bluuebunny/crossref_metadata_2025_split huggingface dataset:
Experimental and theoretical research on the effect of coupling heat and pH on the structure and antioxidant activity of cyanidin‐3‐O‐glucoside from black soybean coat
Authors: Xie Yanli , Ma Mengyao , Zhang Chunyu , Yang Yuhui , Shumin Sun , Ma Weibin , Li Qian 
Published: August 2021

AbstractBACKGROUNDSince anthocyanin has good coloration and antioxidant properties, many studies have focused on exploring the stability and antioxidant activity of anthocyanin. The objective of this work was to study effects of pH and temperature on the bioactivity of cyanidin‐3‐O‐glucoside (C3G) and ultra‐performance liquid chromatography‐photodiode array‐electrospray ionization‐quadrupole‐time‐of‐flight mass spectrometry (UPLC‐PDA‐ESI‐Q‐TOF‐MS) and density functional theory (DFT) were used to explain the mechanism of structural transformation of C3G affecting their bioactivity at the molecular level.RESULTSDuring the heating process at pH 2.2 to 7.0，the flavylium cation content of C3G decreased from 92.71% to 51.64% and the chalcone content increased from 7.29% to 30.61%. The quinoidal base and first discovery of the degradation product of the C3G, 1‐(3,4‐dihydroxy‐phenyl)‐2‐(3, 4,5‐trihydroxy‐6‐hydroxymethyl‐tetrahydro‐pyran‐2‐yloxy)‐ethanone, were only detected in heated samples at pH 7.0. DFT revealed the antioxidant mechanism was mediated by sequential proton loss electron transfer and the antioxidant activity of C3G in pH 5.0 and 7.0 environments was higher than that in the pH 2.2 environment.CONCLUSIONSThe results revealed the thermal degradation products of C3G included catechin, 3,4‐dihydroxybenzoic acid, 2,4,6‐trihydroxy‐benzaldehyde and 1‐(3,4‐Dihydroxy‐phenyl)‐2‐(3,4,5‐trihydroxy‐6‐hydroxymethyl‐tetrahydro‐pyran‐2‐yloxy)‐ethanone. C3G had higher antioxidant activity in weakly acidic to near‐neutral environments and the reactive sites were most likely at the 4'‐OH and 5‐OH sites. © 2021 Society of Chemical Industry.
Application of curcumin as a green and new sorbent in deep eutectic solvent‐based dispersive micro‐solid phase extraction of several polycyclic aromatic hydrocarbons from honey samples prior to gas chromatography–mass spectrometry determination
Authors: Afshar Mogaddam Mohammad Reza , Jouyban Abolghasem , Nemati Mahboob , Farajzadeh Mir Ali , Marzi Khosrowshahi Elnaz 
Published: August 2021

AbstractA green, simple, and efficient dispersive micro‐solid phase extraction method was developed for the extraction of polycyclic aromatic hydrocarbons from honey samples. In this method, for the first time, curcumin was used as an efficient and green sorbent to extract the analytes from the sample. After that the adsorbed analytes were eluted using a deep eutectic solvent prepared by mixing tetrabutylammonium chloride: ethylene glycol and analyzed by gas chromatography–mass spectrometry. Important experimental factors affecting adsorption and desorption steps of the method were optimized and under optimal experimental conditions, low limits of detection (0.14–0.37 ng/g) and quantification (0.49–1.3 ng/g), wide linear range (1.3–500 ng/g) with a coefficient of determination ≥0.994 were obtained. Relative standard deviation values for intra‐ and interday precisions were ≤7.5% for all of the analytes at a concentration of 2 ng/g for each analyte (n = 6). Extraction recovery of the method was in the range of 72–81%. Finally, 20 honey samples were analyzed and the analytes were successfully detected. The method is environment friendly because of the use of curcumin as a sorbent. Also, biodegradability of the used deep eutectic solvent components is another advantage of the method.
Cetyl Trimethyl Ammonium Bromide Modified Montmorillonite‐Doped Tasar Silk Fibroin/Polyvinyl Alcohol Blend 3D Nanowebs for Tissue Engineering Applications
Authors: Batra Radhika , Purwar Roli , Kulanthaivel Senthilguru , Mishra Prashant 
Published: August 2021

AbstractCetyl trimethyl ammonium bromide (CTAB) modified montmorillonite (MMT) clay (CTAB‐MT) doped, tasar silk fibroin‐polyvinyl alcohol blend‐based 3D nanowebs are generated through electrospinning technique. The morphological analysis reveals the formation of interlinked 3D nanoweb‐like architecture and high surface roughness through scanning electron microscopy (SEM) and atomic force microscopy, respectively. The existence of CTAB‐MT in nanowebs is confirmed by Fourier transform infrared and complete exfoliation of clay in the polymer blend matrix along with the altered crystallinity of samples is indicated in X‐ray diffraction. The incorporation of CTAB‐MT clay has shown the enhancement of thermal and mechanical properties of nanoweb samples while the water uptake capacity is reduced and enzymatic biodegradability is found to slow down. The samples present excellent biocompatibility with no cytotoxicity in the Alamar blue assay and high attachment as well as spreading of L929 fibroblast cells covering the entire surface as observed in SEM. The CTAB‐MT clay has imparted the samples with good antimicrobial activity against E. coli and S. aureus bacterial strains. The aforementioned properties of these CTAB‐MT clay doped 3D nanowebs direct toward their suitability as a potential candidate for tissue engineering applications in the biomedical field.
Contextualizing multidimensional poverty in urban India
Authors: Mohanty Sanjay K. , Vasishtha Guru 
Published: August 2021

AbstractUrban poverty is complex and conventional money‐metric poverty fails to measure the multiple deprivations of the urban population. Though recent estimates of multidimensional poverty do capture multiple deprivations, they do not capture the extent of multidimensional poverty in urban India. Using the urban sample from the National Family Health Survey, 2015–16, this paper estimates and decomposes multidimensional poverty in urban India. Urban poverty is measured in four key domains: Education, health, standard of living, and housing. A multilevel logistic model is used to decompose the variations in multidimensional poverty across geographical regions. Results suggest that about one‐third of the urban Indian population is multidimensionally poor and one‐sixth is vulnerable to multidimensional poverty. The state patterns of multidimensional poverty were diverse, with more than half of the urban population in Manipur and Bihar being multidimensionally poor, followed by Nagaland and Uttar Pradesh. On controlling for household characteristics, 17.5% of the total variation in multidimensional poverty was attributable to census enumeration blocks, 6.6% to districts, 1.8% to regions, and 9.9% to states. The odds of multidimensional poverty were higher among large households, female‐headed households, widowed, and scheduled tribes. Contextualizing multidimensional poverty and prioritizing vulnerable groups and regions are essential for reducing multidimensional poverty in urban India.
Poverty and terrorism in Africa: Understanding the nexus based on existing levels of terrorism
Authors: Iheonu Chimere O. , Ichoku Hyacinth E. 
Published: August 2021

AbstractPrevailing literature recognizes that poverty may not act as a significant factor that spurs the level of terrorist activities. However, literature on the relationship between poverty and terrorism in Africa remains sparse. This study, therefore, investigates the influence of poverty on terrorism in 26 African countries from 2000 to 2017 in a panel data environment. Findings from the two‐stage least square regression, with standard errors which are heteroskedastic and autocorrelation consistent, show that poverty significantly raises the level of terrorism incidents. However, after accounting for unobserved heterogeneity, we find that the positive relationship between poverty and terrorism becomes insignificant. Further findings employing the instrumental variable quantile regression with fixed effects show that the existing levels of terrorism incidents matter for the impact of poverty on terrorism incidents. The result shows that the impact of poverty on terrorism is only significant at the median. Furthermore, economic growth, political stability, income inequality, and unemployment matter for terrorism in Africa. The study highlights that poverty is not a determining factor for terrorism in Africa when compared to economic growth, political stability, and unemployment. Recommendations are such that inclusive growth, political stability, and unemployment reduction should be prioritized in Africa.
Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations
Authors: Prabakaran R. , Rawat Puneet , Yasuo Nobuaki , Sekijima Masakazu , Kumar Sandeep , Gromiha M. Michael 
Published: August 2021

AbstractAggregation of therapeutic monoclonal antibodies (mAbs) can negatively affect their chemistry, manufacturing, and control attributes and lead to undesirable immune responses in patients. Therefore, optimization of lead mAb drug candidates during discovery stages to mitigate aggregation is increasingly becoming an integral part of their developability assessments. The disruption of short sequence motifs called aggregation prone regions (APRs) found in amino acid sequences of mAb candidates can potentially mitigate their aggregation. In this work, we have performed molecular dynamics simulations to study the aggregation of an APR (VLVIY) found in λ light chains of human antibodies and its single point mutant KLVIY. Eighteen different multicopy peptide simulation systems of “VLVIY” and “KLVIY” were constructed by varying their concentrations, temperatures, termini capping, and flanking gate‐keeper regions. Within 20 ns of the simulation, peptide “VLVIY” formed an aggregate of 100 peptides at ~0.1 M concentration with a 60% reduction in solvent accessible surface area (SASA). Furthermore, analysis of the SASA change, peptide cluster distribution, and water residence time demonstrated how Val ➔ Lys mutation resists aggregation and improves solubility. Presence of Lys slows down aggregation kinetics via charge–charge repulsions and by raising the kinetic barrier to formation of large oligomers. However, the effect of the Val ➔ Lys mutation is dependent on sequence and structural contexts around the APR. This mutation also alters the solvation shell around the peptide by favoring solute‐solvent interactions, thereby increasing its solubility. This work has provided a detailed mechanistic explanation of how APR disruption can mitigate aggregation in biotherapeutics and improve their developability.
Induced fit versus conformational selection: From rate constants to fluxes… and back to rate constants
Authors: Vauquelin Georges , Maes Dominique 
Published: August 2021

AbstractInduced fit‐ (IF) and conformational selection (CS) binding mechanisms have long been regarded to be mutually exclusive. Yet, they are now increasingly considered to produce the final ligand‐target complex alongside within a thermodynamic cycle. This viewpoint benefited from the introduction of binding fluxes as a tool for analyzing the overall behavior of such cycle. This study aims to provide more vivid and applicable insights into this emerging field. In this respect, combining differential equation‐ based simulations and hitherto little explored alternative modes of calculation provide concordant information about the intricate workings of such cycle. In line with previous reports, we observe that the relative contribution of IF increases with the ligand concentration at equilibrium. Yet the baseline contribution may vary from one case to another and simulations as well as calculations show that this parameter is essentially regulated by the dissociation rate of both pathways. Closer attention should be paid to how the contributions of IF and CS compare at physiologically relevant drug/ligand concentrations. To this end, a simple equation discloses how changing a limited set of “microscopic” rate constants can extend the concentration range at which CS contributes most effectively. Finally, it could also be beneficial to extend the utilization of flux‐ based approaches to more physiologically relevant time scales and alternative binding models.
Topological analysis of para‐line graph of Remdesivir used in the prevention of corona virus
Authors: Liu Jia‐Bao , Singaraj Rosary Maria 
Published: August 2021

AbstractTopological indices are the molecular descriptors that characterize the formation of chemical compounds and they assist us to predict certain physical–chemical properties like molar refraction, molar volume, chromatographic behavior, boiling point, heat of vaporization and partition coefficient. The computation of the topological index of a drug design enable researchers to have a high quality conception of the physical science and bioorganic characteristics of drugs. Reverse degree based topological indices play important role for calculation of topological descriptor. Para‐line graphs are used to illustrate the molecular structure in another way and these illustrations are valuable in structural chemistry. In this article, we present some reverse degree based topological indices namely, the reverse general Randic index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, the reverse forgotten index, the reverse Balaban index and different types of Zagreb indices for the para‐line graph of Remdesivir. The results attained can help in the design of new medicine for the prevention of corona virus.
Rapid and dramatic responses to dabrafenib and trametinib in BRAF V600E‐mutated lung adenocarcinoma
Authors: Ota Takayo , Okabayashi Aya , Fukuoka Masahiro 
Published: August 2021

AbstractV‐raf murine sarcoma viral oncogene homologue B1 (BRAF) is a proto‐oncogene that regulates cell proliferation and survival. BRAF V600E‐mutated lung cancer has aggressive characteristics and is resistant to chemotherapies. Combination of BRAF‐specific inhibitor dabrafenib and mitogen‐activated protein kinase kinase (MEK) inhibitor trametinib is the standard treatment for BRAF V600E‐mutated lung cancer. We report a case of BRAF V600E‐mutated lung adenocarcinoma, which presented with respiratory distress due to deterioration of advanced cancer. The tumour responded rapidly and significantly to BRAF/MEK inhibitors, and the patient's symptoms improved within 2 weeks. BRAF/MEK inhibitors are effective treatment in BRAF‐mutated lung cancer even under critical conditions.
Perceived and Actual Lock-in Effects Amongst Swedish Public Sector Organisations When Using a SaaS Solution
Authors: Lundell Björn , Gamalielsson Jonas , Katz Andrew , Lindroth Mathias 
Published: August 2021

AbstractWhen a public sector organisation (PSO) uses a software as a service (SaaS) solution from a global provider this imposes risks for different types of lock-in effects. In turn, use of such solutions by PSOs may prevent full control of digital assets that need to be created, processed, maintained, and archived for use and reuse over long life-cycles. This paper addresses perceived and actual lock-in effects related to use of SaaS solutions in the public sector. We review perceptions of lock-in amongst government agencies and investigate how 46 PSOs have addressed challenges related to obtaining licences and an effective exit plan related to use of the Microsoft Office 365 SaaS solution. Through a review of responses to a survey conducted by the Swedish Government Offices we find significant misconceptions concerning lock-in effects. We find that every one of the 46 PSOs investigated neither obtained necessary licences nor established an effective exit strategy to allow the PSO to independently access, process and maintain digital assets processed by the SaaS solution after decommissioning. We present recommendations for any PSO considering use of a SaaS solution.
A Control Theoretical Approach to Spectral Factorization is Unstable
Authors: Meller Michał , Lasota Adam 
Published: August 2021

AbstractLocal stability analysis of a recently proposed recursive feedback-based approach to spectral factorization is performed. The method is found not to give stability guarantees. Interestingly enough, its global behavior often allows one to obtain reasonable approximations of spectral factorizations if a suitable stopping criterion is employed.
The Uptake of Sporopollenin Exine Capsules and Associated Bioavailability of Adsorbed Oestradiol in Selected Aquatic Invertebrates
Authors: Chapman Emma , Meichanetzoglou Aimilia , Boa Andrew N. , Hetjens Hanne , Faetsch Sonja , Teuchies Johnny , Höss Sebastian , Moore Dean , Bervoets Lieven , Kay Paul , Heise Susanne , Walker Paul , Rotchell Jeanette M. 
Published: August 2021

AbstractLycopodium clavatumsporopollenin exine capsules (SpECs) are known to both adsorb and absorb chemicals. The aim of the present work was to determine whether oestradiol (E2) is ‘bioavailable’ to bioindicator species, either pre-adsorbed to, or in the presence of, SpECs. SpEC uptake was confirmed forDaphnia magnaandDreissena bugensis. E2 levels varied among treatments forCaenorhabditis elegansthough there was no relationship to SpEC load. E2 was not detected inD. bugensistissues. Expression changes of general stress and E2-specific genes were measured. ForC. elegans,NHR-14expression suggested that SpECs modulate E2 impacts, but not general health responses. ForD. magna, SpECs alone and with E2 changedVtg1and general stress responses. ForD. bugensis, SpECS were taken up but no E2 or change in gene expression was detected after exposure to E2 and/or SpECs. The present study is the first to investigate SpECs and bound chemical dynamics.
Apparent posterior cerebral artery territory perfusion asymmetry on arterial spin labeling MRI is a common non-pathologic finding in patients with a unilateral fetal posterior cerebral artery
Authors: Noorbakhsh Abraham , Farid Nikdokht , Bolar Divya S. 
Published: August 2021

Abstract
Purpose
To determine the frequency of apparent posterior cerebral artery (PCA) territory asymmetry seen on arterial spin labeling (ASL) imaging in patients with a unilateral fetal PCA, but without underlying clinical or imaging pathology to suggest true hypoperfusion.

Methods
A search of radiology reports from 1/2017 through 6/2020 was performed with the inclusion term "fetal PCA.” Eighty patients were included with unilateral fetal PCA confirmed on MRA or CTA, with brain MRI including ASL imaging, and without conventional imaging abnormality or clinical symptoms referable to the PCA territories. Cases were evaluated by two independent readers for visually apparent PCA perfusion asymmetries. ASL imaging consisted of pseudocontinuous ASL with 1.5 s labeling duration and 2 s post-labeling delay adapted from white paper recommendations.

Results
Thirteen of 80 cases (16.2%) had apparent hypoperfusion in the PCA territory contralateral to the side of the fetal PCA. Agreement between readers was near perfect (97.5%, κ = 0.91). This finding was more common in patients who were older, scanned on a 3.0 T magnet, and who had non-visualization of the posterior communicating artery contralateral to the fetal PCA.

Conclusion
Apparent PCA hypoperfusion on ASL is not uncommon in patients with a contralateral fetal PCA who have no clinical or conventional imaging findings to suggest true hypoperfusion. This phenomenon is likely due to differential blood velocities between the carotid and vertebral arteries that result in differential arterial transit times and labeling efficiency. It is important for radiologists to know that apparent hypoperfusion may arise from variant circle of Willis anatomy.
Progranulin and Activin A Concentrations are Elevated in Serum from Patients with Acute Exacerbations of Idiopathic Pulmonary Fibrosis
Authors: Xie Tian , Han Lizhen , Chen Yongxing , Wu Haihong 
Published: August 2021

Abstract
Purpose
Idiopathic pulmonary fibrosis (IPF) is a chronic, progressive fibrotic lung disease of unknown cause with a variable course. Acute exacerbations of IPF (AE-IPF) is sudden accelerations of the disease or a superimposed idiopathic acute injury significantly reducing lung function. To examine the serum concentrations of Progranulin (PGRN) and activin A in patients with AE-IPF in a pilot study.

Methods
Twenty-one patients with AE-IPF were compared with 23 patients with stable IPF as a control group. Serum PGRN and activin A levels, arterial blood gas measurements, and lung function were determined in these two groups.

Results
Peripheral blood PGRN and activin A levels in patients with AE-IPF were 83.7 + 10.0 and 14.2 ± 1.7 ng/ml (mean + SD), respectively; higher than those in the control group 61.0 + 5.8 and 5.8 + 1.0 (p < 0.001). PGRN and activin A levels were significantly negatively correlated with carbon monoxide diffusion capacity r = − 0.857 (p < 0.001) and r = − 0.757 (p < 0.001).

Conclusion
Progranulin (PGRN) and activin A may be involved in the pathogenesis of AE-IPF. They may be possible markers of disease activity in AE-IPF.
Patterns of undertreatment among patients with acute myeloid leukemia (AML): considerations for patients eligible for non-intensive chemotherapy (NIC)
Authors: Hubscher Elizabeth , Sikirica Slaven , Bell Timothy , Brown Andrew , Welch Verna , Russell-Smith Alexander , D’Amico Paul 
Published: August 2021

AbstractAcute myeloid leukemia (AML) is a life-threatening malignancy that is more prevalent in the elderly. Because the patient population is heterogenous and advanced in age, choosing the optimal therapy can be challenging. There is strong evidence supporting antileukemic therapy, including standard intensive induction chemotherapy (IC) and non-intensive chemotherapy (NIC), for older patients with AML, and guidelines recommend treatment selection based on a patient’s individual and disease characteristics as opposed to age alone. Nonetheless, historic evidence indicates that a high proportion of patients who may be candidates for NIC receive no active antileukemic treatment (NAAT), instead receiving only best supportive care (BSC). We conducted a focused literature review to assess current real-world patterns of undertreatment in AML. From a total of 25 identified studies reporting the proportion of patients with AML receiving NAAT, the proportion of patients treated with NAAT varied widely, ranging from 10 to 61.4% in the US and 24.1 to 35% in Europe. Characteristics associated with receipt of NAAT included clinical factors such as age, poor performance status, comorbidities, and uncontrolled concomitant conditions, as well as sociodemographic factors such as female sex, unmarried status, and lower income. Survival was diminished among patients receiving NAAT, with reported median overall survival values ranging from 1.2 to 4.8 months compared to 5 to 14.4 months with NIC. These findings suggest a proportion of patients who are candidates for NIC receive NAAT, potentially forfeiting the survival benefit of active antileukemic treatment.