenomenon, as Cu-rich clusters (CRPs) are thought to be directly responsible for embrittlement. In contrast, mechanical property studies for steels with different Cu levels exhibit dominant matrix defects in the embrittlement of both low-Cu steels and high-Cu steels at high fluences. To determine the effects of dislocation loops and CRPs on radiation hardening in those steels, neutron irradiation was conducted on Fe-0.6wt%Cu alloy. The neutron irradiation was performed in BR2 at 290 °C up to a dose of 4.1 × 1024 n/m2. After irradiation, the microstructure was observed and analyzed by spherical aberration-corrected transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) combined with X-ray energy-dispersive spectroscopy, using a JEOL ARM200FC. This technique enabled simultaneous observation of ~10 nm CRPs and dislocation loops. Additional high-voltage electron irradiation was performed at room temperature, and the dislocation loops were identified as interstitial-type dislocation loops. Radiation-induced hardening due to neutron irradiation was estimated by measuring the size and density of the dislocation loops and the CRPs. These results suggest that simultaneous observation of dislocation loops and CRPs using the Cs-corrected STEM with EDS analysis is essential for the study of radiation-induced hardening in Fe-based alloys.
Transformations of the Microstructure and Phase Compositions of Titanium Alloys during Ultrasonic Impact Treatment Part II: Ti-6Al-4V Titanium Alloy
Authors: Panin Alexey , Dmitriev Andrey , Nikonov Anton , Perevalova Olga , Kazantseva Lyudmila , Bakulin Alexander , Kulkova Svetlana
Published: April 2022

Experimental and theoretical studies enabled the reveal of patterns of the microstructure formation in the surface layer of Ti-6Al-4V titanium alloy subjected to ultrasonic impact treatment. The mixed amorphous and nanocrystalline structure of the 200 nm thick uppermost surface layer of titanium dioxide TiO2 was demonstrated using transmission electron microscopy. The 5 µm thick intermediate layer containing nanocrystalline α grains, and the 50–60 µm thick lower layer containing fragmented α-Ti grains with retained β phase were also observed. The refinement of the β-Ti phase during ultrasonic impact treatment was accompanied by the formation of the orthorhombic (α″) martensitic phase. Molecular dynamics simulation of strains of a vanadium-doped titanium crystallite subjected to ultrasonic impact treatment revealed the formation of striped dislocation substructures as well as the development of reversible β→α phase transformations. Ab initio calculations of the atomic structure of V-doped Ti crystallites containing α, β or α″ phases of titanium were carried out. On the basis of the results of the experimental observations, a molecular dynamics simulation and ab initio calculations a mechanism was proposed, which associated the development of the strain-induced β→α″ phase transformations in Ti-6Al-4V alloy with the presence of oxygen. The role of the electronic subsystem in the development of the strain-induced phase transformations was discussed.
Study on the Effect of Milling Surface Plastic Deformation on Fatigue Performance of 20Cr and TC17 Specimens
Authors: Li Xun , Guo Zhiyuan , Yang Shenliang , Zhang Hongbin , Wang Ziming
Published: April 2022

In addition to the micro-topography of machined surfaces, plastic deformation is an important factor affecting the machined surface integrity and the fatigue performance of specimens. For 20Cr and TC17 materials, the effect law of milling surface plastic deformation on high- and low-cycle fatigue performance of specimens was studied. Experimental results show that the effect law of milling surface plastic deformation on high- and low-cycle fatigue performance of specimens is different. When the high-cycle fatigue life is about 2 × 105 cycles, severe surface plastic deformation can increase the maximum stress suffered by TC17 specimens from 1060 MPa to 1080 MPa; when the low-cycle fatigue life is about 6 × 104 cycles, severe surface plastic deformation can reduce the maximum stress suffered by 20Cr specimens from 680 MPa to 660 MPa. Therefore, severe surface plastic deformation can improve the high-cycle fatigue performance and, on the contrary, it has a negative effect on the low-cycle fatigue performance. Combined with the analysis of the surface integrity index and the fatigue fracture topography of specimens, it is concluded that the machined surface plastic deformation significantly reduces the plastic deformation capacity of surface layer material and enhances the stress concentration phenomenon caused by the surface micro-topography, so that when a specimen is subjected to a large load, it is very easy to make microcracks appear on the machined surface and form the “over-plastic deformation” phenomenon, resulting in a sharp decrease in the low-cycle fatigue performance of specimens. This suggests that the plastic deformation degree of machined surfaces needs to be optimized depending on the magnitude of the working load and the micro-topography.
Diurnal Interplay between Epithelium Physiology and Gut Microbiota as a Metronome for Orchestrating Immune and Metabolic Homeostasis
Authors: Martínez-García Juan Jose , Rainteau Dominique , Humbert Lydie , Lamaziere Antonin , Lesnik Philippe , Chamaillard Mathias
Published: April 2022

The behavior and physiology of most organisms are temporally coordinated and aligned with geophysical time by a complex interplay between the master and peripheral clocks. Disruption of such rhythmic physiological activities that are hierarchically organized has been linked to a greater risk of developing diseases ranging from cancer to metabolic syndrome. Herein, we summarize the molecular clockwork that is employed by intestinal epithelial cells to anticipate environmental changes such as rhythmic food intake and potentially dangerous environmental stress. We also discuss recent discoveries contributing to our understanding of how a proper rhythm of intestinal stem cells may achieve coherence for the maintenance of tissue integrity. Emerging evidence indicates that the circadian oscillations in the composition of the microbiota may operate as an important metronome for the proper preservation of intestinal physiology and more. Furthermore, in this review, we outline how epigenetic clocks that are based on DNA methylation levels may extensively rewire the clock-controlled functions of the intestinal epithelium that are believed to become arrhythmic during aging.
Suppressive Effect of Soil Microbiomes Associated with Tropical Fruit Trees on Meloidogyne enterolobii
Authors: Rashidifard Milad , Fourie Hendrika , Ashrafi Samad , Engelbrecht Gerhard , Elhady Ahmed , Daneel Mieke , Claassens Sarina
Published: April 2022

Plant-parasitic nematodes are one of the main biotic factors limiting agricultural production worldwide, with root-knot nematodes (Meloidogyne spp.) being the most damaging group. This study was conducted to evaluate the efficacy of soil microbiomes, associated with various subtropical fruit trees, on the management of a Meloidogyne enterolobii population. Of 14 soil microbiomes tested for nematode suppression, 9 samples in the first experiment and 10 samples in the repeat experiment had significantly (p ≤ 0.05) lower numbers of eggs and J2 compared to the untreated control. The highest nematode suppression was recorded for SA12 extracted from a papaya orchard with a 38% reduction in the nematode population density. In addition, the presence of some bacteria (Bacillus aryabhattai, B. funiculus and B. simplex) and fungi (Metarhizium marquandii, Acremonium sp. and Mortierella sp.) was correlated to a higher suppression potential in some samples. Substantial variations were observed for the diversity of bacterial and fungal isolates among the samples collected from various crop hosts and regions. This suggests that the nematode suppression potential of different soil microbiomes highly depends on the abundance and diversity of fungal and bacterial strains present in the soil. The study confirmed that among all variables, soil dryness, pH, Fe, Zn, organic matter, altitude, and crop cultivar strongly influenced the soil microbial composition.
Socialization of Providencia stuartii Enables Resistance to Environmental Insults
Authors: Lopes Julie , Tetreau Guillaume , Pounot Kevin , El Khatib Mariam , Colletier Jacques-Philippe
Published: April 2022

Providencia stuartii is a highly social pathogen responsible for nosocomial chronic urinary tract infections. The bacterium indeed forms floating communities of cells (FCC) besides and prior-to canonical surface-attached biofilms (SAB). Within P. stuartii FCC, cells are riveted one to another owing to by self-interactions between its porins, viz. Omp-Pst1 and Omp-Pst2. In pathophysiological conditions, P. stuartii is principally exposed to high concentrations of urea, ammonia, bicarbonate, creatinine and to large variations of pH, questioning how these environmental cues affect socialization, and whether formation of SAB and FCC protects cells against those. Results from our investigations indicate that FCC and SAB can both form in the urinary tract, endowing cells with increased resistance and fitness. They additionally show that while Omp-Pst1 is the main gateway allowing penetration of urea, bicarbonate and ammonia into the periplasm, expression of Omp-Pst2 enables resistance to them.
Whole Genome Sequence Analysis of a Novel Apilactobacillus Species from Giant Honeybee (Apis dorsata) Gut Reveals Occurrence of Genetic Elements Coding Prebiotic and Probiotic Traits
Authors: Ahmad Waqar , Khaliq Shazia , Akhtar Nasrin , El Arab Jamilah , Akhtar Kalsoom , Prakash Satya , Anwar Munir A. , Munawar Nayla
Published: April 2022

Apilactobacillus spp. are classified as obligate fructophilic lactic acid bacteria (FLAB) that inhabit fructose-rich niches such as honeybee gut. Lactic acid bacteria are an important component of the gut microbiome and play a crucial role in maintaining gut health. In this study, a new FLAB strain HBW1, capable of producing glucan-type exopolysaccharide, was isolated from giant honeybee (Apis dorsata) gut and subjected to whole genome sequencing (WHS) to determine its health-beneficial traits. The genome size of the isolate was 1.49 Mb with a GC content of 37.2%. For species level identity, 16S rDNA sequence similarity, genome to genome distance calculator (dDDH), and average nucleotide identity (ANI) values were calculated. Phylogenetic analysis showed that the isolate HBW1 belongs to the Apilactobacillus genus. The dDDH and ANI values in comparison with closely clustered Apilactobacillus kunkeei species were 52% and 93.10%, respectively. Based on these values, we concluded that HBW1 is a novel species of Apilactobacillus, and we propose the name Apilactobacillus waqarii HBW1 for it. Further, WHS data mining of HBW1 revealed that it harbors two glucosyltransferase genes for prebiotic glucan-type exopolysaccharide synthesis. Moreover, chaperon (clp) and methionine sulfoxide reductase (msrA, msrB, and msrC) genes as well as nutritional marker genes for folic acid (folD) and riboflavin biosynthesis (rib operon), important for conferring probiotic properties, were also detected. Occurrence of these genetic traits make HBW1 an excellent candidate for application to improve gut function.
Salmonella Enteritidis GalE Protein Inhibits LPS-Induced NLRP3 Inflammasome Activation
Authors: Huang Tingting , Gu Dan , Guo Yaxin , Li Ang , Kang Xilong , Jiao Xinan , Pan Zhiming
Published: April 2022

Microbial infection can trigger the assembly of inflammasomes and promote secretion of cytokines, such as IL-1β and IL-18. It is well-known that Salmonella modulates the activation of NLRC4 (NLR family CARD domain-containing protein 4) and NLRP3 (NLR family pyrin domain-containing 3) inflammasomes, however the mechanisms whereby Salmonella avoids or delays inflammasome activation remain largely unknown. Therefore, we used Salmonella Enteritidis C50336ΔfliC transposon library to screen for genes involved in modulating inflammasomes activation. The screen revealed the galactose metabolism-related gene galE to be essential for inflammasome activation. Here, we found that inflammasome activation was significantly increased in J774A.1 cells or wild-type bone marrow-derived macrophages (BMDMs) during infection by ΔfliCΔgalE compared to cells infected with ΔfliC. Importantly, we found that secretion of IL-1β was Caspase-1-dependent, consistent with canonical NLRP3 inflammasome activation. Furthermore, the virulence of ΔfliCΔgalE was significantly decreased compared to ΔfliC in a mouse model. Finally, RNA-seq analysis showed that multiple signaling pathways related to the inflammasome were subject to regulation by GalE. Taken together, our results suggest that GalE plays an important role in the regulatory network of Salmonella evasion of inflammasome activation.
The Use of Hydrogen as a Potential Reductant in the Chromite Smelting Industry
Authors: Davies Jamey , Paktunc Dogan , Ramos-Hernandez José Juan , Tangstad Merete , Ringdalen Eli , Beukes Johan P. , Bessarabov Dmitri G. , Du Preez Stephanus P.
Published: April 2022

The chromium (Cr) content of stainless steel originates from recycled scrap and/or ferrochrome (FeCr), which is mainly produced by the carbothermic reduction of chromite ore. Ever-increasing pressure on FeCr producers to curtail carbon emissions justifies migration from traditional FeCr production routes. The interaction between hydrogen and chromite only yields water, foregoing the generation of significant volumes of CO-rich off-gas during traditional smelting procedures. For this reason, the use of hydrogen as a chromite reductant is proposed. In addition to thermodynamic modelling, the influence of temperature, time, and particle size on the reduction of chromite by hydrogen was investigated. It was determined that, at the explored reduction parameters, the iron (Fe)-oxides presented in chromite could be metalized and subsequently removed by hot-acid leaching. The Cr-oxide constituency of chromite did not undergo appreciable metalization. However, the removal of Fe from the chromite spinel allowed the formation of eskolaite with the composition of (Cr1.4Al0.6)O3 in the form of an exsolved phase, which may adversely affect the reducibility of chromite. The study includes the limitations of incorporating hydrogen as a reductant into existing FeCr production infrastructure and proposes possible approaches and considerations.
Impacts of Surface Water on Windborne Lead Dispersion from the Zinc Plant Leach Residue in Kabwe, Zambia
Authors: Nakamura Shinsaku , Igarashi Toshifumi , Uchida Yoshitaka , Ito Mayumi , Hirose Kazuyo , Sato Tsutomu , Mufalo Walubita , Chirwa Meki , Nyambe Imasiku , Nakata Hokuto , Nakayama Shouta , Ishizuka Mayumi
Published: April 2022

Effects of the water content of ground surface on windborne lead (Pb) dispersion from the zinc (Zn) leach residue site at the Kabwe mine, Zambia, were simulated. The Pb-bearing Zn plant leach residue site was selected as the source of the dispersion, and water conditions of the surface of the source were evaluated by the modified normalized difference water index (MNDWI) under the actual weather conditions in the year 2019. The MNDWI was calculated based on Sentinel-2 datasets, which were acquired in the year 2019. The index was used for monitoring the surface condition of the source necessary for simulating Pb dispersion, because the higher surface water content reduces the intensity of windborne source. The results showed that the wind speeds and directions had huge impacts on Pb dispersion when the MNDWI had negative values, and that the dispersion was inhibited when the MNDWI had positive values. These indicate that the water content of the surface is sensitive to dispersion, and that MNDWI is an effective parameter that expresses the source strength.
High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy for the Speciation of Fe in Aerosol Samples
Authors: Natori Sachika , Kurisu Minako , Kawamura Naomi , Takahashi Yoshio
Published: April 2022

In this study, we compared the high-energy resolution X-ray fluorescence X-ray absorption near-edge structure (HERFD-XANES) and normal XANES spectra of various iron (Fe) species and Fe in atmospheric aerosol samples to explore the advantages of Fe K-edge HERFD-XANES for Fe speciation in aerosols using the linear combination fitting (LCF) of XANES spectra. We also conducted Fe extraction experiments to validate the LCF-XANES. In the HERFD-XANES spectra, the pre-edge region showed specific structures absent in normal XANES. HERFD-XANES also produced more distinctive shoulders within each spectrum than normal XANES. HERFD-XANES was applied to an aerosol sample (MT21-S2) collected in Tokyo, Japan. Normal XANES identified ferrihydrite, biotite, and montmorillonite, whereas HERFD-XANES clearly detected goethite as a fourth component. Normal XANES did not distinguish between ferrihydrite and goethite in LCF because of their similar structures. A similar trend was observed in the pre-edge region, and the Fe extraction experiment result was consistent with the LCF result in the pre-edge region. Thus, LCF of HERFD-XANES, in particular for the pre-edge region, can be a powerful tool for Fe speciation in aerosols.
Development, In-Vitro Characterization and Preclinical Evaluation of Esomeprazole-Encapsulated Proniosomal Formulation for the Enhancement of Anti-Ulcer Activity
Authors: Mohanty Dibyalochan , Zafar Ameeduzzafar , Jafar Mohammed , Upadhyay Atul Kumar , Haque Mohammad Akiful , Gupta Jeetendra Kumar , Bakshi Vasudha , Ghoneim Mohammed M. , Alshehri Sultan , Jahangir Mohammed Asadullah , Ansari Mohammed Javed
Published: April 2022

Objective: The present study aimed to develop and optimize esomeprazole loaded proniosomes (EZL-PNs) to improve bioavailability and therapeutic efficacy. Method: EZL-PNs formulation was developed by slurry method and optimized by 33 box-Bhekhen statistical design software. Span 60 (surfactant), cholesterol, EZL concentration were taken as independent variables and their effects were evaluated on vesicle size (nm), entrapment efficiency (%, EE) and drug release (%, DR). Furthermore, optimized EZL-PNs (EZL-PNs-opt) formulation was evaluated for ex vivo permeation, pharmacokinetic and ulcer protection activity. Result: The EZL-PNs-opt formulation showed 616 ± 13.21 nm of vesicle size, and 81.21 ± 2.35% of EE. EZL-PNs-opt exhibited negative zeta potential and spherical confirmed scanning electron microscopy. EZL-PNs-opt showed sustained release of EZL (95.07 ± 2.10% in 12 h) than pure EZL dispersion. The ex-vivo gut permeation result exhibited a significantly (p < 0.05) enhanced flux than pure EZL. The in vivo results revealed 4.02-fold enhancement in bioavailability and 61.65% protection in ulcer than pure EZL dispersion (43.82%). Conclusion: Our findings revealed that EZL-PNs formulation could be an alternative delivery system of EZL to enhance oral bioavailability and antiulcer activity.
Gene Interaction Network Analysis Reveals IFI44L as a Drug Target in Rheumatoid Arthritis and Periodontitis
Authors: Yadalam Pradeep Kumar , Sivasankari Thilagar , Rengaraj Santhiya , Mugri Maryam H. , Sayed Mohammed , Khan Samar Saeed , Kamil Mona Awad , Bhandi Shilpa , Raj A. Thirumal , Patil Shankargouda , Heboyan Artak
Published: April 2022

Objective: Despite extensive research on periodontitis and rheumatoid arthritis, the underlying molecular connectivity between these condition remains largely unknown. This research aimed to integrate periodontitis and rheumatoid arthritis gene expression profiles to identify interconnecting genes and focus to develop a common lead molecule against these inflammatory conditions. Materials and Methods: Differentially expressed genes (DEGs) of periodontitis and rheumatoid arthritis were identified from the datasets retrieved from the Gene Expression Omnibus database. The network was constructed by merging DEGs, and the interconnecting genes were identified and ranked using GeneMANIA. For the selected top ranked gene, the potential inhibitor was searched using FINDSITEcomb2.0. Subsequently, the molecular docking and molecular dynamics were performed to determine the binding efficiency and protein-ligand complex stability, respectively. Results: From the network analysis, IFN-induced protein 44-like (IFI44L) was identified as a top ranked gene involved in most of the immunological pathway. With further virtual screening of 6507 molecules, vemurafenib was identified to be the best fit against the IFI44L target. The binding energy and stability of IFI44L with vemurafenib were investigated using molecular docking and molecular dynamics simulation. Docking results show binding energy of −7.7 Kcal/mol, and the simulation results show stability till 100 ns. Conclusions: The identified IFI44L may represent a common drug target for periodontitis and rheumatoid arthritis. Vemurafenib could be a potent anti-inflammatory drug for both diseases.
Nigella sativa L. and COVID-19: A Glance at The Anti-COVID-19 Chemical Constituents, Clinical Trials, Inventions, and Patent Literature
Authors: Imran Mohd , Khan Shah Alam , Abida  , Alshammari Mohammed Kanan , Alkhaldi Saif M. , Alshammari Fayez Nafea , Kamal Mehnaz , Alam Ozair , Asdaq Syed Mohammed Basheeruddin , Alzahrani A. Khuzaim , Jomah Shahamah
Published: April 2022

COVID-19 has had an impact on human quality of life and economics. Scientists have been identifying remedies for its prevention and treatment from all possible sources, including plants. Nigella sativa L. (NS) is an important medicinal plant of Islamic value. This review highlights the anti-COVID-19 potential, clinical trials, inventions, and patent literature related to NS and its major chemical constituents, like thymoquinone. The literature was collected from different databases, including Pubmed, Espacenet, and Patentscope. The literature supports the efficacy of NS, NS oil (NSO), and its chemical constituents against COVID-19. The clinical data imply that NS and NSO can prevent and treat COVID-19 patients with a faster recovery rate. Several inventions comprising NS and NSO have been claimed in patent applications to prevent/treat COVID-19. The patent literature cites NS as an immunomodulator, antioxidant, anti-inflammatory, a source of anti-SARS-CoV-2 compounds, and a plant having protective effects on the lungs. The available facts indicate that NS, NSO, and its various compositions have all the attributes to be used as a promising remedy to prevent, manage, and treat COVID-19 among high-risk people as well as for the therapy of COVID-19 patients of all age groups as a monotherapy or a combination therapy. Many compositions of NS in combination with countless medicinal herbs and medicines are still unexplored. Accordingly, the authors foresee a bright scope in developing NS-based anti-COVID-19 composition for clinical use in the future.
A Docosahexaenoic Acid Derivative (N-Benzyl Docosahexaenamide) as a Potential Therapeutic Candidate for Treatment of Ovarian Injury in the Mouse Model
Authors: Guo Lirong , Gao Qing , Zhu Jieqiong , Jin Xiaobao , Yin Hui , Liu Tao
Published: April 2022

Commonly used clinical chemotherapy drugs, such as cyclophosphamide (CTX), may cause injury to the ovaries. Hormone therapies can reduce the ovarian injury risk; however, they do not achieve the desired effect and have obvious side effects. Therefore, it is necessary to find a potential therapeutic candidate for ovarian injury after chemotherapy. N-Benzyl docosahexaenamide (NB-DHA) is a docosahexaenoic acid derivative. It was recently identified as the specific macamide with a high degree of unsaturation in maca (Lepidium meyenii). In this study, the purified NB-DHA was administered intragastrically to the mice with CTX-induced ovarian injury at three dose levels. Blood and tissue samples were collected to assess the regulation of NB-DHA on ovarian function. The results indicated that NB-DHA was effective in improving the disorder of estrous cycle, and the CTX+NB-H group can be recovered to normal levels. NB-DHA also significantly increased the number of primordial follicles, especially in the CTX+NB-M and CTX+NB-H groups. Follicle-stimulating hormone and luteinizing hormone levels in all treatment groups and estradiol levels in the CTX+NB-H group returned to normal. mRNA expression of ovarian development-related genes was positive regulated. The proportion of granulosa cell apoptosis decreased significantly, especially in the CTX+NB-H group. The expression of anti-Müllerian hormone and follicle-stimulating hormone receptor significantly increased in ovarian tissues after NB-DHA treatment. NB-DHA may be a promising agent for treating ovarian injury.
Bovine Serum Albumin-Based Nanoparticles: Preparation, Characterization, and Antioxidant Activity Enhancement of Three Main Curcuminoids from Curcuma longa
Authors: Araya-Sibaja Andrea Mariela , Wilhelm-Romero Krissia , Quirós-Fallas María Isabel , Vargas Huertas Luis Felipe , Vega-Baudrit José Roberto , Navarro-Hoyos Mirtha
Published: April 2022

Bovine Serum Albumin (BSA) lipid hybrid nanoparticles are part of the new solutions to overcome low bioavailability of poor solubility drugs such as curcuminoids, which possess multiple biological advantages; however, they are counterbalanced by its short biological half-life. In this line, we prepared the three main curcuminoids: curcumin (CUR), desmethoxycurcumin (DMC), and bisdemethoxycurcumin (BDM)-loaded BSA nanoparticles. The three formulations were characterized by the average size, size distribution, crystallinity, weight loss, drug release, kinetic mechanism, and antioxidant activity. The developed method produced CUR-, DMC-, and BDM-loaded BSA nanoparticles with a size average of 15.83 ± 0.18, 17.29 ± 3.34, and 15.14 ± 0.14 nm for CUR, DMC, and BDM loaded BSA, respectively. FT-IR analysis confirmed the encapsulation, and TEM images showed their spherical shape. The three formulations achieved encapsulation efficiency upper to 96% and an exhibited significantly increased release from the nanoparticle compared to free compounds in water. The antioxidant activity was enhanced as well, in agreement with the improvement in water release, obtaining IC50 values of 9.28, 11.70, and 15.19 µg/mL for CUR, DMC, and BDM loaded BSA nanoparticles, respectively, while free curcuminoids exhibited considerably lower antioxidant values in aqueous solution. Hence, this study shows promises for such hybrid systems, which have been ignored so far, regarding proper encapsulation, protection, and delivery of curcuminoids for the development of functional foods and pharmaceuticals.
Enantioselective Organocatalyzed Michael Addition of Isobutyraldehyde to Maleimides in Aqueous Media
Authors: Shim Jae Ho , Cheun Seok Hyun , Kim Hyeon Soo , Ha Deok-Chan
Published: April 2022

Thiourea was introduced into (R,R)-1,2-diphenylethylenediamine as an organocatalyst to promote the reaction between isobutyraldehydes and maleimides. Enantioselective Michael addition reaction was carried out as an eco-friendly method using water as the solvent. As a result of the reaction between isobutyraldehyde and maleimide, ≥97% yield and 99% enantioselectivity were obtained at a low catalyst loading of 0.01 mol%. The solvent effect can be explained by theoretical calculations that indicate the participation of a transition state, in which the CF3 substituent of the catalyst is a hydrogen bond activated by the surrounding water molecules. This discovery enabled the use of low catalyst loading in the organic reactions of chiral substances for pharmaceutical applications. Furthermore, a solvent effect for Michael reaction of the organocatalysts was proposed, and the organic reaction mechanisms were determined through quantum calculations.
Preparation and Properties of Cyclodextrin Inclusion Complexes of Hyperoside
Authors: Zhang Xinyu , Su Jianqing , Wang Xiaoya , Wang Xueyan , Liu Ruixue , Fu Xiang , Li Ying , Xue Jiaojiao , Li Xiaoli , Zhang Rui , Chu Xiuling
Published: April 2022

In order to improve the aqueous solubility and enhance the bioavailability of Hyperoside (Hyp), three inclusion complexes (ICs) of Hyp with 2-hydroxypropyl-β-cyclodextrin (2H-β-CD), β-cyclodextrin (β-CD), and methyl-β-cyclodextrin (M-β-CD) were prepared using the ultrasonic method. The characterization of the inclusion complexes (ICs) was achieved using Fourier-transform infrared spectroscopy (FTIR), scanning electronic microscopy (SEM), X-ray powder diffraction (XRPD), thin-layer chromatography (TLC), and 1H nuclear magnetic resonance (1H NMR). The effects of the ICs on the solubility and antioxidant activity of Hyp were investigated. A Job’s plot revealed that the Hyp formed ICs with three kinds of cyclodextrin (CD), all at a 1:1 stoichiometric ratio. The FTIR, SEM, XRPD, TLC, and 1H NMR results confirmed the formation of inclusion complexes. The water solubility of the IC of Hyp with 2-hydroxypropyl-β-cyclodextrin was enhanced 9-fold compared to the solubility of the original Hyp. The antioxidant activity tests showed that the inclusion complexes had higher antioxidant activities compared to free Hyp in vitro and the H2O2–RAW264.7 cell model. Therefore, encapsulation with CDs can not only improve Hyp’s water solubility but can also enhance its biological activity, which provides useful information for the potential application of complexation with Hyp in a clinical context.
Application of a Multilayer Perceptron Artificial Neural Network for the Prediction and Optimization of the Andrographolide Content in Andrographis paniculata
Authors: Champati Bibhuti Bhusan , Padhiari Bhuban Mohan , Ray Asit , Halder Tarun , Jena Sudipta , Sahoo Ambika , Kar Basudeba , Kamila Pradeep Kumar , Panda Pratap Chandra , Ghosh Biswajit , Nayak Sanghamitra
Published: April 2022

Andrographolide, the principal secondary metabolite of Andrographis paniculata, displays a wide spectrum of medicinal activities. The content of andrographolide varies significantly in the species collected from different geographical regions. Therefore, this study aims at investigating the role of different abiotic factors and selecting suitable sites for the cultivation of A. paniculata with high andrographolide content using a multilayer perceptron artificial neural network (MLP-ANN) approach. A total of 150 accessions of A. paniculata collected from different regions of Odisha and West Bengal in eastern India showed a variation in andrographolide content in the range of 0.28–5.45% on a dry weight basis. The MLP-ANN was trained using climatic factors and soil nutrients as the input layer and the andrographolide content as the output layer. The best topological ANN architecture, consisting of 14 input neurons, 12 hidden neurons, and 1 output neuron, could predict the andrographolide content with 90% accuracy. The developed ANN model showed good predictive performance with a correlation coefficient (R2) of 0.9716 and a root-mean-square error (RMSE) of 0.18. The global sensitivity analysis revealed nitrogen followed by phosphorus and potassium as the predominant input variables influencing the andrographolide content. The andrographolide content could be increased from 3.38% to 4.90% by optimizing these sensitive factors. The result showed that the ANN approach is reliable for the prediction of suitable sites for the optimum andrographolide yield in A. paniculata.
Application of Capillary Electromigration Methods in the Analysis of Textile Dyes—Review
Authors: Sałdan Anna , Król Małgorzata , Woźniakiewicz Michał , Kościelniak Paweł
Published: April 2022

Fiber traces are one of (micro)traces that can be found at a crime scene. They are easily transferable and, like other forms of evidence, can provide a link between a suspect and a victim. The main purpose of this review is to present methods developed to examine textile dyes extracted for forensic purposes using different capillary electromigration methods (CEMs). Scientific papers, mainly from the 20th century, provide reliable methods for the separation of water-soluble dyes. However, dyes insoluble in aqueous solutions have been and still are a challenge. Another problem is the sensitivity of the developed methods, which is, in most cases, insufficient for forensic examination of dyes extracted from a single fiber preserved at the crime scene. Although the methodologies already developed and presented in this review have the potential to be applied in a comparative analysis of textile dye traces, there seems to be a lot of work to be conducted. Some ideas on how to resolve these problems are presented and discussed in the article.
Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation
Authors: Beaujean Pierre , Sanguinet Lionel , Rodriguez Vincent , Castet Frédéric , Champagne Benoît
Published: April 2022

This contribution employs quantum chemistry methods to describe the variations of the second nonlinear optical responses of molecular switches based on benzazolo-oxazolidine (BOX) units, connected by π-linkers, along their successive opening/closing. Under the fully closed forms, all of them display negligible first hyperpolarizability (β) values. When one BOX is opened, which is sketched as C→O, a push–pull π-conjugated segment is formed, having the potential to enhance β and to set the depolarization ratio (DR) to its one-dimensional-like value (DR = 5). This is observed when only one BOX is open, either for the monoBOX species (C→O) or for the diBOX (CC→CO) and triBOX (CCC→CCO) compounds, i.e., when the remaining BOXs stay closed. The next BOX openings have much different effects. For the diBOXs, the second opening (CO→OO) is associated with a decrease of β, and this decrease is tuned by controlling the conformation of the π-linker, i.e., the centrosymmetry of the whole compound because β vanishes in centrosymmetric compounds. For the triBOXs, the second opening gives rise to a Λ-shape compound, with a negligible change of β, but a decrease of the DR whereas, along the third opening, β remains similar and the DR decreases to the typical value of octupolar systems (DR = 1.5).
Rapid Characterization of Bacterial Lipids with Ambient Ionization Mass Spectrometry for Species Differentiation
Authors: Su Hung , Jiang Zong-Han , Chiou Shu-Fen , Shiea Jentaie , Wu Deng-Chyang , Tseng Sung-Pin , Jain Shu-Huei , Chang Chung-Yu , Lu Po-Liang
Published: April 2022

Ambient ionization mass spectrometry (AIMS) is both labor and time saving and has been proven to be useful for the rapid delineation of trace organic and biological compounds with minimal sample pretreatment. Herein, an analytical platform of probe sampling combined with a thermal desorption–electrospray ionization/mass spectrometry (TD-ESI/MS) and multivariate statistical analysis was developed to rapidly differentiate bacterial species based on the differences in their lipid profiles. For comparison, protein fingerprinting was also performed with matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF) to distinguish these bacterial species. Ten bacterial species, including five Gram-negative and five Gram-positive bacteria, were cultured, and the lipids in the colonies were characterized with TD-ESI/MS. As sample pretreatment was unnecessary, the analysis of the lipids in a bacterial colony growing on a Petri dish was completed within 1 min. The TD-ESI/MS results were further performed by principal component analysis (PCA) and hierarchical cluster analysis (HCA) to assist the classification of the bacteria, and a low relative standard deviation (5.2%) of the total ion current was obtained from repeated analyses of the lipids in a single bacterial colony. The PCA and HCA results indicated that different bacterial species were successfully distinguished by the differences in their lipid profiles as validated by the differences in their protein profiles recorded from the MALDI-TOF analysis. In addition, real-time monitoring of the changes in the specific lipids of a colony with growth time was also achieved with probe sampling and TD-ESI/MS. The developed analytical platform is promising as a useful diagnostic tool by which to rapidly distinguish bacterial species in clinical practice.
Synthesis of High Surface Area—Group 13—Metal Oxides via Atomic Layer Deposition on Mesoporous Silica
Authors: Baumgarten Robert , Ingale Piyush , Knemeyer Kristian , Naumann d’Alnoncourt Raoul , Driess Matthias , Rosowski Frank
Published: April 2022

The atomic layer deposition of gallium and indium oxide was investigated on mesoporous silica powder and compared to the related aluminum oxide process. The respective oxide (GaOx, InOx) was deposited using sequential dosing of trimethylgallium or trimethylindium and water at 150 °C. In-situ thermogravimetry provided direct insight into the growth rates and deposition behavior. The highly amorphous and well-dispersed nature of the oxides was shown by XRD and STEM EDX-mappings. N2 sorption analysis revealed that both ALD processes resulted in high specific surface areas while maintaining the pore structure. The stoichiometry of GaOx and InOx was suggested by thermogravimetry and confirmed by XPS. FTIR and solid-state NMR were conducted to investigate the ligand deposition behavior and thermogravimetric data helped estimate the layer thicknesses. Finally, this study provides a deeper understanding of ALD on powder substrates and enables the precise synthesis of high surface area metal oxides for catalytic applications.
Bagasse Cellulose Composite Superabsorbent Material with Double-Crosslinking Network Using Chemical Modified Nano-CaCO3 Reinforcing Strategy
Authors: Xie Xinling , Ma Li , Chen Yongmei , Luo Xuan , Long Minggui , Ji Hongbing , Chen Jianhua
Published: April 2022

To improve the salt resistance of superabsorbent materials and the gel strength of superabsorbent materials after water absorption, a bagasse cellulose-based network structure composite superabsorbent (CAAMC) was prepared via graft copolymerization of acrylamide/acrylic acid (AM/AA) onto bagasse cellulose using silane coupling agent modified nano-CaCO3 (MNC) and N,N′-methylene bisacrylamide (MBA) as a double crosslinker. The acrylamide/acrylic acid was chemically crosslinked with modified nano-CaCO3 by C-N, and a stable double crosslinked (DC) network CAAMC was formed under the joint crosslinking of N,N′-methylene bisacrylamide and modified nano-CaCO3. Modified nano-CaCO3 plays a dual role of crosslinking agent and the filler, and the gel strength of composite superabsorbent is two times higher than that of N,N′-methylene bisacrylamide single crosslinking. The maximum absorbency of CAAMC reached 712 g/g for deionized water and 72 g/g for 0.9 wt% NaCl solution. The adsorption process of CAAMC was simulated by materials studio, and the maximum adsorption energy of amino and carboxyl groups for water molecules is −2.413 kJ/mol and −2.240 kJ/mol, respectively. According to the results of CAAMC soil water retention, a small amount of CAAMC can greatly improve the soil water retention effect.
Magnesium Status and Calcium/Magnesium Ratios in a Series of Cystic Fibrosis Patients
Authors: Escobedo-Monge Marlene Fabiola , Barrado Enrique , Parodi-Román Joaquín , Escobedo-Monge María Antonieta , Marcos-Temprano Marianela , Marugán-Miguelsanz José Manuel
Published: April 2022

Magnesium (Mg) is an essential micronutrient that participates in various enzymatic reactions that regulate vital biological functions. The main aim was to assess the Mg status and its association with nutritional indicators in seventeen cystic fibrosis (CF) patients. The serum Mg and calcium (Ca) levels were determined using standardized methods and the dietary Mg intake by prospective 72 h dietary surveys. The mean serum Ca (2.45 mmol/L) and Mg (0.82 mmol/L) had normal levels, and the mean dietary intake of the Ca (127% DRI: Dietary Reference Intake) and Mg (125% DRI) were high. No patients had an abnormal serum Ca. A total of 47% of the subjects had hypomagnesemia and 12% insufficient Mg consumption. One patient had a serum Mg deficiency and inadequate Mg intake. A total of 47 and 82% of our series had a high serum Ca/Mg ratio of >4.70 (mean 4.89) and a low Ca/Mg intake ratio of <1.70 (mean 1.10), respectively. The likelihood of a high Ca/Mg ratio was 49 times higher in patients with a serum Mg deficiency than in normal serum Mg patients. Both Ca/Mg ratios were associated with the risk of developing cardiovascular disease (CVD), type 2 diabetes (T2D), metabolic syndrome (MetS), and even several cancers. Therefore, 53% of the CF patients were at high risk of a Mg deficiency and developing other chronic diseases.