bluuebunny/crossref_metadata_2025 huggingface dataset:
Gonadal Soma-Derived Factor Expression is a Potential Biomarker for Predicting the Effects of Endocrine-Disrupting Chemicals on Gonadal Differentiation in Japanese Medaka (Oryzias Latipes)
Authors: Horie Yoshifumi , Kanazawa Nobuhiro , Takahashi Chiho , Tatarazako Norihisa , Iguchi Taisen
Published: May 2022

Chemicals with androgenic or estrogenic activity induce the sex reversal and/or intersex condition in various teleost fish species. Previously, we reported that exposure to 17α-methyltestosterone, bisphenol A, or 4-nonylphenol induces changes in expression of the gonadal soma-derived factor (gsdf) gene accompanied by disruption of gonadal differentiation in Japanese medaka (Oryzias latipes). These findings suggest that gsdf expression might be a useful biomarker for predicting the potential effect of chemicals on gonadal differentiation. We examined the gsdf expression in Japanese medaka exposed to chemicals with estrogenic or androgenic activity. Exposure to the androgenic steroid 17β-trenbolone at 0.5–22.1 μg/L induced the development of ovotestis (presence of ovarian tissue with testicular tissue) and female-to-male sex reversal in XX embryos, and exposure at 6.32 and 22.1 μg/L significantly increased gsdf expression in XX embryos compared with controls at developmental stage 38 (1 day before hatching). In the present study, no statistically significant difference in gsdf mRNA expression was observed after exposure to 17β-estradiol, 17α-ethinylestradiol, and 4-t-octylphenol, which have estrogenic activity. In addition, antiandrogenic chemicals or chemicals without endocrine-disrupting activity did not induce changes in gsdf expression in XX or XY embryos. Thus, an increase in gsdf expression after androgen exposure was observed in XX embryos. Together, these findings indicate that gsdf expression might be useful for predicting the adverse effect of chemicals on gonadal differentiation. Environ Toxicol Chem 2022;41:1875–1884. © 2022 SETAC
Context dependence in the symbiosis betweenDictyostelium discoideumandParaburkholderia
Authors: Scott Trey J. , Queller David C. , Strassmann Joan E.
Published: May 2022

Symbiotic interactions change with environmental context. Measuring these context-dependent effects in hosts and symbionts is critical to determining the nature of symbiotic interactions. We investigated context dependence in the symbiosis between social amoeba hosts and their inedible Paraburkholderia bacterial symbionts, where the context is the abundance of host food bacteria. Paraburkholderia have been shown to harm hosts dispersed to food-rich environments, but aid hosts dispersed to food-poor environments by allowing hosts to carry food bacteria. Through measuring symbiont density and host spore production, we show that this food context matters in three other ways. First, it matters for symbionts, who suffer a greater cost from competition with food bacteria in the food-rich context. Second, it matters for host-symbiont conflict, changing how symbiont density negatively impacts host spore production. Third, data-based simulations show that symbiosis often provides a long-term fitness advantage for hosts after rounds of growth and dispersal in variable food contexts, especially when conditions are harsh with little food. These results show how food context can have many consequences for the Dictyostelium-Paraburkholderia symbiosis and that both sides can frequently benefit.
Pharmaceutical SH2 domain–containing protein tyrosine phosphatase 2 inhibition suppresses primary and metastasized liver tumors by provoking hepatic innate immunity
Authors: Liu Jacey J. , Xin Bing , Du Li , Chen Lydia , Long Yanyan , Feng Gen‐Sheng
Published: May 2022

Background and Aims:

SH2 domain–containing protein tyrosine phosphatase 2 (Shp2) is the first identified pro‐oncogenic tyrosine phosphatase that acts downstream of receptor tyrosine kinases (RTKs) to promote Ras–extracellular signal–regulated kinase signaling. However, this phosphatase was also shown to be antitumorigenic in HCC. This study is aimed at deciphering paradoxical Shp2 functions and mechanisms in hepatocarcinogenesis and at exploring its value as a pharmaceutical target in HCC therapy.

Approaches and Results:

We took both genetic and pharmaceutical approaches to examine the effects of Shp2 inhibition on primary liver cancers driven by various oncogenes and on metastasized liver tumors. We show here that the catalytic activity of Shp2 was essential for relay of oncogenic signals from RTKs in HCC and that chemical inhibition of Shp2 robustly suppressed HCC driven by RTKs. However, in contrast to a tumor‐promoting hepatic niche generated by genetically deleting Shp2 in hepatocytes, treatment with a specific Shp2 inhibitor had a tumor‐suppressing effect on metastasized liver tumor progression. Mechanistically, the Shp2 inhibitor enhanced antitumor innate immunity by down‐regulating inflammatory cytokines, suppressing the chemokine (C‐C motif) receptor 5 signaling axis, but up‐regulating interferon‐β secretion.

Conclusions

These results unveil complex mechanisms for the tumor‐suppressing effect of pharmaceutical Shp2 inhibition in the liver immune environment. We provide a proof of principle for clinical trials with specific Shp2 inhibitors in patients with primary and metastasized liver cancer.
Precision farming and environmental pesticide regulation in the EU—How does it fit together?
Authors: Faupel Michael , von Blanckenhagen Felix , Lückmann Johannes , Ruf Daniel , Wiedemann Gisela , Ludwigs Jan-Dieter
Published: May 2022

Precision farming technology allows pesticides to be applied precisely to the target while leaving the rest of the field untreated. In the regulation of pesticides, however, a homogeneously sprayed field is considered as the standard scenario. To this end, the current status of pesticide risk assessment from the perspective of terrestrial vertebrates, terrestrial invertebrates, and plants as well as aquatic organisms was examined with respect to the EU registration of a pesticide to be applied via precision farming techniques. We highlight which and how respective parts of the technical procedures could be adapted to account for this technology. Our results demonstrate that large parts of risk assessment procedures can be modified, reducing pesticide application and the exposure to the environment. However, further studies and definite procedures are essential to realistically apply, for example, area restriction in the currently required environmental risk assessment schemes. Precision farming has then great potential to achieve the political and public goal of reducing pesticide use, increasing environmental safety, and enhancing the needs of a sustainable agricultural practice. Integr Environ Assess Manag 2023;19:17–23. © 2022 SETAC
PC‐SNet for automated detection of prostate cancer in multiparametric‐magnetic resonance imaging
Authors: Juneja Mamta , Saini Sumindar Kaur , Acharjee Rajarshi , Kaul Sambhav , Thakur Niharika , Jindal Prashant
Published: May 2022

Prostate cancer (PCa) is responsible for the maximum deaths of men across the world after lung cancer; hence, it should be diagnosed in the initial stages. Magnetic resonance imaging (MRI) commonly diagnoses PCa due to better visibility of desired organ and cancerous region over other modalities. Therefore, development of MRI‐based computer‐aided diagnosis (CAD) systems for PCa has become a recent area of research. Conventional methodologies used by researchers and radiologists were time consuming and prone to subjective errors due to manual interpretation. Thus, the CAD system helps in the early detection of PCa by reducing the computational complexity and increasing the detection accuracy with less chances of subjective errors. This article proposes a deep learning–based methodology named prostate cancer segmentation network (PC‐SNet) for the segmentation of the region of interest (ROI) from the MRI sub‐modalities T2‐weighted (T2W) and dynamic contrast enhanced (DCE). Further, the performance is analyzed using parameters such as accuracy, Mathews correlation coefficient (MCC), dice similarity coefficient (DSC), Jaccard Index (JI) or intersection over union (IOU), F‐score, and Hausdorff distance (HD). Finally, the performance of PC‐SNet is found to outperform fully convolutional network (FCN), semantic pixel wise segmentation (SegNet), residual network (ResNet), UNet, and ENet architectures.
Effects of diet education on empowerment for individuals who have an increased risk of developing breast or colon cancer: A pilot study
Authors: Tlusty Kaitlyn , Jackson Mariah , Riley Bronson , Blase Terri
Published: May 2022

Strong evidence indicates following a healthy diet reduces cancer risk; however, the impact of diet education on empowerment on individuals with an increased cancer risk has not been evaluated. Study participants included patients who had met with a cancer genetic counselor without a history of cancer. Participants received pre‐ and post‐diet education surveys including questions to measure empowerment and feedback for diet education in relation to cancer risk. Empowerment was measured using a ten‐question survey adapted from the Genetic Counseling Outcome Scale. The diet education intervention consisted of viewing an infographic created for this study based on recommendations for diets that reduce cancer risk by the World Cancer Research Fund and American Institute for Cancer Research. Twenty‐eight participants completed both surveys and reviewed the diet education intervention. There was no change in empowerment between pre‐ and post‐ diet education (mean change = −0.5; p = 0.49). Participants previously learned about the relationship between a healthy diet and cancer risk reduction from several sources including family and friends (25.0%), online (25.0%), and primary care providers (25.0%). Most participants preferred diet education to be delivered online (42.9%), followed by on paper (39.3%), and in‐person delivery (17.9%). This pilot study promotes further investigation on the impact of diet or lifestyle education on individuals who have a predisposition to developing cancer. While the results demonstrated no change in empowerment because of diet education, the results established a desire for learning about a healthy diet related to cancer risk and preferences for the modes of delivering education.
KIR2DL5B and HLA DRB1*12 alleles seems to be associated with protection against HIV‐1 in serodiscordant couples in Burkina Faso
Authors: Lallogo Tatiana Doriane , Djigma Florencia W. , Sorgho Pegdwendé Abel , Martinson Jeremy James , Compaore Tégwindé Rebeca , Traore Lassina , Bado Prosper , Bazie Bapio Valérie Elvira Jean Télesphore , Amegnona Lanyo Jospin , Kagone Thérèse S. , Ouedraogo Rogomenoma Alice , Ilboudo Denise P. , Obiri‐Yeboah Dorcas , Yonli Albert T. , Simpore Jacques
Published: May 2022

The human immunodeficiency virus (HIV) belongs to the Retroviridae family and remains a public health problem in sub‐Saharan Africa. Recent reports from WHO have shown that 33 million people died from HIV infections. HIV is one of the most serious fatal human diseases of the 20th and 21st centuries. However, variations in genetic and immunological factors are associated with protection against HIV infection in uninfected people exposed to HIV. This is the case with naturals killers which play an important role in the progression or regression of HIV infection. The objective of this study is to characterize certain HLA (human leukocyte antigen) class II genes and KIR genes in HIV‐1 serodiscordant couples in Burkina Faso. This study was carried out at Burkina Faso among nineteen (19) HIV‐1 serodiscordant couples. Classical multiplex PCR (SSP‐PCR) was used to characterize the presence or absence of the KIR genes and certain class II HLAs (DRB1*11 and DRB1*12). The characterization of the KIR and HLA genes DRB1*11, DRB1*12 in this study demonstrated that the inhibitor KIR2DL5B, would confer protection against HIV‐1 infection in seronegative partners (odd ratio [OR] = 0.13 [0.02−0.72] and p = 0.029), and the HLA DRB1*12 allele was associated with protection against HIV‐1 infection in seronegative partners (OR = 0.16 [0.03−0.77] and p = 0.038). AA and Bx haplotypes were not found to be associated with HIV‐1 infection in serodiscordant couples. This study confirms the involvement of the KIR genes in viral pathologies such as HIV‐1 infection. Future larger‐scale studies may provide a better understanding of the molecular mechanism by which the KIR haplotype and combination of KIR/HLA are associated with protection against HIV infection.
Shrub encroachment impaired the structure and functioning of alpine meadow communities on the Qinghai–Tibetan Plateau
Authors: Zhang Zhenchao , Liu Yi‐Fan , Cui Zeng , Huang Ze , Liu Yu , Leite Pedro A. M. , Zhao Jingxue , Wu Gao‐Lin
Published: May 2022

Shrub encroachment has been rapidly occurring due to climate change, with profound ecological consequences for the alpine meadows of the Qinghai–Tibetan Plateau. Here, we conducted field surveys along a shrub coverage gradient to examine the effects of shrub encroachment on the structure and functioning of alpine meadows' plant communities. Our results showed that the overall coverage, density, aboveground biomass, species richness, and diversity of meadow community gradually declined with increasing levels of shrub encroachment, especially when shrub coverage exceeded 60%. Aboveground ecosystem multifunctionality also decreased along the shrub coverage gradient. With 90% shrub coverage, the relative importance value of the forbs functional group significantly increased while the Cyperaceae functional group showed the opposite trend: the originally dominant sedges Carex moorcroftii and Kobresia myosuroides were replaced by the forbs Androsace umbellate and Polygonum sparsipilosum. Additionally, shrub encroachment had a strong effect on nonrandom herb species extinction and colonization. At shrub coverages higher than 60%, there were 9 herb species absent and 18 new species colonizing—7 of which were only observed in meadows with 90% shrub coverage. Rare species and those with lower stature were more likely to go extinct, while taller and shade‐tolerant species tended to colonize areas with increasing shrub coverage. Overall, our results indicate that shrub encroachment negatively affects herbaceous community structure and functioning, which has important implications for the management of alpine meadows of the Qinghai–Tibetan Plateau under ongoing climate change.
Preliminary group classification of the boundary layer equations of a thermodependent fluid
Authors: Amtout Tarik , Cheikhi Adil , Er‐Riani Mustapha , El Jarroudi Mustapha
Published: May 2022

In this work, we perform preliminary group classification of boundary layer equations of a thermodependent fluid around any profile. These equations involve three parameters: the shear stress, the thermal conductivity, and the pressure gradient. Using optimal system of subalgebras method, we establish the existence of constitutive laws that give rise to self‐similar solutions compatible with the boundary conditions.
Asymptotic behavior of the linear consensus model with delay and anticipation
Authors: Haskovec Jan
Published: May 2022

We study asymptotic behavior of solutions of the first‐order linear consensus model with delay and anticipation, which is a system of neutral delay differential equations. We consider both the transmission‐type and reaction‐type delay that are motivated by modeling inputs. Studying the simplified case of two agents, we show that, depending on the parameter regime, anticipation may have both a stabilizing and destabilizing effect on the solutions. In particular, we demonstrate numerically that moderate level of anticipation generically promotes convergence towards consensus, while too high level disturbs it. Motivated by this observation, we derive sufficient conditions for asymptotic consensus in multiple‐agent systems, which are explicit in the parameter values delay length and anticipation level. The proofs are based on construction of suitable Lyapunov‐type functionals.
Accurate dose measurements using Cherenkov emission polarization imaging
Authors: Cloutier Émily , Archambault Louis , Beaulieu Luc
Published: May 2022

Purpose

Cherenkov radiation carries the potential of direct in‐water dose measurements, but its precision is currently limited by a strong anisotropy. Taking advantage of polarization imaging, this work proposes a new approach for high‐accuracy Cherenkov emission dose measurements.

Methods

Cherenkov radiation produced in a 15 × 15 × 20‐cm3 water tank is imaged with a cooled charge‐coupled device (CCD) camera from four polarizer transmission axes [0, 45, 90, 135°]. The water tank is positioned at the isocenter of a 5 × 5‐cm2, 6‐, and 18‐MV photon beam. Using Malus’ law, the polarized portion of the signal is extracted. Corrections are applied to the polarized signal following azimuthal and polar Cherenkov emission angular distributions extracted from Monte Carlo simulations. Projected percent depth dose and beam profiles are measured and compared with the prediction from a treatment planning system (TPS).

Results

Corrected polarized signals on the central axis reduced deviations at depth (mean ± standard deviation) from 8% ± 5% to 0.8% ± 1% at 6 MV and 8% ± 7% to 1% ± 3% at 18 MV. For the profile measurement, differences between the corrected polarized signal and the TPS calculations are 1% ± 3% and 2% ± 3% on the central axis at 6 and 18 MV respectively. In these conditions, Cherenkov emission is shown to be partly polarized.

Conclusions

This work proposes a novel polarization imaging approach enabling high‐precision water‐based dose measurements using the Cherenkov radiation. The method allows a correction of the Cherenkov emission anisotropy within 4% on the beam central axis and in depth.
The safety of rapid infusion levetiracetam: A systematic review
Authors: Jense Alexa , Douville Alyssa , Weiss Ashley
Published: May 2022

Epilepsy is a common diagnosis and can quickly progress to status epilepticus which requires rapid treatment. Levetiracetam is a frequent treatment choice in these situations. The approved administration of intravenous levetiracetam is an infusion over 15 min. In recent years, studies have been published on faster infusion rates of levetiracetam. The objective of this review is to discuss the safety of levetiracetam as an intravenous push at a rate quicker than recommended. A literature search using PubMed, Cochrane Library, ClinicalTrials.gov, and Google Scholar resulted in 192 articles. Inclusion criteria consisted of English language, human studies, use of levetiracetam administered intravenously at a rate faster than 15 min, discussion of safety, and full‐text availability. After screening, nine articles remained for inclusion. Of the nine articles, one was a prospective, open‐label study, six were retrospective studies, and two were open‐label, randomized controlled trials. The most common rapid infusion speed was 5 min and doses ranged from 280 to 4500 mg. Some of these trials used undiluted levetiracetam and many reported that peripheral access was used for a portion or all of the administrations. There were few adverse effects, including specific adverse effects relating to medication concentration and speed of infusion, in all the studies. Administration of intravenous levetiracetam at a rate faster than recommended in the labeling information appears to be safe and tolerable and can be given via a peripheral line. Rapid infusion of levetiracetam is a beneficial method of administration in an acute care setting where patients need rapid attainment of therapeutic levels of antiepileptic medications. Additional research is needed to ensure that rapid administration of intravenous levetiracetam is as efficacious as the traditional dosing method.
The structure of strong Indian monsoon low‐pressure systems in subseasonal‐to‐seasonal prediction models
Authors: Deoras A. , Turner A. G. , Hunt K. M. R.
Published: May 2022

The structure of strong Indian monsoon low‐pressure systems (LPSs) up to forecast lead times of 15 days in 11 models of the Subseasonal‐to‐Seasonal (S2S) Prediction Project is analysed. Strong LPS (SLPS) tracks are obtained from a catalogue of LPSs tracked in all ensemble members of the S2S models during a common reforecast period of June–September 1999–2010. SLPSs, which have a minimum intensity equal to at least the upper‐quartile intensity of all LPSs, are then composited to generate horizontal and vertical structures of several dynamic and thermodynamic fields. The evolution of fields with forecast lead time and during LPS lifecycle is analysed. Furthermore, the simulation of the lower‐tropospheric monsoon circulation, precipitation biases, and the precipitation contribution of LPSs are analysed. All S2S models and the multimodel mean simulate the lower‐tropospheric monsoon circulation, but prominent dry biases are observed in the Australian Bureau of Meteorology and Environment and Climate Change Canada models. The precipitation contribution of LPSs to the summer mean precipitation is smaller in all S2S models than in tracks derived from ERA‐Interim reanalysis. The location and amplitude of the lower‐tropospheric cold core and the location of maximum precipitation are not well simulated by many models, particularly by the Hydrometeorological Centre of Russia model, in which the cold core is missing altogether. The structure of relative vorticity anomaly in all S2S models and the multimodel mean is shallower and weaker than in ERA‐Interim and MERRA‐2 reanalyses. Though the cold core intensifies through the LPS lifecycle in all models, the warm core features a midlife maximum, except in models such as Australian Bureau of Meteorology and China Meteorological Administration. These results demonstrate the potential for S2S models at simulating the structure of SLPSs, benefiting stakeholders that use S2S models for forecasting.
Distributed bearing‐based formation control and network localization with exogenous disturbances
Authors: Bae Yoo‐Bin , Kwon Seong‐Ho , Lim Young‐Hun , Ahn Hyo‐Sung
Published: May 2022

In this article, we present a generalized robust stability analysis for distributed bearing‐based formation control and network localization systems in a global reference frame. Different from many existing studies under ideal circumstances, we analyze stability of bearing‐based systems with general time‐varying exogenous disturbances. In addition to analyzing stability, explicit upper‐boundary sets of bearing formation control and network localization errors are derived via Lyapunov stability analysis. By computing the upper‐boundary sets of errors, we could obtain beneficial information for reducing and estimating the bounded errors. Since various sources of disturbances exist in reality, the research on robustness issues in this direction has potential benefits for practical applications to deal with system errors.
Polyamine‐Assisted Rapid Gold Nanocluster Synthesis via Electrostatic Attraction‐Facilitated Core Approaching
Authors: Zhou He , Zhang Jing , Liu Ying , Liu Wencai , Tang Ying , Yuan Zhiqin , Lu Chao
Published: May 2022

Thiolate‐stabilized gold nanoclusters (Au NCs) are widely used in bioimaging, chemical sensing, and emitting devices because of their good solubility, great stability and versatile optical/chemical properties. However, most conventional synthetic strategies reported so far suffer long reaction time, which limits the rapid and large‐scale synthesis of Au NCs. In this study, a simple electrostatic attraction‐assisted core approaching strategy was developed, which accelerates the synthesis of Au NCs by introducing polyamine (hyperbranched polyetheneimine, hPEI). As a case study, the tactic was demonstrated for the rapid preparation of Au NCs based on glutathione (GSH)‐HAuCl4 system within 1.5 h. The synthesis includes two steps: first, negatively charged Au(I)‐GSH complex under basic condition (pH 9) was adsorbed onto hPEI surface via electrostatic attraction; second, aurophilic attraction of Au(I) centers benefited the formation of Au NCs. With such a strategy, copper nanoclusters (Cu NCs) can also be quickly prepared within 30 min.
Synthesis of Sn and Zr‐Doped BiVO4 Nanocatalyst with Enhanced Photocatalytic and Photoelectrochemical Activity
Authors: Moscow Subramanian , Kavinkumar Veerappan , Sriramkumar Masilamani , Kalaikathir S. Prabath Reshmi , Jothivenkatachalam Kandasamy , Fu Yen‐Pei , Anandan Srinivasan
Published: May 2022

Herein, a facile microwave route to synthesized of Tin (Sn) and Zirconium (Zr) doped BiVO4 with enhanced photocatalytic and photoelectrochemical performance are demonstrated. X‐ray diffraction (XRD) studies confirmed the monoclinic‐tetragonal structure of metal doped BiVO4. Field Emission Scanning Electron Microscopy (FE‐SEM) images confirmed the sphere like morphology while bare is in floral structure. The Raman (RS) and Fourier Transform Infra‐Red (FT‐IR) Spectroscopy indicate the functional group of composition. Photoluminance (PL) spectroscopy revealed that the doped BiVO4 showed better excitation then the bare BiVO4. The UV‐Visible diffused reflectance (UV‐vis‐DRS) spectroscopy exposed improved visible light driven by narrow band gap of metal doped BiVO4. Further Electrochemical impedance spectroscopy (EIS) and Linear Sweep voltammetry characterization (LSV) report that the metal doped BiVO4 established better photoelectrochemical activity in water splitting. The impact of metal doping in the crystallinity, optical properties, electrical properties and photocatalytic activity were evaluated using model pollutant of azo dyes and gaseous acetaldehyde under visible light irradiation. The Zr doped BiVO4 exhibit better performance for degradation of dyes, acetaldehyde decomposition and water splitting properties then the Sn doped BiVO4 and bare BiVO4. This work founds that the metal doping with semiconductor is effective in creating heterostructured nanomaterials, which result in reduce the recombination processes, leading to improved photocatalytic and photoelectrochemical performance.
Synthesis of Bis(indolyl)methane/Dihydropyrimidinone Tethered Bis‐Amidic Triazole Hybrid Compounds via One‐Pot Sequential Six/Seven Component Ugi‐Click Reaction
Authors: Kumar Sitanshu , Mangal Surabhi , Nosran Anu , Harjai Kusum , Singh Vasundhara
Published: May 2022

Synthesis of bis(indolyl)methane/dihydropyrimidinone based bis‐amide‐triazole hybrid compounds has been achieved via one‐pot six/seven‐component sequential Ugi‐Click reaction. Two molecular libraries of anti‐bacterial compounds containing significant pharmacophoric nuclei were synthesized in good yield and purity using green solvent, mild reaction conditions with atom economy by structural modifications in three independent starting materials.
Carbon Dots Synthesized from Cinchona Pubescens Vahl. An Efficient Antibacterial Nanomaterial and Bacterial Detector.
Authors: Gonzalez‐Reyna Marlen Alexis , España‐Sanchez Beatriz Liliana , Molina Gustavo Andrés , Lopez‐Miranda Jose Luis , Mendoza‐Cruz Ruben , Esparza Rodrigo , Estevez Miriam
Published: May 2022

Carbon dots (CDs) synthesized using Cinchona pubescens Vahl from the hydrothermal method displayed blue emission radiation, pH dependency, homogeneous sizes, colloidal stability in water, and antibacterial features. They consist of graphene oxide and reduced graphene oxide, attributed to the antioxidant species extracted from the Cinchona pubescens Vahl that simultaneously synthesized and reduced graphene oxide. They reach a bacterial minimal inhibitory concentration of 62.5 μg mL−1 against Gram‐positive Staphylococcus aureus and Gram‐negative Pseudomonas aeruginosa strains, which is better than traditional antibiotics and other CDs obtained from similar natural sources and methods. The photoluminescent CDs were also used to detect bacteria, an essential application in microbiology, biotechnology, medical diagnosis, and food safety, showing the capability of distinguishing between gram‐positive and gram‐negative strains and between dead and alive gram‐positive bacteria. Thus, CDs obtained by green resources represent a promising platform to produce functional antibacterial agents and bacteria detectors.
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

Iron‐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

The 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

Preparation 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

Cytochrome 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

The 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

Preparation 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

A 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

Distichochlamys 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

This 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

It 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

A 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

The 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

The 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

Ammonia 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.
PTAA as Efficient Hole Transport Materials in Perovskite Solar Cells: A Review
Authors: Wang Yihao , Duan Leiping , Zhang Meng , Hameiri Ziv , Liu Xu , Bai Yang , Hao Xiaojing
Published: May 2022

Perovskite solar cells (PSCs) with a power conversion efficiency (PCE) overpassing 25% have proved to be the most promising competitor for the next‐generation photovoltaic technology. Massive efforts are devoted to the improvement of the performance and stability of PSCs, whereas the hole transport layer (HTL) has attracted significant interest. Among diverse hole transport materials, poly[bis(4‐phenyl)(2,4,6‐trimethylphenyl)amine (PTAA) is one of the most promising candidates due to its ease of fabrication, transparency to visible light, mechanical flexibility, conductivity, and stability. Over the past few years, there has been an increasing amount of research using PTAA as the HTL first in n–i–p and then in p–i–n PSCs with extended applications in flexible, large‐area, and tandem devices. Herein, a progress review on PTAA for PSC applications is provided, which enables a better understanding of the advantages and disadvantages of PTAA, as well as the approaches to fully realizing its tremendous potential. The emerging and promising research directions for PTAA‐based PSCs are discussed, shedding light on the practical applications of PTAA.