bluuebunny/crossref_metadata_2025_split huggingface dataset:
Peripheral structural modification for devising push–pull strategy into 1,3,5‐triaryl‐2‐pyrazoline‐based compounds for nonlinear optical insights via density functional theory approach
Authors: Arshad Muhammad Nadeem , Khalid Muhammad , Hani Umme , Asiri Abdullah M. 
Published: October 2023

AbstractThe nonlinear optical (NLO) insights of triarylpyrazoline‐based (Z)‐2‐(2‐((7‐(4‐(5‐[2,4‐dimethylphenyl]‐1‐phenyl‐4,5‐dihydro‐1H‐pyrazol‐3‐yl)phenyl)‐4,4,9,9‐tetramethyl‐4,4a,9,10a‐tetrahydro‐s‐indaceno[1,2‐b:5,6‐b′]dithiophen‐2‐yl)methylene)‐3‐oxo‐2,3‐dihydro‐1H‐inden‐1‐yl)malononitrile (PR) and its derivatives P1–P7 were explored in this study. The compounds: PR and P1–P7 having donor–π–acceptor configurations and M06/6‐311G(d,p) functional was selected to inquire the dipole moment (μ), linear polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ). The findings of perturbed Kohn–Sham relations were deciphered to derive charge density of the molecules. The optical analysis was performed in gaseous phase and their findings were observed in 544.2–697.1 nm range. Moreover, the natural bond orbitals, frontier molecular orbitals, density of state, and transition density matrices for the aforesaid compounds were also calculated at aforesaid level. Global reactivity parameters of PR and P1–P7 were analyzed by using highest occupied molecular orbital–lowest unoccupied molecular orbital energies. Overall, all above‐mentioned findings revealed significant optical nonlinear response in these pyrazoline‐based scaffold (PR and P1–P7). However, among all the compounds, P3 has shown the highest nonlinearity with maximum μtot, <α>, βtot, and γtot values at 19.4 D, 1.78 × 10−22, 2.57 × 10−27, and 3.13 × 10−32 a.u., respectively. Hence, the current computational study might prove to be fruitful for the exploration of proficient NLO materials for optoelectronic devices.
Salt and solvent effects on alkaline hydrolysis of N‐hydroxyphthalimide. Kinetic evidence for ion‐pair formation
Authors: Khan M. Niyaz 
Published: October 2023

AbstractThe effects of the concentrations of LiCl, NaCl, KCl, CsCl, Na2CO3 and BaCl2 on the rates of reactions of hydroxide ion with ionized N‐hydroxyphthalimide (NHP−) at 30°C and in H2O–MeCN solvents containing 10, 50, 60, 66, 70, 76 and 80% (v/v) MeCN reveal the formation of ion‐pair complexes between cations of the salts, which probably exist in solvent‐separated loose ion‐pair forms (Mn+ ⃛Xk−) and NHP−. An increase in MeCN content from 2 to 76% (v/v) causes an increase in the association constants (K) by factors of 40, 21 and 9 for LiCl, NaCl and KCl, respectively, while the respective increase in the rate constants (k′s1) for the collapse of the ion‐pair complexes to product is ca two‐fold. The values of k′s1 remain almost unchanged whereas the values of K increase 7·5‐fold with an increase in MeCN content from 2 to 70% (v/v) for CsCl. Ion‐pair complex formation was not detected in the presence of Me4NCl at 70% (v/v) MeCN. The observed pseudo‐first‐order rate constants are highly sensitive to the valence state of cations and almost insensitive to the valence state of the anions of the salts.
VirulentPred 2.0: An improved method for prediction of virulent proteins in bacterial pathogens
Authors: Sharma Arun , Garg Aarti , Ramana Jayashree , Gupta Dinesh 
Published: October 2023

AbstractVirulence proteins in pathogens are essential for causing disease in a host. They enable the pathogen to invade, survive and multiply within the host, thus enhancing its potential to cause disease while also causing evasion of host defense mechanisms. Identifying these factors, especially potential vaccine candidates or drug targets, is critical for vaccine or drug development research. In this context, we present an improved version of VirulentPred 1.0 for rapidly identifying virulent proteins. The VirulentPred 2.0 is based on training machine learning models with experimentally validated virulent protein sequences. VirulentPred 2.0 achieved 84.71% accuracy with the validation dataset and 85.18% on an independent test dataset. The models are trained and evaluated with the latest sequence datasets of virulent proteins, which are three times greater in number than the proteins used in the earlier version of VirulentPred. Moreover, a significant improvement of 11% in the prediction accuracy over the earlier version is achieved with the best position‐specific scoring matrix (PSSM)‐based model for the latest test dataset. VirulentPred 2.0 is available as a user‐friendly web interface at https://bioinfo.icgeb.res.in/virulent2/ and a standalone application suitable for bulk predictions. With higher efficiency and availability as a standalone tool, VirulentPred 2.0 holds immense potential for high throughput yet efficient identification of virulent proteins in bacterial pathogens.
TetR and OmpR family regulators in natural product biosynthesis and resistance
Authors: Patil Rachit S. , Sharma Siddhant , Bhaskarwar Aditya V. , Nambiar Souparnika , Bhat Niharika A. , Koppolu Mani Kanta , Bhukya Hussain 
Published: October 2023

AbstractThis article provides a comprehensive review and sequence‐structure analysis of transcription regulator (TR) families, TetR and OmpR/PhoB, involved in specialized secondary metabolite (SSM) biosynthesis and resistance. Transcription regulation is a fundamental process, playing a crucial role in orchestrating gene expression to confer a survival advantage in response to frequent environmental stress conditions. This process, coupled with signal sensing, enables bacteria to respond to a diverse range of intra and extracellular signals. Thus, major bacterial signaling systems use a receptor domain to sense chemical stimuli along with an output domain responsible for transcription regulation through DNA‐binding. Sensory and output domains on a single polypeptide chain (one component system, OCS) allow response to stimuli by allostery, that is, DNA‐binding affinity modulation upon signal presence/absence. On the other hand, two component systems (TCSs) allow cross‐talk between the sensory and output domains as they are disjoint and transmit information by phosphorelay to mount a response. In both cases, however, TRs play a central role. Biosynthesis of SSMs, which includes antibiotics, is heavily regulated by TRs as it diverts the cell's resources towards the production of these expendable compounds, which also have clinical applications. These TRs have evolved to relay information across specific signals and target genes, thus providing a rich source of unique mechanisms to explore towards addressing the rapid escalation in antimicrobial resistance (AMR). Here, we focus on the TetR and OmpR family TRs, which belong to OCS and TCS, respectively. These TR families are well‐known examples of regulators in secondary metabolism and are ubiquitous across different bacteria, as they also participate in a myriad of cellular processes apart from SSM biosynthesis and resistance. As a result, these families exhibit higher sequence divergence, which is also evident from our bioinformatic analysis of 158 389 and 77 437 sequences from TetR and OmpR family TRs, respectively. The analysis of both sequence and structure allowed us to identify novel motifs in addition to the known motifs responsible for TR function and its structural integrity. Understanding the diverse mechanisms employed by these TRs is essential for unraveling the biosynthesis of SSMs. This can also help exploit their regulatory role in biosynthesis for significant pharmaceutical, agricultural, and industrial applications.
Feeding cessation after feeding on 20‐hydroxyecdysone in the Formosan subterranean termite
Authors: Lee Sang‐Bin , Carnohan Lucas , Gazdick Kaitlin , Chouvenc Thomas , Su Nan‐Yao 
Published: October 2023

AbstractBACKGROUNDTo control subterranean termite pests, chitin synthesis inhibitor (CSI) baits have been widely applied. Despite CSI baits having low impacts on the environment, they require a lengthy time period to eliminate colonies. 20‐hydroxyecdysone (20E) was proposed to speed up the baiting process as it showed faster mortality than CSI baits. However, the efficacy of 20E has previously not been tested at the colony level prior to applying in the field.RESULTSWe compared the effect of 20E, 20E + noviflumuron, noviflumuron and untreated control using colonies of Coptotermes formosanus. Our result revealed that both 20E and 20E + noviflumuron did not accelerate colony elimination and termite activity remained relatively stable during the observation periods. To determine the limited effects of 20E, we further investigated feeding duration and consumption amount of 20E with different concentrations (control, 100 and 1000 ppm) for 10 days. Termites ceased feeding after 1 day in 100 and 1000 ppm treatment and 100% mortality was observed within 10 days in 1000 ppm 20E, while mortality in the 100 ppm 20E treated group was much lower than that in the 1000 ppm group. Furthermore, no termites molted in the control and termites died from hyperecdysonism in 1000 ppm 20E treatment, whereas about 20% of termites molted in 100 ppm 20E.CONCLUSIONThis study demonstrated that 20E may not be suitable as a sole active ingredient to accelerate elimination of a subterranean termite colony, while CSI baits and lower concentrations of 20E may reduce the lengthy time period in colony elimination. © 2023 Society of Chemical Industry.
Determination and gas‐phase stability evaluation of metal complexes by nanoelectrospray ionization and collision‐induced dissociation tandem mass spectrometry
Authors: Li Xi , Sawada Keisuke , Shioji Hirotaka 
Published: October 2023

RationaleThe structures of metal complexes determine their stable functioning in product performance. Electrospray ionization mass spectrometry (ESI‐MS) is used in studying metal complexes despite exhibiting limitations in analyzing labile complexes. Therefore, identifying a method for detecting unstable complexes and evaluating their stabilities is necessary, providing a theoretical basis for material selection and performance evaluation.MethodsThe standard complexes Zn(BTZ)2, Fe(acac)3, and Sn(Oct)2 were analyzed using nanoESI quadrupole orbitrap MS (nanoESI‐MS) and compared with ESI‐MS for two temperature modes. The three complexes and alkylamine–Ag+ complexes were analyzed using nanoESI and collision‐induced dissociation MS/MS (CID‐MS/MS). Breakdown plots of the survival yield against collision energies expressed in terms of the center‐of‐mass were constructed according to the obtained product ion spectra. Quantum chemical calculations based on density functional theory were performed to calculate the binding energies between the alkylamines and Ag+.ResultsThe three standard complexes were detected in the native structures using nanoESI‐MS, confirming the advantage of nanoESI over ESI for detecting unstable complexes. The gas‐phase stabilities of the amine–Ag+ complexes, estimated using the breakdown plots constructed by plotting the data obtained via nanoESI and CID‐MS/MS, were consistent with the established theories, previous studies, and binding energies calculated using computational methods.ConclusionsNanoESI‐MS is suitable for detecting labile complexes and enables the structural analyses of unknown complex additives. A novel approach based on nanoESI and CID‐MS/MS was developed to determine the gas‐phase stabilities of complexes, enabling their quantification and comparison and providing a technical basis for product improvement, which is essential in developing industrial materials.
Probing the Phase Transition to a Coherent 2D Kondo Lattice
Authors: Ayani Cosme G. , Pisarra Michele , Ibarburu Iván M. , Garnica Manuela , Miranda Rodolfo , Calleja Fabián , Martín Fernando , Vázquez de Parga Amadeo L. 
Published: October 2023

AbstractKondo lattices are systems with unusual electronic properties that stem from strong electron correlation, typically studied in intermetallic 3D compounds containing lanthanides or actinides. Lowering the dimensionality of the system enhances the role of electron correlations providing a new tuning knob for the search of novel properties in strongly correlated quantum matter. The realization of a 2D Kondo lattice by stacking a single‐layer Mott insulator on a metallic surface is reported. The temperature of the system is steadily lowered and by using high‐resolution scanning tunneling spectroscopy, the phase transition leading to the Kondo lattice is followed. Above 27 K the interaction between the Mott insulator and the metal is negligible and both keep their original electronic properties intact. Below 27 K the Kondo screening of the localized electrons in the Mott insulator begins and below 11 K the formation of a coherent quantum electronic state extended to the entire sample, i.e., the Kondo lattice, takes place. By means of density functional theory, the electronic properties of the system and its evolution with temperature are explained. The findings contribute to the exploration of unconventional states in 2D correlated materials.
Mechanical–electrical‐grid model for the doubly fed induction generator wind turbine system considering oscillation frequency coupling characteristics
Authors: Wang Zheng , Lu Yimin 
Published: October 2023

AbstractWith the evolution of renewable energies, many doubly fed induction generators (DFIGs) are being connected to the power grid, whose operation and grid‐connection stability have a major impact on the power grid. Currently, most studies focus on either modeling the mechanical–electrical section or the electrical‐grid section, and discussions have been limited to shaft oscillation or frequency coupling problems. In this study, a mechanical–electrical‐grid model of a DFIG was established to examine the impacts of wind speed and system control parameters on electrical damping and grid‐connection stability. The accuracy of the proposed model and validity of the analyses were verified using simulations. The following were observed: (1) In the case of changing wind speeds, the wind speed and the applied control model determine the shaft oscillation of DFIG, whereas the grid‐connected impedance on the rotor side is dependent on the wind speed. (2) At a constant wind speed, changes in control parameters under different control modes affect the dynamic characteristics of the drive train differently, whereas the grid‐connected impedance on the rotor side is primarily determined by the proportional gain of the inner/outer loop of the control system. The conclusions drawn from this study can further improve the safe and stable operation of DFIG wind power generation systems as well as their connection to the power grid.
Water–energy–food nexus in Kenya: A review of policy interventions
Authors: Kanda Edwin Kimutai , Lusweti Elizabeth , Odhiambo Kevin O. 
Published: October 2023

AbstractThe water–energy–food (WEF) nexus approach is important in promoting sustainable management of resources, alleviating poverty and achieving sustainable development goals (SDGs). Given the importance of the WEF nexus, it is currently being promoted and developed in most countries via policy interventions as a response to climate change‐related problems and other nexus challenges. In the past, Kenya faced numerous challenges in achieving SDGs concerning food, water, and energy security. To address this, cross‐sectorial policy interventions, legal instruments, and institutional frameworks have been developed. Therefore, this review evaluates the major policies, interventions, and strategies related to WEF, their interconnection, and their relevance to SDG targets. The review also assesses the efficacy of the policies and highlights gaps and potential for policy change. The key strategic interventions considered include Kenya Vision 2030, agriculture, energy, and water policies. From the review, there have been some successful policy measures. However, the intricate interconnections between the water, energy, and food sectors necessitate a more integrated strategy for achieving sustainability. The water policy is central to the achievement of SDGs for WEF security. Therefore, there is a need for the implementation of a holistic approach between the WEF agencies and stakeholders to address the policy interventions required for sustainable development. Water policies should be aligned with other interlinked policies on food, energy, and the environment.
Kalkaneoplastie mit Radiofrequenzzementierung nach Ballonaufrichtung
Authors: Rathjen J. , Völlmecke M. , Bieler D. , Franke A. , Kollig E. 
Published: October 2023

ZusammenfassungAls operatives Standardverfahren von komplexen Kalkaneusfrakturen gilt die offene Reposition und interne winkelstabile Plattenosteosynthese über einen lateralen Zugang. In jüngerer Zeit wurden auch Optionen für minimalinvasive und perkutane Verfahrensstrategien vorgestellt [7, 4]. Als mögliche Verfahrensalternative für eine gedeckte, operative Versorgung von Fersenbeinbrüchen wird in diesem Zusammenhang die Kalkaneoplastie diskutiert und angewendet [5]. In der hier vorgestellten Fallserie von 5 versorgten, komplexen Kalkaneusfrakturen wurde ein Ballonkatheter zur perkutanen Reposition verwendet, um das Alignment des Kalkaneus wiederherzustellen.Anschließend erfolgten das Einbringen von PMMA-Zement in Radiofrequenzanwendung und die Osteosynthese mittels perkutanen, kanülierten Schrauben. Diese Technik erlaubt nach Vicenti eine stabile Reposition und Retention mit früher Teilbelastung bei insgesamt geringer Komplikationsrate [17].
Detrimental impact of a heatwave on male reproductive behaviour and fertility
Authors: Grandela Afonso , Antunes Marta A. , Santos Marta A. , Matos Margarida , Rodrigues Leonor R. , Simões Pedro 
Published: October 2023

AbstractUnderstanding how heatwaves impact on different aspects of mating behaviour and fertility is getting increasingly important. In this context, laboratory fertility and mating experiments involving manipulation and exposure of insects to different thermal conditions are common procedures. To conduct such experiments practical methods such as dyes are needed for an easy, non-invasive discrimination of individuals. We report here a study measuring the effect of an extended heat stress applied to males on several parameters of mating behaviour and fertility of laboratory populations of Drosophila subobscura derived from two distinct European locations. We found highly detrimental effects of heatwave on mating behaviour—with longer (courtship and copulation) latencies and lower mating occurrence but no changes in mating duration—and fertility, with reduced fecundity and reproductive success. Furthermore, we also tested the efficacy of food dye as a marker for individual discrimination and mating occurrence. While food dye did not allow to infer the occurrence of a mating based on a transfer of coloration from male to female, it did not affect mating and fertility, attesting its utility has a method for discriminating individuals within mating experiments in the context of thermal studies. Importantly, despite the fact that the heatwave was only applied in males, we observed an impact on behaviour of females that mated with stressed males, by often refusing their nuptial feeding. This opens possibilities for further integrated research on the changes of female and male mating behaviour and fertility under different thermal scenarios.
Priority regions for eliminating open defecation in Africa: implications for antimicrobial resistance
Authors: Fagunwa Omololu Ebenezer , Mthiyane Thobile , Fagunwa Ayokunle , Olayemi Kassim Idowu , Alozie Alaoma , Onyeaka Helen , Akinsemolu Adenike , Ojo Adegbola 
Published: October 2023

Abstract
Sanitation, which offers safe and effective methods for waste disposal, is important for development. However, in Africa and other developing regions, the prevalent practice of open defecation (OD) impedes attaining the sustainable development goals (SDGs). This research delves into the analysis of OD in Africa and proposes a three-tier priority system, comprising critical, high, and medium areas, through which developmental endeavours can be targeted. To achieve this, the study utilizes data from demographic and health surveys (DHS) and the World Bank. The rates of OD at country and sub-country/region levels were calculated to define the priority system, and regression analyses were used to determine predictors of OD practice. The findings are that Nigeria, Ethiopia, Niger, the Democratic Republic of Congo, Burkina Faso, and Chad have a high number of people struggling with open defecation. In addition, disparities in access to proper sanitation facilities were identified among impoverished individuals and those residing in rural areas. After adjusting for education and residence, the poorest are 43 times (95% confidence interval 42.443–45.290) more likely to practice open defecation in comparison with the wealthiest. Consequently, wealth index is a pivotal factor in eradicating open toileting. To address this pressing issue in Africa, it is imperative to prioritize evidence-based targeted interventions that concentrate on regions and communities urgently needing improved sanitation infrastructure and programmes. Special attention should be paid to West Africa since many of its communities are in the critical category. Poverty and inequality must be addressed and investments in sanitation infrastructure, behavioural change promotion, and support multistakeholder collaborations should be encouraged. To evaluate OD interventions and monitor health impact, variables such as antimicrobial resistance (AMR) should be included in important health surveys (e.g. DHS). This study is the largest meta-data analyses of OD in Africa detailing drivers and communities that should be prioritised on sanitation interventions.