bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Potential of Fe‐Based Magnetic Nanomaterials for the Agriculture Sector
Authors: Le Wee Jia , Law Ming Chiat , Chan Yen San , Choy Sook Yan , Tiong Angnes Ngieng Tze 
Published: May 2022

AbstractIron‐based magnetic nanoparticles (MNPs) have been studied extensively for the past few decades. They have been applied in various applications, particularly in the biomedical sector. Due to their excellent physical and chemical properties, they have also been used widely in the agricultural sector. MNPs can be synthesized inexpensively and applied in large scale agricultural activities. This paper highlights the applications of iron‐based MNPs in the agricultural sector mainly as antimicrobial agents, plant growth promoters, site‐targeted delivery agents, nanosensors, detection and remediation for pesticide residue. Furthermore, the toxicity and transport of iron‐based MNPs in the soil‐plant system are also elucidated. These aspects have to be well‐understood before MNPs can be fully implemented effectively this pin the agricultural sector. Lastly, a hybrid nanomaterial, which is consisted of iron and magnesium oxide (MgO) nanoparticles (NPs), is proposed. This hybrid nanomaterial is expected to overcome the shortcomings of iron‐based MNPs.
Synthesis and Energetic Properties of Trending Metal‐Free Potential Green Primary Explosives: A Review
Authors: Tariq Qamar‐un‐Nisa , Manzoor Saira , Tariq Maher‐un‐Nisa , Cao Wen‐Li , Dong Wen‐Shuai , Arshad Faiza , Zhang Jian‐Guo 
Published: May 2022

AbstractThe requirements for the chemical to act as a primary explosive, its importance, and the hazards associated with heavy‐metal‐based primary explosives are all well‐stated in this review. In addition, it outlined the limitations of the heavy‐metal‐free primary explosives already in use. This analysis underlines the importance of green primary explosives with updated information. It summarizes the possible candidates of metal‐free new generation green primary explosives, including their preparation routes, energetic properties, applications, and comparisons to traditional primary explosives. Furthermore, this analysis also aims to discuss the necessity for metal‐free primary explosives as well as the significant problem of replacing traditional primary explosives.
Solvent Assisted Synthesis of Nitrogen and Sulfur Doped Blue and Yellow Emissive Carbon Dots and Their Applications as a Selective Cr(VI) Sensor and Patterning Agent
Authors: Bhatt Shreya , Vyas Gaurav , Paul Parimal 
Published: May 2022

AbstractPreparation of heteroatom doped fluorescent carbon dots (CDs) and their applications in sensing and bio‐imaging are showing growing interest. Herein, we report microwave‐assisted preparation of CDs using citric acid as carbon source and cysteine as nitrogen and sulfur source using water and formamide as solvent. CDs obtained using water as solvent exhibited blue emission (B‐CDs), whereas formamide as solvent yielded yellow emissive CDs (Y‐CDs). Doping of nitrogen and sulfur in CDs enhanced their fluorescence intensity substantially. The ion sensing study revealed that B‐CDs detect Cr(VI) with high selectivity and sensitivity in water, it has also been successfully tested with real samples following spiked method. The mechanistic study suggests that the ‘Inner Filter Effect’ is the main reason of fluorescence quenching of B‐CDs in presence of Cr(VI). For field application, agarose based sensing strips were prepared using B‐CDs and successfully tested. The CDs are also successfully tested as patterning agent.
A Deep Dive into the Conformational Dynamics of CYP3A4 : Understanding the Binding of Homotropic and Non‐homotropic Ligands for Mitigating Drug‐Drug interaction (DDI)
Authors: Koulgi Shruti , Jani Vinod , Phukan Samiron , Sonavane Uddhavesh , Joshi Rajendra , Kamboj Rajender Kumar , Palle Venkata 
Published: May 2022

AbstractCytochrome P450 (CYP) enzymes are well known for metabolism of drugs. The present study attempts to understand the homotropic cooperativity of CYP3A4 inhibitor Ketoconazole (KLN) and the plasticity of the active site upon binding to different drug chemotypes. To understand this, molecular dynamic (MD) simulation studies of four systems of CYP3A4 have been undertaken followed by structural analysis of the crystallographic structures bound to five drug molecules. Unlike earlier reports, our study revealed that the region following helix F and G ‐ helix H and preceding I‐ exhibited RMSF values in the range of 4–6 Å. The binding pattern of inhibitors may involve an initial binding at the peripheral site followed by their coordination with heme. Binding of KLN at the heme binding site was energetically more stable as compared to the KLN bound at other positions. The number of non‐bonded interactions appeared to increase between the ligands and the CYP3A4 residues when both the sites were occupied. Involvement of hydrophobic residues (I300, I301, F304, A305, T309) increased during the homotropic cooperativity of ligands. Binding of the ligand at the heme binding site followed by binding at the peripheral site induces homo cooperativity effect. We also report here that 3D volume occupancy of ligands determines the phenomenon of homotropic versus non‐homotropic effect which was observed from the binding mode analysis of KLN (homotropic ligand) and Ritonavir (non‐homotropic ligand).
Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids
Authors: Ali Akbar , Khalid Muhammad , Ashfaq Muhammad , Malik Abida Naseem , Tahir Muhammad Nawaz , Assiri Mohammed A. , Imran Muhammad , de AlcântaraMorais Sara Figueirêdo , Braga Ataualpa Albert Carmo 
Published: May 2022

AbstractThe effective preparation of pyrimethamine based co‐crystal salts with substituted benzoic acids (4‐nitrobenzoic acid 1 and 5‐chlorosalicylic acid 2) in methanol has been reported. The crystal structure of salt 1 and 2 is acquired through the x‐rays diffraction technique. Hirshfeld surface analysis elaborates the comparative study of the non‐covalent interactions in salt 1 and 2. In order to theoretically evaluate the non‐covalent interactions between molecular ions in salts 1 and 2, DFT and TD‐DFT calculations of molecular salts were performed. FMO and GRD analyses were performed to evaluate the reactivity of molecular ions. While, NBO, AIM and NCI analyses were performed to explore the non‐covalent interactions between cation and anions of molecular salts 1 and 2. The calculations demonstrated that salt 1 has H‐bond slightly stronger than salt 2 due to the withdrawing effect of ‐NO2 substituent group. The molecular anions reactivity allows different patterns of non‐covalent interactions that affect the salts arrangement in the crystal.
A Facile Method to Synthesize Co3O4 Catalyst for Efficient Chlorobenzene Combustion
Authors: Li Yan , Chen Jing , Hu Ziying , Lv Xue‐Long , Jia Hongpeng 
Published: May 2022

AbstractPreparation methods are essential for the synthesis of materials with diverse structures, which may lead to the different physicochemical properties. The activities of catalysts for volatile organic compounds (VOCs) combustion can be improved by optimizing the preparation methods. In this paper, a novel ammonium bicarbonate pyrolysis method is successfully applied to prepare Co3O4 catalyst (Co3O4‐A), which is not only facile in preparation, but also superior to the Co3O4 catalysts prepared by the hydrothermal, sol‐gel, MOFs pyrolysis and carbonate pyrolysis method in the performance of chlorobenzene catalytic oxidation with 90 % conversion and mineralization temperature at 310 and 325 °C, respectively (1000 ppm CB, Air, WHSV=60,000 mL ⋅ g−1 ⋅ h−1). Furthermore, Co3O4‐A catalyst can maintain high catalytic activity for a long time, and has high tolerance to water vapor, which indicates Co3O4‐A catalyst has a good potential application value in catalytic combustion of chlorobenzene.
Synthesis, Optical Properties and DNA‐Binding Behavior of a Quinoxaline Ring‐Fused π‐Elongated Chlorin – Efforts Towards Preparation of Long Wavelength Absorbing Porphyrinoids
Authors: Phadte Apeksha Ashok , Bhavana P. , Ghosal Subhas , Aduri Raviprasad , Banerjee Subhadeep 
Published: May 2022

AbstractA porphyrinoid containing cis‐diol pyrroline subunit and fused nitro‐quinoxaline π‐elongated unit at its peripheral β,β’‐positions was prepared. The UV‐visible spectrum exhibits typical chlorin‐like sharp Qy‐band, but significantly more red‐shifted (687 nm) and more intense than for a normal diol chlorin. The precursor porphyrin exhibited weak Q‐bands slightly above 650 nm. The same porphyrin exhibited a low pH dependent ∼40 nm red‐shift in its UV‐visible spectrum. Analysis of the frontier molecular orbital energies using electrochemical techniques and theoretical analysis of the lowest energy geometry of the porphyrin confirmed the roles of non‐planar conformation and electronic charge redistribution in inducing this spectral feature. In addition, biophysical and computational analysis of DNA‐binding behavior of these porphyrinoids indicated that groove binding induced by Van der Waals contacts was the preferred mode of interaction.
Antimicrobial Properties of Distichochlamys citrea M.F. Newman Rhizome n‐Hexane Extract against Streptococcus pyogenes: Experimental Evidences and Computational Screening
Authors: Van Hue Nguyen , Cuong To Dao , Quy Phan Tu , Bui Thanh Q. , Hai Nguyen Thi Thanh , Triet Nguyen Thanh , Thanh Doan Duy , Nhi Nguyen Thanh To , Thai Nguyen Minh , Van Chen Tran , Nhung Nguyen Thi Ai 
Published: May 2022

AbstractDistichochlamys citrea, an endemic plant species found only in Vietnam, traditionally known effective for internal inflammation and infection, thus considered as a promising natural antibiotic source. A variety of experimental‐computational methodologies were utilised. Gas chromatography‐mass spectrometry reveals twenty‐one bioactive components (C1‐C21) is found in the n‐hexan extract. Bioassays indicate its total antibiotic activity of high significance against Streptococcus pyogenes (IZD 14±2.0 mm; MIC value of 156.25 μg.mL−1). Docking simulation predicts C17 (DS −12.9 kcal.mol−1; RMSD 1.34 Å)>C14 (DS −12.3 kcal.mol−1; RMSD 1.58 Å)>C16 (DS −12.0 kcal.mol−1; RMSD 1.30 Å) as the most effective inhibitors towards S‐ribosylhomocysteine lyase structure (UniProtKB: P0C0C7). Quantitative structure‐activity relationships suggest all the compounds are predicted with high biocompatibility in reference for oral drug development, and specifiy C1‐C21 especially safe for use in vertebrates. The results preliminarily confirm the significant antibiotic activity of Distichochlamys citrea and encourage further in‐depth experiments in order to harness its pharmacological potentiality.
Visible‐Light‐Promoted Synthesis of Arylthiopyrimidines through Oxidative Coupling of Pyrimidine Disulfides with Arylhydrazines
Authors: Zhao Xue‐Jun , Wang Wen‐Peng , Zhang Bo‐Sheng , Quan Zheng‐Jun , Wang Xi‐Cun 
Published: May 2022

AbstractThis report describes the oxidative coupling reaction of dithiopyrimidines with phenylhydrazine hydrochlorides to synthesize a series of arylthiopyrimidine derivatives. The reaction does not require transition metals as catalysts, and uses organic dye rose bengal as photocatalyst and air as oxidant. The reaction conditions are mild and meet the requirements of green chemistry. In addition, the method has a wide scope of substrates and good tolerance of functional groups. The control experiment showed that the reaction may be a free radical mechanism, and the molecular weight of the intermediate was captured by high‐resolution mass spectrometry.
Synthesis of a Near‐Infrared Fluorescence Turn‐On Probe Based on Dicyanoisophorone for HS−‐Detection in Cancer Cells and Zebrafish in Pure Water Media
Authors: Huang Xuelong , Lan Ning , Jiang Fan , He Haifeng , Zhong Jiang 
Published: May 2022

AbstractIt is still a huge challenge to develop novel near‐infrared (NIR) probes with high selectivity and sensitivity for the detection of HS− anions in pure water medium. Herein, a novel dicyanoisophorone‐based NIR fluorescent turn‐on probe for HS− anions is reported. This probe displays a highly selective and sensitive (detection limit: 1.35 μM) with emission wavelength at 675 nm in pure water by using a schiff base group as a selective reaction site for HS−. Moreover, probe DCI‐SB can be used for tracking HS− anions in HeLa cells and zebrafish, indicating that it can be potentially applied for HS− anions sensing in biology fields.
PIDA‐Mediated Intramolecular N‐N Bond Formation to Access 2‐Aminoindazoles and 2,2′‐Biindazoles**
Authors: Patel Girija , Maurya Rahul K. , Tyagi Shaifali , Kant Ruchir , Yadav Prem P. 
Published: May 2022

AbstractA synthesis of 2‐aminoindazole and 2,2′‐biindazole derivatives from corresponding hydrazones using phenyliodine(III) diacetate (PIDA) as oxidant is reported at ambient temperature. This oxidative intramolecular cyclization reaction proceeds through the formation of the N−N bond. This protocol is metal‐free, operationally simple, has a short reaction time, and proceeds in ethyl acetate (preferred green solvent). Indazole core moieties are well established for their biological activity similarly 2‐aminoindazoles may also possess biological significance. A plausible reaction pathway has been reported based on a few control experiments.
Gallic‐Acid‐Modified Naphthalimide Containing Disulfide Bond as Reduction‐Responsive Supramolecular Organogelator
Authors: Pei Qiang , Han Qingqing , Tang Fang , Wu Jinjin , Xu Shijie , Zhang Mengyao , Ding Aixiang 
Published: May 2022

AbstractThe development of low molecular‐weight gelators for the construction of stimuli‐responsive gels is increasing attention because of the great application potential. In this work, we report the design and synthesis of two new naphthalimide derivatives, GSSN and GN, as supramolecular organogelators. GSSN contains a disulfide bond in the molecule, while GN contains no disulfide bond. As a result, only GSSN exhibited reduction responsiveness. A series of tests, including UV‐vis, temperature‐dependent 1H NMR, XRD, and SEM, were carried out to characterize the gelation capability and probe into the gelation mechanism. Results showed that GN can gelate more organic solvents than GSSN. Both hydrogen bonding and π stacking contribute to the gelation. Due to the difference in the assembly of the organogelator molecules, the organogels formed by GSSN and GN presented distinct morphologies. Moreover, strong hydrophobicity was found in the organogel films of GSSN and GN, suggesting potential application as hydrophobic coating materials.
Synthesis, Characterization and Complex Evaluation of Antibacterial Activity and Cytotoxicity of New Arylmethylidene Ketones and Pyrimidines with Camphane Skeletons
Authors: Slavchev Ivaylo M. , Mitrev Yavor , Shivachev Boris , Valcheva Violeta , Dogonadze Marine , Solovieva Natalia , Vyazovaya Anna , Mokrousov Igor , Link Wolfgang , Jiménez Lucía , Cautain Bastien , Mackenzie Thomas A. , Portugal Isabel , Lopes Francisca , Capela Rita , Perdigão João , Dobrikov Georgi M. 
Published: May 2022

AbstractThe synthesis of 20 arylidenecamphors and 15 pyrimidines with camphane skeleton is described in the current report. A modified method for preparation of sterically hindered 2‐aminopyrimidines in two steps was demonstrated. The evaluation of their in vitro activity against Mycobacterium tuberculosis H37Rv showed different MIC values (up to 0.91 μM for ketone 39). Compound 35 demonstrated moderate (8.23 μM), but sustainable activity toward a collection of drug‐resistant M. tuberculosis strains. Many of the compounds (especially among 2‐aminopyridines 42–56) exhibited good to excellent activity against different strains of pathogenic bacteria and fungi (MIC up to 0.60 μM for compound 50), compared with reference antibiotics. Many of the newly designed compounds possess also in vitro cytotoxicity.
Assessing the Activity Trend of Metal Nitride Catalysts for Ammonia Synthesis Based on Theory of Chemical Potential Kinetics
Authors: Hu Jingya , Yang Bo , Liu Zhi 
Published: May 2022

AbstractAmmonia synthesis is like a never‐ending catalytic race over the past century with various efficient catalysts developed. Amongst them, metal nitrides (MNs) have been widely investigated and reported to be active. Here, we propose a simple but efficient approach to assess the activity trend of metal nitride catalysts for ammonia synthesis with density functional calculations. Based on theory of chemical potential kinetics and an extended two‐step kinetic model, taking the nitrogen vacancy formation energy and the nitrogen molecular or dissociative adsorption energy as descriptors, we obtain the optimal descriptor window for a good MN catalyst and find CeN, LaN, VN and NbN as promising candidates. These catalysts are reported in previous experimental studies to show excellent performance for the ammonia synthesis reaction. Subsequently, the candidates determined are further verified with free energy profiles obtained for all possible reaction pathways and intermediates, and the stabilities of these catalysts are also discussed.
Association between maternal oxygenation and brain growth in fetuses with left‐sided cardiac obstructive lesions
Authors: Xu R. , Zhou J. , Zhou D. , Deng W. , Xie L. , Zhou Q. C. , Zeng S. 
Published: May 2022

ABSTRACTObjectiveImpaired brain growth has been observed in fetuses with left‐sided obstructive lesions (LSOL). Maternal oxygenation (MO) can alter fetal cerebral oxygenation and vascular reactivity. Our aim was to observe whether brain growth improves during MO in fetuses with LSOL.MethodsForty‐six fetuses with LSOL and 23 control fetuses were enrolled in this prospective longitudinal study. Fetuses with LSOL were subgrouped into those with MO (LSOL‐MO, n = 23) and those without MO (LSOL‐nMO, n = 23). Fetal head circumference (HC) and total intracranial volume (TIV) were evaluated serially at 4‐week intervals. Brain biometry and growth were analyzed using linear mixed models adjusted for gestational age and sex. Spearman's correlation coefficients were calculated to identify baseline characteristics predictive of brain growth in the LSOL‐MO group.ResultsDuration of MO therapy had significant interaction effects on cerebral biometry in fetuses with LSOL. TIV increased more rapidly after 8 weeks of oxygen exposure and HC was larger after 16 weeks of oxygen exposure in the LSOL‐MO group compared with the LSOL‐nMO group (P < 0.001). The change in TIV at the final time‐ point relative to the initial timepoint in the LSOL‐MO group correlated negatively with the baseline pulsatility index of the middle cerebral artery (r = –0.58, P = 0.003) and baseline myocardial performance index of the left ventricle (r = –0.68, P < 0.001).ConclusionsTIV and HC increased faster in fetuses with LSOL which had MO compared with those that did not. Lower cerebral vascular resistance and preserved left heart function at baseline may predict greater cerebral biometric growth during MO. Additional research, including larger serial studies, is needed to confirm these preliminary findings and evaluate the clinical application of MO in this population. © 2022 International Society of Ultrasound in Obstetrics and Gynecology.
Blood–brain barrier leakage years after pre‐eclampsia: dynamic contrast‐enhanced 7‐Tesla MRI study
Authors: Canjels L. P. W. , Jansen J. F. A. , Alers R. J. , Ghossein‐Doha C. , van den Kerkhof M. , Schiffer V. M. M. M. , Mulder E. , Gerretsen S. C. , Aldenkamp A. P. , Hurks P. P. M. , van de Ven V. , Spaanderman M. E. A. , Backes W. H. 
Published: May 2022

ABSTRACTObjectivePre‐eclampsia is a hypertensive complication of pregnancy that is associated with an increased risk of long‐term cardiovascular and cerebrovascular disorders. Although the underlying mechanism of persistent susceptibility to cerebral complications after pre‐eclampsia remains largely unclear, impaired blood–brain barrier (BBB) integrity has been suggested to precede several cerebrovascular diseases. In this study, we aimed to investigate the integrity of the BBB years after pre‐eclampsia.MethodsThis was an observational study of premenopausal formerly pre‐eclamptic women and controls with a history of normotensive pregnancy who underwent cerebral magnetic resonance imaging (MRI) at ultra‐high field (7 Tesla) to assess the integrity of the BBB. Permeability of the BBB was determined by assessing leakage rate and fractional leakage volume of the contrast agent gadobutrol using dynamic contrast‐enhanced MRI. BBB leakage measures were determined for the whole brain and lobar white and gray matter. Multivariable analyses were performed, and odds ratios were calculated to compare women with and those without a history of pre‐eclampsia, adjusting for potential confounding effects of age, hypertension status at MRI and Fazekas score.ResultsTwenty‐two formerly pre‐eclamptic women (mean age, 37.8 ± 5.4 years) and 13 control women with a history of normotensive pregnancy (mean age, 40.8 ± 5.5 years) were included in the study. The time since the index pregnancy was 6.6 ± 3.2 years in the pre‐eclamptic group and 9.0 ± 3.7 years in controls. The leakage rate and fractional leakage volume were significantly higher in formerly pre‐eclamptic women than in controls in the global white (P = 0.001) and gray (P = 0.02) matter. Regionally, the frontal (P = 0.04) and parietal (P = 0.009) cortical gray matter, and the frontal (P = 0.001), temporal (P < 0.05) and occipital (P = 0.007) white matter showed higher leakage rates in formerly pre‐eclamptic women. The odds of a high leakage rate after pre‐eclampsia were generally higher in white‐matter regions than in gray‐matter regions.ConclusionThis observational study demonstrates global impairment of the BBB years after a pre‐eclamptic pregnancy, which could be an early marker of long‐term cerebrovascular disorders. © 2022 The Authors. Ultrasound in Obstetrics & Gynecology published by John Wiley & Sons Ltd on behalf of International Society of Ultrasound in Obstetrics and Gynecology.
Pictures Without FGM/C
Authors: Abdulcadir Jasmine , Guedj Noémie Sachs , Yaron Michal , Abdulcadir Omar , Albert Juliet , Caillet Martin , Catania Lucrezia , Creighton Sarah M. , Deguette Céline , Dubuc Elise , Earp Brian D. , Essén Birgitta , Hodes Deborah , Marcusan Adriana Kaplan , Mishori Ranit , Ottenheimer Deborah , Richard Fabienne , Sy Aida , Touré Moustapha , Valladolid Amelia , Vercoutere Anneke , Vissandjée Bilkis , Young Janine 
Published: May 2022

AbstractPictures without FGM/C and without lesions. This chapter will help the physician:
Pictures with Potential Differential Diagnosis of FGM/C
Authors: Abdulcadir Jasmine , Guedj Noémie Sachs , Yaron Michal , Abdulcadir Omar , Albert Juliet , Caillet Martin , Catania Lucrezia , Creighton Sarah M. , Deguette Céline , Dubuc Elise , Earp Brian D. , Essén Birgitta , Hodes Deborah , Marcusan Adriana Kaplan , Mishori Ranit , Ottenheimer Deborah , Richard Fabienne , Sy Aida , Touré Moustapha , Valladolid Amelia , Vercoutere Anneke , Vissandjée Bilkis , Young Janine 
Published: May 2022

AbstractLabial and Clitoral adhesion. Examples of convergence of inner labia under the glans and intersection with clitoral hood.