bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unravelling the Electronic Structure and Dynamics of the Atomically Dispersed Iron Sites in Electrochemical CO2 Reduction
Authors: Jaouen Frédéric , Zeng Yaqiong , Zhao Jian , Wang Shifu , Ren Xinyi , Tan Yuanlong , Lu Ying Rui , Xi Shibo , Wang Junhu , Li Xuning , Huang Yanqiang , Zhang Tao , Liu Bin 
Published: January 2023

AbstractSingle-atom catalysts with a well-defined metal center open unique opportunities for exploring the catalytically active site and reaction mechanism of chemical reactions. However, understanding of the electronic and structural dynamics of single-atom catalytic centers under reaction condition is still limited due to the challenge of combiningoperandotechniques that are sensitive to such sites and model single-atom systems. Herein, supported by state-of-the-artoperandotechniques, we provide an in-depth study of the dynamic structural and electronic evolution during electrochemical CO2reduction reaction (CO2RR) of a model catalyst comprising iron only as a high-spin (HS) Fe(III)N4center in its resting state.Operando57Fe Mössbauer and X-ray absorption spectroscopies clearly evidence the change from a HS Fe(III)N4to a HS Fe(II)N4center with decreasing potential, CO2- or Ar-saturation of the electrolyte leading to different adsorbates and stability of the HS Fe(II)N4center. WithoperandoRaman spectroscopy and cyclic voltammetry, we identify that the phthalocyanine (Pc) ligand coordinating the iron cation center undergoes a redox process from Fe(II)Pc to Fe(II)Pc−. Altogether, the HS Fe(II)Pc−species is identified as the catalytic intermediate for CO2RR. Furthermore, theoretical calculations reveal that the electroreduction of the Pc ligand modifies the d-band center of thein situgenerated HS Fe(II)Pc−species, resulting in an optimal binding strength to CO2and thus boosting the catalytic performance of CO2RR. This work provides both experimental and theoretical evidence towards the electronic structural and dynamics of reactive sites in single-Fe-atom materials and shall guide the design of novel efficient catalysts for CO2RR.
The Performance of Electrodialysis for Removal of Nickel (II) and Chromium (VI) Ions from Effluents
Authors: Kırmızı Senem , Karabacakoğlu Belgin 
Published: January 2023

Abstract
The availability of clean water is insufficient to meet our needs because of both the rapid population growth and the advancement of technology. Heavy metals introduced into the water as a result of various activities cause major problems and create an unfavorable scenario in terms of sustainability. In this study, a specially designed electrodialysis cell was used to remove chromium (VI) and nickel (II) ions from effluents. The compartments were divided by Ionac MC 3470 cation exchange and Ionac MA 3475 anion exchange membranes. The cathode and anode were made of carbon fiber and stainless steel, respectively. The effects of voltage, initial pH, time, Na2SO4 concentration, feed flow rate, and metal ion concentration on metal removal efficiency, energy consumption, current efficiency, current density, and flux were investigated. The optimum values for 97.9% removal of 50 mg/L Cr (VI) ions in 90 minutes are voltage 25 V, pH = 3, Na2SO4 addition 0.1 g and feed flow rate 50.38 mL/min, as observed. At the end of this period, the concentration was calculated as 1.05 mg/L, the energy consumption was 38.57 Wh/L, the current efficiency was 28.56%, and the flux was calculated as 10.87x10-5 mol/m2s. Optimal values were observed as 20 V, pH = 3, Na2SO4 addition of 0.1 g, and Qf = 40.3 mL/min for 92.3% removal of 50 mg/L Ni2+ ions in 90 min. The concentration of nickel ions at the end of this period was 3.85 mg/L, the energy consumption was 32.14 Wh/L, the current efficiency was 95.11%, and the flux was calculated to be 37.71 x 10− 5 mol/m2s. The study shows that the electrodialysis method can be used efficiently for the removal of Cr (VI) and Ni (II) ions from dilute effluents.
Study of the intensity of point spread function of two zone aperture optical imaging system under the combined influence of defocus and various spherical aberrations
Authors: Rani S. Vidya , Anitha P. , Sabitha N. , Sagar Prof. D. Karuna 
Published: January 2023

Abstract
The point spread function of the optical system in the presence of defocus and primary, secondary and tertiary spherical aberration with Hanning and Connes amplitude filter is studied. A noted increase in the profile of the point spread function has been achieved. Employment of the Hanning and Connes amplitude pupil function under the higher degree of spherical aberration and defocusing effect helps the optical systems increases the resolution. The lateral resolution of the central peak is improved by the highest degree of the amplitude apodization parameter β. The presence of first minima with zero intensity necessary for Rayleigh criterion can be used to study two-point resolution.
Integrating network pharmacology and pharmacological evaluation to investigate the anticancer effects of Duranta erecta Linn. Verbenaceae in breast cancer
Authors: Agbana Yannick Luther , Abu Thomas , Akinleye Toluwanimi Emmanuel , Adeniji Adekunle Johnson , Ogbole Omonike O. 
Published: January 2023

Abstract

Objective Breast cancer is the most prevalent type of cancer among women in sub-Saharan Africa. Efforts are being made to tackle the disease. However, numerous challenges are still reported.Duranta erectashowed medicinal relevance in different ailments but its molecular mechanism of action in breast cancer is not unraveled. The objective of this study is to evaluate the anticancer effect ofDuranta erectaon breast cancer cells and determine the molecular mechanism of actionin silico. Materials and Methods The Phytochemical Interaction Database, published literature, and the Swiss TargetPrediction database, respectively, were used to identify the active ingredients and targets ofDuranta erecta. GEO datasets and TCGA databases were searched for breast cancer-related targets. A protein-protein interaction (PPI) network was constructed to screen the primary targets. For GO and KEGG pathway enrichment analyses, ShinyGO was used. By using molecular docking, interactions between potential targets and active substances were evaluated. MTT assay was conducted to evaluate the cytotoxicity effect ofDuranta erecta. ResultsDuranta erectademonstrated a cytotoxic effect on breast cancer cells. The IC50 values are 9.99 µg/mL and 15.07 µg/mL for the fruit extract and the leaves extract respectively. A total of 102 common targets and 77 active plant compounds were discovered, of which 37 are potential drug candidates. There were 10 hub targets identified by the PPI network. The hub targets are linked to pathways in cell proliferation and cancer. The best overall binding affinity was demonstrated by repenin A in binding with AURKA, CDK1, and EGFR. Conclusion This study was able to accurately predict the active ingredients and potential targets used inDuranta erecta's treatment of breast cancer. This study offers a fresh approach to future deeper studies on the molecular mechanisms of the plant and its compounds in breast cancer.
EL SALVADO DE CÁSCARA DE SEMILLAS DE Moringa oleifera MEJORA LA CALIDAD NUTRICIONAL Y SENSORIAL DE LA GALLETA PANADERA
Authors: Almora-Hernández Ernesto , Monteagudo-Borges Raisa , Lago Abasca Vivian , Figueredo-Moreno Nabila , Rodríguez-Jiménez Efraín 
Published: January 2023

En la actualidad, el 70% del suministro de alimentos proviene de solo tres granos (maíz, trigo y arroz) pero dependemos de pocos cereales. La búsqueda del aprovechamiento de residuos agroindustriales en el procesamiento industrial ha conllevado obtener productos no convencionales que constituyen materias primas para la alimentación humana. El objetivo del trabajo fue evaluar el salvado de la cascara de semillas de Moringa oleifera en la elaboración de galletas panaderas. El salvado se obtuvo a partir de la cáscara de semillas de Moringa durante el proceso de descascarado, la que fue lavada, secada y molida. Se realizaron tres formulaciones de harina compuesta (salvad de moringa-trigo) en proporciones de 5, 10 y 15%. Se realizó el análisis microbiológico, la caracterización fisicoquímica por espectroscopía del infrarrojo cercano y la evaluación sensorial en 109 consumidores no entrenados, mediante prueba hedónica de siete puntos. El análisis microbiológico resultó satisfactorio, mientras que el análisis proximal del salvado mostró un porcentaje de fibra, proteína, grasa, carbohidratos, cenizas y humedad de 37,21, 22,97, 13,09, 12,64, 7,04 y 5,82%; respectivamente. Después del horneado de las galletas, la caracterización proximal expresó un porcentaje de proteína entre 9,01 y 9.59%, grasa de 11 a 13,27%, cenizas de 0,96 a 0,98%, fibra de 4,33 a 6,21% y almidón entre 57,62 y 59,04%. El mayor porciento de agrado con 67.89% se presentó en la categoría “Me gusta” en las galletas con salvado al 5% y con un nivel de preferencia igualmente las del 5% (51,38%). Se concluyó que el salvado de la cascara de semillas de Moringa produce una mejora en la calidad nutricional y sensorial de la galleta panaderas.
Recent Developments in the Study of the Microenvironment of Cancer and Drug
Delivery
Authors: Chaudhary Benu , Kumar Parveen , Arya Preeti , Singla Deepak , Kumar Virender , Kumar Davinder , S Roshan , Wadhwa Sheetu , Gulati Monica , Singh Sachin Kumar , Dua Kamal , Gupta Gaurav , Gupta Madan Mohan 
Published: January 2023

Abstract:
Cancer is characterized by disrupted molecular variables caused by cells that deviate from regular signal transduction. The uncontrolled segment of such cancerous cells annihilates most of the tissues that contact them. Gene therapy, immunotherapy, and nanotechnology advancements have resulted in novel strategies for anticancer drug delivery. Furthermore, diverse dispersion of nanoparticles in normal stroma cells adversely affects the healthy cells and disrupts the crosstalk of tumour stroma. It can contribute to cancer cell progression inhibition and, conversely, to acquired resistance, enabling cancer cell metastasis and proliferation. The tumour's microenvironment is critical in controlling the dispersion and physiological activities of nano-chemotherapeutics which is one of the targeted drug therapy. As it is one of the methods of treating cancer that involves the use of medications or other substances to specifically target and kill off certain subsets of malignant cells. A targeted therapy may be administered alone or in addition to more conventional methods of care like surgery, chemotherapy, or radiation treatment. The tumour microenvironment, stromatogenesis, barriers and advancement in the drug delivery system across tumour tissue are summarised in this review.
Protein Engineering Strategies for Tailoring the Physical and Catalytic
Properties of Enzymes for Defined Industrial Applications
Authors: Kaur Jagdeep , Kumar Rakesh , Kumar Arbind 
Published: January 2023

Background:
Highly evolved biocatalysts that can endure harsh environmental conditions during industrial processes are highly desirable. The availability of suitable biocatalysts with high enzyme activity, substrate selectivity, and stability could lower the production costs in the pharmaceutical, chemical, and food industries, resulting in more economical products.

Objectives:
Naturally evolved enzymes could not be exploited in industrial applications because of their compromised properties. Till date, protein engineering strategies have helped us to improve the desired physical and catalytic properties of enzymes to meet their performance needs in industrial and medical applications.

Results:
Protein engineering technologies such as directed evolution and rational redesigning are well-suited for improving biocatalytic properties. Each approach has its own set of limitations, and the implementation of techniques is contingent on the availability of prerequisite information about the biocatalyst. Protein structure information is essential for rational design, but no prior structural knowledge is required for directed evolution. Furthermore, semi-rational approaches and enzyme designing are also being used. Considering these facts, this study outlines the various molecular techniques used to improve the physical and catalytic properties of enzymes. It also emphasises the magnitude of strategies used to improve the properties of biocatalysts to meet the needs of industrial processes.

Conclusion:
Protein engineering frequently employs for improving crucial enzyme characteristics. A semi-rational approach has now emerged as the preferred technology for protein engineering. However, adopting an engineering strategy to achieve the desired characteristic depends on the availability of resources and subject-matter knowledge.
Tetra-n-Butyl Ammonium Fluoride (TBAF) as an Efficient Catalyst
Authors: Salem Mohammed A. , Helal Mohamed H. , Al-Ghorbani Mohammed , Deeb Ahmed D.H. , Baz Eman A. , Gouda Moustafa A. 
Published: January 2023

Abstract:
Tetra-n-butylammonium fluoride (TBAF) is an organic compound with the formula
C16H36FN. It can exist as anhydrous or hydrated (C16H42FNO3). It is soluble in water and THF and
utilized as a base in the preparation of triple monoamine reuptake inhibitors, conjugated dienoic acid
esters, and polyacetylenic glucosides. This review aims to summarize the chemistry of TBAF.
Efficient Fluoride Removal from Aqueous Solution Using Graphene/Ce
Composite Supported on Activated Carbon
Authors: Patel Ruchita V. , Bhasin Chandra Prakash 
Published: January 2023

Background:
More than 260 million people worldwide are affected by excess fluoride (F- >
1.5 mg/L) in their drinking water. Fluorosis of the teeth and skeleton, among other health issues, is
caused by it.

Objective:
The aim of this study is to evaluate the fluoride removal from contaminated water using
graphene-based new adsorbent material.

Method:
Graphene (G) was prepared by a facile liquid-phase exfoliation method. CeO2 nanoparticles
(NPs) were synthesized by the co-precipitation method. G was treated with CeO2 NPs in a probe sonicator
to generate G/Ce material in solution. Finally, the impregnation evaporation process synthesized
the G/Ce supported on activated carbon composite (G/Ce/AC).

Results:
FE-SEM analysis shows that the crumpling and scrolling sheets of G, the nanosized spherical
shape of CeO2 NPs and a thick layer of nano-sized spherical particles has built up on the surface of
graphene in G/Ce/AC composite. After conversion to G/Ce/AC Composite, the specific surface area
of graphene was increased from 3.08 to 485.3621 m2/g. The adsorption of fluoride on G/Ce/AC was
investigated using batch systems (effects of pH, contact time, adsorbent dosage and the initial fluoride
concentration), adsorption isotherm and kinetic studies. The pseudo-second order was the one that best
described the kinetic data, while the Langmuir isotherm best described the equilibrium data with a
maximum adsorption capacity equal to 27.9 mg/g.

Conclusion:
Therefore, the results show that the G/Ce/AC composite was well synthesized and has
excellent fluoride adsorption capacity compared to other materials already evaluated for this purpose.
A Universal Mental Health–Promoting Mobile App for Adolescents: Protocol for a Cluster Randomized Controlled Trial
Authors: Kaiser Sabine , Rye Marte , Jakobsen Reidar , Martinussen Monica , Høgsdal Helene , Kyrrestad Henriette 
Published: January 2023

Background
In times of increasing mental health problems among young people, strengthening efforts to improve mental health through mental health promotion and prevention becomes increasingly important. Effective measures that support young people in coping with negative thoughts, feelings, and stress are essential, not just for the individual but also for society.

Objective
The aim of this paper is to provide a description of a cluster randomized controlled trial that will be conducted to examine the effectiveness of Opp, a universal mental health–promoting mobile app for adolescents aged 13 to 19 years that provides information and exercises to better cope with stress, negative thoughts, and negative feelings. The protocol was developed in accordance with the SPIRIT checklist.

Methods
An effectiveness study will be conducted with 3 measurement points: preintervention (T1), 2 weeks after the intervention (T2), and about 1 month after the intervention (T3). Adolescents will be recruited from middle and high schools in Norway and randomly assigned to the intervention or control groups. Randomization will be conducted on the school level. Opp can be downloaded from the Google Play or App Store but is password protected with a 4-digit code, which will be removed after study completion. Participants in the intervention group will receive a text message with the code to unlock the app. The participants in the intervention group can use Opp without limits on length or time of use. Objective data on how long or how often the participants use the app will not be collected. However, the second and third questionnaires for the intervention group contain app-specific questions on, for example, the use of the app.

Results
Recruitment and data collection started in August and September 2022. So far, 381 adolescents have answered the first questionnaire. Data collection was expected to end in December 2022 but has had to be prolonged to approximately June 2023. The results of the study will be available in 2023 at the earliest.

Conclusions
This project will contribute unique knowledge to the field, as there are few studies that have examined the effects of universal health-promoting mobile apps for adolescents. However, several limitations have to be taken into account when interpreting the results, such as randomization on the school level, the short time frame in which the study was conducted, and the lack of objective data to monitor the use of the app.

Trial Registration
ClinicalTrials.gov NCT05211713; https://www.clinicaltrials.gov/ct2/show/NCT05211713

International Registered Report Identifier (IRRID)
PRR1-10.2196/42119
POTENTIAL OF KABAU LEAF ETHANOL EXTRACT (ARCHIDENDRON BUBALINUM (JACK.) I. C. NIELSEN) TO DECREASE OF BLOOD GLUCOSE LEVELS INDUCED ALLOXAN
Authors: RIASARI HESTI , WIBOWO DIKI PRAYUGO , FAUZI NOVI IRWAN 
Published: January 2023

Objective: This study describes the potential antidiabetic activity of ethanol extracts of Kabau leaves (Archidendron bubalinum)
Methods: Extraction was done using the maceration method with 96% ethanol as solvent. The simplicia and extracts were characterized, screened for phytochemicals using Thin Layer Chromatography (TLC). Blood glucose levels were examined by GOD-PAP enzymatic method. Wistar rat was induced by alloxan (120 mg/kg BW i. p) to hyperglycemic condition, the dose variations of Kabau leaves extract i. e 250, 500, and 1000 mg/kg BW (p. o). The data was statistically tested using one-way ANOVA with a confidence level of (p<0.05).
Results: The phytochemical screening showed the presence of alkaloids, flavonoids, phenolics, monoterpenes and sesquiterpenes, steroids, and triterpenoids, saponins. TLC showed that the extract contained spots (Rf 0.45) which are suspected to be flavone glycosides, biflavonyls, and unusually substituted flavones. Phenolic compounds (Rf 0.225; 0.25; 0.325 and 0.45) were characterized by a color change to blackish green after being sprayed with FeCl3. Saponin glycoside compounds (Rf 0.57) were characterized by the presence of purple spots after being sprayed with vanillin sulfate. Test animals in all test groups experienced hyperglycemia (>126 mg/dl) and a significant increase in blood glucose levels compared to the control group. MDA levels in test animals given a dose of 1000 mg/kg BW was 0.024±0.003.
Conclusion: Ethanol extract of Kabau leaves can reduce blood glucose levels in hyperglycemic rats by 33% at a dose of 1000 mg/kg BW. The results of one-way ANOVA (p<0.05) and Measurement of MDA levels in test animals was 0.024±0.003.
QUST AL HINDI (SAUSSUREA LAPPA): A NARRATIVE REVIEW OF ITS PHYTOCHEMISTRY AND PHARMACOLOGICAL POTENTIAL AGAINST COVID-19
Authors: S. SUKMAWATI , MUSFIROH IDA , MUCHTARIDI  , FRISTIOHADY ADRYAN 
Published: January 2023

In 2020, the World Health Organization officially designated Coronavirus Disease 2019 (COVID-19) to be global pandemic. Response of immune to SARS-CoV-2 infection includes a hyper-inflammatory state. Saussurea lappa is a medical plant known in several traditional medical systems, such as Persian and Indian medicine. S. lappa has anticancer, antiviral, antirheumatic, anti-inflammatory, and hepatoprotective properties as clinically demonstrated. The purpose of this article to analyze the content of chemical compounds and possible pharmacological activities to fight COVID-19. As primary data sources for this study, researchers looked at articles about the possibility of Saussurea lappa as an alternative in the treatment of COVID-19. Data were gathered online through various academic papers published from 2012 to 2022 derived from the PubMed and Google Scholar databases.
One of the components of Saussurea lappa is myrcene which might act on ACE receptors. SARS-CoV-2 enters cells via endocytosis after binding to the ACE2 receptor. The anti-inflammatory properties of Saussurea lappa can be used to treat COVID-19 by reducing inflammatory cytokinins (TNF-α, IL-1β). Further study and clinical trials are needed to prove the effectiveness of Saussurea lappa against COVID-19 patients. Saussurea lappa has a important role in treating COVID-19 based on the effects of active phytochemical compounds that have anti-inflammatory activity, antioxidant, immunomodulator, antcancer, antihepatotoxic, and antihipertension. The Qust al Hindi has not yet been a final drug for the treatment of COVID-19 for it must go through clinical trials on COVID-19 patients directly.
IDENTIFICATION OF FLAVONOIDS FROM ACALYPHA INDICA L. (EUPHORBIACEAE) AS CASPASE-3 ACTIVATORS USING MOLECULAR DOCKING AND MOLECULAR DYNAMICS
Authors: FEBRINA ELLIN , ASNAWI AIYI , ABDULAH RIZKY , LESTARI KERI , SUPRATMAN UNANG 
Published: January 2023

Objective: The purpose of this study was to determine the structural-based molecular interactions between flavonoids contained in Acalypha indica L. and caspase-3 by molecular docking and molecular dynamics (MD) simulations.
Methods: In a computer simulation, ten flavonoids contained in A. indica L. were evaluated for caspase-3 using the X-ray crystal structure of human caspase-3 (PDB ID 1NME). The AutoDock 4.2 software was used to study molecular docking, and MD simulations were done with GROMACS v2018.
Results: The results of molecular docking identified the top four compounds, namely nicotiflorin, naringenin, hesperetin, and kaempferol, with docking scores of-6.81,-6.45,-6.33, and-6.10 kcal/mol, respectively. According to the MD simulation results, nicotiflorin was most effective in stabilizing the complex with caspase-3, with a total energy (ΔGbind, MM-PBSA) of-96.315 kcal/mol.
Conclusion: This study showed that nicotiflorin was the flavonoid in A. indica L. that activated caspase-3 the best.