bluuebunny/crossref_metadata_2025 huggingface dataset:
The “M and P” Technique for Damage Identification in Reinforced Concrete Bridges
Authors: Bakalis Athanasios , Makarios Triantafyllos , Lekidis Vassilis
Published: January 2024

The seismic damage in reinforced concrete bridges is identified in this study using the “M and P” hybrid technique initially developed for planar frames, where M signifies “Monitoring” and P denotes “Pushover analysis”. The proposed methodology involves a series of pushover and instantaneous modal analyses with a progressively increasing target deck displacement along the longitudinal direction of the bridge. From the results of these analyses, the diagram of the instantaneous eigenfrequency of the bridge, ranging from the health state to near collapse, is plotted against the inelastic seismic deck displacement. By pre-determining the eigenfrequency of an existing bridge along its longitudinal direction through “monitoring and frequency identification”, the target deck displacement corresponding to the damage state can directly be found from this diagram. Subsequently, the damage can be identified by examining the results of the pushover analysis at the step where the target deck displacement is indicated. The effectiveness of this proposed technique is evaluated in the context of straight multiple span bridges with unequal pier heights, illustrated through an example of a four-span bridge. The findings demonstrate that the damage potential in bridge piers can be successfully identified by combining the results of a monitoring process and pushover analysis.
Process Parameter Optimisation for Endohedral Metallofullerene Synthesis via the Arc-Discharge Method
Authors: Sinha Sapna , Sanfo Karifa , Dallas Panagiotis , Kumar Sujay , Porfyrakis Kyriakos
Published: January 2024

Fullerenes have a unique structure, capable of both encapsulating other molecules and reacting with those on the exterior surface. Fullerene derivatives have also been found to have enormous potential to address the challenges of the renewable energy sector and current environmental issues, such as in the production of n-type materials in bulk heterojunction solar cells, as antimicrobial agents, in photocatalytic water treatment processes, and in sensor technologies. Endohedral metallofullerenes, in particular, can possess unpaired electron spins, driven by the enclosed metal atom or cluster, which yield valuable magnetic properties. These properties have significant potential for applications in molecular magnets, spin probes, quantum computing, and devices such as quantum information processing,, atomic clocks, and molecular magnets. However, the intrinsically low yield of endohedral fullerenes remains a huge obstacle, impeding not only their industrial utilization but also the synthesis and characterization essential for exploring novel applications. The low yield and difficulty in separation of different types of endohedral fullerenes results in the usage of a large amount of solvents and energy, which is detrimental to the environment. In this paper, we analyse the methodologies proposed by various researchers and identify the critical synthesis parameters that play a role in increasing the yields of fullerenes.
Theoretical Insights into the Regiodivergence in Ni-Catalyzed [2+2+2] Cycloaddition of Unsymmetric Diynes and CO2
Authors: Zhang Kun , Huang Qiwen , Yang Cun , Li Xinyao
Published: January 2024

To achieve the peak of carbon dioxide emission and carbon neutrality, utilizing it as a renewable carbon unit in organic synthesis presents an effective chemical solution for sustainable development. In this study, we report a theoretical investigation into the reaction mechanism and the regiodivergence of the Ni-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2 by using DFT calculations. The reaction mechanisms can be classified into two types: one is related to the oxidative coupling of the C≡C moiety with CO2, and the other is related to the oxidative coupling of the two C≡C moieties of diyne. In each type, two possible paths were proposed depending upon the positions of the substituents (H and silyl). Our calculation results indicate that the oxidative coupling of the C≡C moiety and CO2 favors the positions of H-substituent, while the oxidative coupling of the two C≡C moieties is beneficial for inserting CO2 at the positions of silyl-substituent. The regiodivergence is controlled by substrate chain-length and ligand in the different reaction mechanisms.
Do Intraoperative Platelet-Rich Plasma Injections Influence the Final Appearance of Vertical Scars after Breast Reduction? Spectrophotometric Analysis
Authors: Zawadzki Tomasz , Sitek Aneta , Antoszewski Bogusław , Kasielska-Trojan Anna
Published: January 2024

Background: Platelet-rich plasma (PRP) has been shown to support wound healing and tissue regeneration due to its high concentration of growth factors and cytokines. This study aims to investigate the effect of intraoperative PRP injections on the final appearance of vertical scars after breast reduction, as well as to identify potential predictors of a scar’s aesthetic assessment using spectrophotometric parameters. Methods: In this prospective, randomized trial, 82 scars from 41 women who underwent bilateral breast reduction with an inverted T pattern were analyzed. PRP or a placebo substance (0.9% sodium chloride solution) was injected intraoperatively into the edges of vertical wounds. Spectrophotometric measurements of scar pigmentation were performed 3 and 6 months after surgery; additionally, two independent observers evaluated the aesthetic appearance of scars based on photographs. Results: The results showed that the use of intraoperative PRP injections did not significantly influence the final appearance of vertical scars after breast reduction. Conclusions: We indicated spectrophotometric variables (b) in the early stages of wound healing (after 3 months) that can be predictors of the final scar’s aesthetic outcome. This can be helpful in detecting scars that may need additional interventions to optimize the healing process.
Secondary Dislocations in Type B and C Injuries of the Subaxial Cervical Spine: Risk Factors and Treatment
Authors: Raisch Philipp , Pflästerer Jan , Kreinest Michael , Vetter Sven Y. , Grützner Paul A. , Jung Matthias K.
Published: January 2024

Introduction: This study analyzed the incidence of secondary dislocations (sDLs) after surgical stabilization of AO Spine type B and C injuries of the subaxial cervical spine (sCS). Materials and Methods: Patients treated for injuries of the sCS from 2010 to 2020 were retrospectively analyzed for the incidence of sDL within 60 days after first surgery. A univariate analysis of variables potentially influencing the risk of sDL was performed. Patients with solitary anterior stabilization underwent subgroup analysis. The treatment of sDLs was described. Results: A total of 275 patients were included. sDLs occurred in 4.0% of patients (n = 11) in the total sample, most frequently after solitary anterior stabilization with 8.0% (n = 10, p = 0.010). Only one sDL occurred after combined stabilization and no sDLs after posterior stabilization. In the total sample and the anterior subgroup, variables significantly associated with sDL were older age (p = 0.001) and concomitant unstable facet joint injury (p = 0.020). No neurological deterioration occurred due to sDL and most patients were treated with added posterior stabilization. sDL is frequent after solitary anterior stabilization and rare after posterior or combined stabilization. Discussion: Patients of higher age and with unstable facet joint injuries should be followed up diligently to detect sDLs in time. Neurological deterioration does not regularly occur due to sDL, and most patients can be treated with added posterior stabilization.
Source Camera Identification Techniques: A Survey
Authors: Nwokeji Chijioke Emeka , Sheikh-Akbari Akbar , Gorbenko Anatoliy , Mporas Iosif
Published: January 2024

The successful investigation and prosecution of significant crimes, including child pornography, insurance fraud, movie piracy, traffic monitoring, and scientific fraud, hinge largely on the availability of solid evidence to establish the case beyond any reasonable doubt. When dealing with digital images/videos as evidence in such investigations, there is a critical need to conclusively prove the source camera/device of the questioned image. Extensive research has been conducted in the past decade to address this requirement, resulting in various methods categorized into brand, model, or individual image source camera identification techniques. This paper presents a survey of all those existing methods found in the literature. It thoroughly examines the efficacy of these existing techniques for identifying the source camera of images, utilizing both intrinsic hardware artifacts such as sensor pattern noise and lens optical distortion, and software artifacts like color filter array and auto white balancing. The investigation aims to discern the strengths and weaknesses of these techniques. The paper provides publicly available benchmark image datasets and assessment criteria used to measure the performance of those different methods, facilitating a comprehensive comparison of existing approaches. In conclusion, the paper outlines directions for future research in the field of source camera identification.
Automatic Identification System-Based Prediction of Tanker and Cargo Estimated Time of Arrival in Narrow Waterways
Authors: Arbabkhah Homayoon , Sedaghat Atefe , Jafari Kang Masood , Hamidi Maryam
Published: January 2024

In maritime logistics, accurately predicting the Estimated Time of Arrival (ETA) of vessels is pivotal for optimizing port operations and the global supply chain. This study proposes a machine learning method for predicting ETA, drawing on historical Automatic Identification System (AIS) data spanning 2018 to 2020. The proposed framework includes a preprocessing module for extracting, transforming, and applying feature engineering to raw AIS data, alongside a modeling module that employs an XGBoost model to accurately estimate vessel travel times. The framework’s efficacy was validated using AIS data from the Port of Houston, and the results indicate that the model can estimate travel times with a Mean Absolute Percentage Error (MAPE) of just 5%. Moreover, the model retains consistent accuracy in a simplified form, pointing towards the potential for reduced complexity and increased generalizability in maritime ETA predictions.
Biodegradable Mulch Films and Bioformulations Based on Trichoderma sp. and Seaweed Extract Differentially Affect the Metabolome of Industrial Tomato Plants
Authors: Staropoli Alessia , Di Mola Ida , Ottaiano Lucia , Cozzolino Eugenio , Pironti Angela , Lombardi Nadia , Nanni Bruno , Mori Mauro , Vinale Francesco , Woo Sheridan Lois , Marra Roberta
Published: January 2024

The use of biostimulants and biofilms in agriculture is constantly increasing, as they may support plant growth and productivity by improving nutrient absorption, increasing stress resilience and providing sustainable alternatives to chemical management practices. In this work, two commercial products based on Trichoderma afroharzianum strain T22 (Trianum P®) and a seaweed extract from Ascophyllum nodosum (Phylgreen®) were tested on industrial tomato plants (Solanum lycopersicum var. Heinz 5108F1) in a field experiment. The effects of single and combined applications of microbial and plant biostimulants on plants grown on two different biodegradable mulch films were evaluated in terms of changes in the metabolic profiles of leaves and berries. Untargeted metabolomics analysis by LC-MS Q-TOF revealed the presence of several significantly accumulated compounds, depending on the biostimulant treatment, the mulch biofilm and the tissue examined. Among the differential compounds identified, some metabolites, belonging to alkaloids, flavonoids and their derivatives, were more abundant in tomato berries and leaves upon application of Trichoderma-based product. Interestingly, the biostimulants, when applied alone, similarly affected the plant metabolome compared to control or combined treatments, while significant differences were observed according to the mulch biofilm applied.
Endolichenic Fungi: A Promising Medicinal Microbial Resource to Discover Bioactive Natural Molecules—An Update
Authors: Zhang Wenge , Ran Qian , Li Hehe , Lou Hongxiang
Published: January 2024

Lichens are some of the most unique fungi and are naturally encountered as symbiotic biological organisms that usually consist of fungal partners (mycobionts) and photosynthetic organisms (green algae and cyanobacteria). Due to their distinctive growth environments, including hot deserts, rocky coasts, Arctic tundra, toxic slag piles, etc., they produce a variety of biologically meaningful and structurally novel secondary metabolites to resist external environmental stresses. The endofungi that live in and coevolve with lichens can also generate abundant secondary metabolites with novel structures, diverse skeletons, and intriguing bioactivities due to their mutualistic symbiosis with hosts, and they have been considered as strategically significant medicinal microresources for the discovery of pharmaceutical lead compounds in the medicinal industry. They are also of great importance in the fundamental research field of natural product chemistry. In this work, we conducted a comprehensive review and systematic evaluation of the secondary metabolites of endolichenic fungi regarding their origin, distribution, structural characteristics, and biological activity, as well as recent advances in their medicinal applications, by summarizing research achievements since 2015. Moreover, the current research status and future research trends regarding their chemical components are discussed and predicted. A systematic review covering the fundamental chemical research advances and pharmaceutical potential of the secondary metabolites from endolichenic fungi is urgently required to facilitate our better understanding, and this review could also serve as a critical reference to provide valuable insights for the future research and promotion of natural products from endolichenic fungi.
Combining Genetic and Phenotypic Analyses for Detecting Bread Wheat Genotypes of Drought Tolerance through Multivariate Analysis Techniques
Authors: Sallam Mohammed , Ghazy Abdelhalim , Al-Doss Abdullah , Al-Ashkar Ibrahim
Published: January 2024

Successfully promoting drought tolerance in wheat genotypes will require several procedures, such as field experimentations, measuring relevant traits, using analysis tools of high precision and efficiency, and taking a complementary approach that combines analyses of phenotyping and genotyping at once. The aim of this study is to assess the genetic diversity of 60 genotypes using SSR (simple sequence repeat) markers collected from several regions of the world and select 13 of them as more genetically diverse to be re-evaluated under field conditions to study drought stress by estimating 30 agro-physio-biochemical traits. Genetic parameters and multivariate analysis were used to compare genotype traits and identify which traits are increasingly efficient at detecting wheat genotypes of drought tolerance. Hierarchical cluster (HC) analysis of SSR markers divided the genotypes into five main categories of drought tolerance: four high tolerant (HT), eight tolerant (T), nine moderate tolerant (MT), six sensitive (S), and 33 high sensitive (HS). Six traits exhibit a combination of high heritability (>60%) and genetic gain (>20%). Analyses of principal components and stepwise multiple linear regression together identified nine traits (grain yield, flag leaf area, stomatal conductance, plant height, relative turgidity, glycine betaine, polyphenol oxidase, chlorophyll content, and grain-filling duration) as a screening tool that effectively detects the variation among the 13 genotypes used. HC analysis of the nine traits divided genotypes into three main categories: T, MT, and S, representing three, five, and five genotypes, respectively, and were completely identical in linear discriminant analysis. But in the case of SSR markers, they were classified into three main categories: T, MT, and S, representing five, three, and five genotypes, respectively, which are both significantly correlated as per the Mantel test. The SSR markers were associated with nine traits, which are considered an assistance tool in the selection process for drought tolerance. So, this study is useful and has successfully detected several agro-physio-biochemical traits, associated SSR markers, and some drought-tolerant genotypes, coupled with our knowledge of the phenotypic and genotypic basis of wheat genotypes.
Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism
Authors: Shan Na , Gao Tao
Published: January 2024

The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and that this reaction is exothermic. The interaction between Am and O atoms gradually changes from initially electrostatic interaction to covalent interaction, and continues to strengthen. During the reaction process, Am atoms always lose electrons, the 5f orbital is obviously involved, and there is df orbital hybridization. This study provides the necessary theoretical data support for the theoretical and experimental study of the actinide system.
Collaborative Behavior for Non-Conventional Custom-Made Robotics: A Cable-Driven Parallel Robot Application
Authors: Garrido Julio , Silva-Muñiz Diego , Riveiro Enrique , Rivera-Andrade Josué , Sáez Juan
Published: January 2024

The human-centric approach is a leading trend for future production processes, and collaborative robotics are key to its realization. This article addresses the challenge of designing a new custom-made non-conventional machine or robot involving toolpath control (interpolated axes) with collaborative functionalities but by using “general-purpose standard” safety and motion control technologies. This is conducted on a non-conventional cable-driven parallel robot (CDPR). Safety is assured by safe commands to individual axes, known as safe motion monitoring functionalities, which limit the axis’s speed in the event of human intrusion. At the same time, the robot’s motion controller applies an override to the toolpath speed to accommodate the robot’s path speed to the limitations of the axes. The implementation of a new Pre-Warning Zone prevents unnecessary stops due to the approach of the human operator. The article also details a real experiment that validates the effectiveness of the proposed strategy.
CVL: A Cloud Vendor Lock-In Prediction Framework
Authors: Alhosban Amal , Pesingu Saichand , Kalyanam Krishnaveni
Published: January 2024

This paper presents the cloud vendor lock-in prediction framework (CVL), which aims to address the challenges that arise from vendor lock-in in cloud computing. The framework provides a systematic approach to evaluate the extent of dependency between service providers and consumers and offers predictive risk analysis and detailed cost assessments. At the heart of the CVL framework is the Dependency Module, which enables service consumers to input weighted factors that are critical to their reliance on cloud service providers. These factors include service costs, data transfer expenses, security features, compliance adherence, scalability, and technical integrations. The research delves into the critical factors that are necessary for dependency calculation and cost analysis, providing insights into determining dependency levels and associated financial implications. Experimental results showcase dependency levels among service providers and consumers, highlighting the framework’s utility in guiding strategic decision-making processes. The CVL is a powerful tool that empowers service consumers to proactively navigate the complexities of cloud vendor lock-in. By offering valuable insights into dependency levels and financial implications, the CVL aids in risk mitigation and facilitates informed decision-making.
Inhomogeneous Boundary Value Problems for the Generalized Boussinesq Model of Mass Transfer
Authors: Alekseev Gennadii , Soboleva Olga
Published: January 2024

We consider boundary value problems for a nonlinear mass transfer model, which generalizes the classical Boussinesq approximation, under inhomogeneous Dirichlet boundary conditions for the velocity and the substance’s concentration. It is assumed that the leading coefficients of viscosity and diffusion and the buoyancy force in the model equations depend on concentration. We develop a mathematical apparatus for studying the inhomogeneous boundary value problems under consideration. It is based on using a weak solution of the boundary value problem and on the construction of liftings of the inhomogeneous boundary data. They remove the inhomogeneity of the data and reduce initial problems to equivalent homogeneous boundary value problems. Based on this apparatus we will prove the theorem of the global existence of a weak solution to the boundary value problem under study and establish important properties of the solution. In particular, we will prove the validity of the maximum principle for the substance’s concentration. We will also establish sufficient conditions for the problem data, ensuring the local uniqueness of weak solutions.
State-Space Compression for Efficient Policy Learning in Crude Oil Scheduling
Authors: Ma Nan , Li Hongqi , Liu Hualin
Published: January 2024

The imperative for swift and intelligent decision making in production scheduling has intensified in recent years. Deep reinforcement learning, akin to human cognitive processes, has heralded advancements in complex decision making and has found applicability in the production scheduling domain. Yet, its deployment in industrial settings is marred by large state spaces, protracted training times, and challenging convergence, necessitating a more efficacious approach. Addressing these concerns, this paper introduces an innovative, accelerated deep reinforcement learning framework—VSCS (Variational Autoencoder for State Compression in Soft Actor–Critic). The framework adeptly employs a variational autoencoder (VAE) to condense the expansive high-dimensional state space into a tractable low-dimensional feature space, subsequently leveraging these features to refine policy learning and augment the policy network’s performance and training efficacy. Furthermore, a novel methodology to ascertain the optimal dimensionality of these low-dimensional features is presented, integrating feature reconstruction similarity with visual analysis to facilitate informed dimensionality selection. This approach, rigorously validated within the realm of crude oil scheduling, demonstrates significant improvements over traditional methods. Notably, the convergence rate of the proposed VSCS method shows a remarkable increase of 77.5%, coupled with an 89.3% enhancement in the reward and punishment values. Furthermore, this method substantiates the robustness and appropriateness of the chosen feature dimensions.
Comparative Analysis of COVID-19 Outcomes in Type 1 and Type 2 Diabetes: A Three-Year Retrospective Study
Authors: Cioca Flavius , Timar Romulus , Ignuta Flavia , Vlad Adrian , Bratosin Felix , Rosca Ovidiu , Jianu Adelina Maria , Rosca Daniela , Septimiu-Radu Susa , Burtic Sonia-Roxana , Fildan Ariadna Petronela , Laitin Sorina Maria Denisa
Published: January 2024

Background and Objectives: This comprehensive retrospective study assesses COVID-19 outcomes in type 1 (T1D) and type 2 diabetes (T2D) patients across three years, focusing on how these outcomes varied with the evolving pandemic and changes in diabetes management. The study aims to determine if COVID-19 outcomes, including severity, intensive care unit (ICU) admission rates, duration of hospitalization, and mortality, are significantly different between these diabetes subtypes. Materials and Methods: The study analyzed data from patients admitted to the Victor Babes Hospital for Infectious Diseases and Pulmonology with confirmed COVID-19 and pre-existing diabetes, from the years 2020, 2021, and 2022. Results: Among 486 patients (200 without diabetes, 62 with T1D, 224 with T2D), T2D patients showed notably higher severity, with 33.5% experiencing severe cases, compared to 25.8% in T1D. Mortality rates were 11.6% in T2D and 8.1% in T1D. T2D patients had longer hospital stays (11.6 ± 7.0 days) compared to T1D (9.1 ± 5.8 days) and were more likely to require ICU admission (OR: 2.24) and mechanical ventilation (OR: 2.46). Hyperglycemia at admission was significantly higher in the diabetes groups, particularly in T2D (178.3 ± 34.7 mg/dL) compared to T1D (164.8 ± 39.6 mg/dL). Conclusions: The study reveals a discernible difference in COVID-19 outcomes between T1D and T2D, with T2D patients having longer hospital admissions, mechanical ventilation necessities, and mortality risks.
Leukodystrophy Imaging: Insights for Diagnostic Dilemmas
Authors: Thakkar Rajvi N. , Patel Drashti , Kioutchoukova Ivelina P. , Al-Bahou Raja , Reddy Pranith , Foster Devon T. , Lucke-Wold Brandon
Published: January 2024

Leukodystrophies, a group of rare demyelinating disorders, mainly affect the CNS. Clinical presentation of different types of leukodystrophies can be nonspecific, and thus, imaging techniques like MRI can be used for a more definitive diagnosis. These diseases are characterized as cerebral lesions with characteristic demyelinating patterns which can be used as differentiating tools. In this review, we talk about these MRI study findings for each leukodystrophy, associated genetics, blood work that can help in differentiation, emerging diagnostics, and a follow-up imaging strategy. The leukodystrophies discussed in this paper include X-linked adrenoleukodystrophy, metachromatic leukodystrophy, Krabbe’s disease, Pelizaeus–Merzbacher disease, Alexander’s disease, Canavan disease, and Aicardi–Goutières Syndrome.
Parasite Burden of Trypanosoma cruzi in Whole Blood and Buffy Coat Determined by Real-Time PCR in Individuals with Chronic Chagas Disease
Authors: Liempi Daniela , Zulantay Inés , Varela Nelson M. , Canals Mauricio , Guevara Andrés , Poulsen Nicolás , Apt Werner
Published: January 2024

The objective of this study was to compare, by qPCR, the circulating blood parasite load of Trypanosoma cruzi in the buffy coat, and in whole blood mixed with boiled and unboiled guanidine hydrochloride-EDTA buffer, of individuals with chronic ChD. The concentration and purity of DNA were evaluated in a Nanodrop Denovix DS-11FX Series Spectrophotometer (DeNovix Inc., Wilmington, NC, USA). The parasite load was determined with the Taqman® qPCR system using a Stratagene Mx3000P thermocycler (Agilent Technologies, Santa Clara, CA, USA) with Cruzi 1 and Cruzi 2 satellite primers. Student’s t-test with Bonferroni correction, Chi-squared (χ2) tests and Spearman’s correlation coefficient were applied. The concentration and purity of DNA were higher in the buffy coat. Parasite DNA was detected and quantifiable in the three types of samples in seven patients, without statistically significant differences in the parasite load obtained. Higher correlations were found between the total DNA concentrations and the parasite loads obtained in the samples of the buffy coat.
The Citizen Phage Library: Rapid Isolation of Phages for the Treatment of Antibiotic Resistant Infections in the UK
Authors: Fletcher Julie , Manley Robyn , Fitch Christian , Bugert Christina , Moore Karen , Farbos Audrey , Michelsen Michelle , Alathari Shayma , Senior Nicola , Mills Alice , Whitehead Natalie , Soothill James , Michell Stephen , Temperton Ben
Published: January 2024

Antimicrobial resistance poses one of the greatest threats to global health and there is an urgent need for new therapeutic options. Phages are viruses that infect and kill bacteria and phage therapy could provide a valuable tool for the treatment of multidrug-resistant infections. In this study, water samples collected by citizen scientists as part of the Citizen Phage Library (CPL) project, and wastewater samples from the Environment Agency yielded phages with activity against clinical strains Klebsiella pneumoniae BPRG1484 and Enterobacter cloacae BPRG1482. A total of 169 and 163 phages were found for K. pneumoniae and E. cloacae, respectively, within four days of receiving the strains. A third strain (Escherichia coli BPRG1486) demonstrated cross-reactivity with 42 E. coli phages already held in the CPL collection. Seed lots were prepared for four K. pneumoniae phages and a cocktail combining these phages was found to reduce melanisation in a Galleria mellonella infection model. The resources and protocols utilised by the Citizen Phage Library enabled the rapid isolation and characterisation of phages targeted against multiple strains. In the future, within a clearly defined regulatory framework, phage therapy could be made available on a named-patient basis within the UK.
Self-Assembled Molecular Complexes of 1,10-Phenanthroline and 2-Aminobenzimidazoles: Synthesis, Structure Investigations, and Cytotoxic Properties
Authors: Anichina Kameliya , Kaloyanov Nikolay , Zasheva Diana , Rusew Rusi , Nikolova Rositsa , Yancheva Denitsa , Bakov Ventsislav , Georgiev Nikolai
Published: January 2024

Three new molecular complexes (phen)3(2-amino-Bz)2(H+)(BF4−)·3H2O 5, (phen)3(2-amino-5(6)-methyl-Bz)2(H+)(BF4−)·H2O 6, and (phen)(1-methyl-2-amino-Bz)(H+)(BF4−) 7, were prepared by self-assembly of 1,10-phenanthroline (phen) and various substituted 2-aminobenzimidazoles. Confirmation of their structures was established through spectroscopic methods and elemental analysis. The X-ray diffraction analysis revealed that the crystal structure of 7 is stabilized by the formation of hydrogen bonds and short contacts. In addition, the molecular geometry and electron structure of molecules 5 and 6 were theoretically evaluated using density functional theory (DFT) methods. According to the DFT B3LYP/6-311+G* calculations, the protonated benzimidazole (Bz) units act as NH hydrogen bond donors, binding two phenanthrolines and a BF4− ion. Non-protonated Bz unit form hydrogen bonds with the N-atoms of a third molecule phen. The molecular assembly is held together by π-π stacking between benzimidazole and phenanthroline rings, allowing for N-atoms to associate with water molecules. The complexes were tested in vitro for their tumor cell growth inhibitory effects on prostate (PC3), breast (MDA-MB-231 and MCF-7), and cervical (HeLa) cancer cell lines using MTT-dye reduction assay. The in vitro cytotoxicity analysis and spectrophotometric investigation in the presence of ct-DNA, showed that self-assembled molecules 5–7 are promising DNA-binding anticancer agents warranting further in-depth exploration.
The Pharmaceutical Industry in 2023: An Analysis of FDA Drug Approvals from the Perspective of Molecules
Authors: de la Torre Beatriz G. , Albericio Fernando
Published: January 2024

With the COVID-19 pandemic behind us, the U.S. Food and Drug Administration (FDA) has approved 55 new drugs in 2023, a figure consistent with the number authorized in the last five years (53 per year on average). Thus, 2023 marks the second-best yearly FDA harvest after 2018 (59 approvals) in all the series. Monoclonal antibodies (mAbs) continue to be the class of drugs with the most approvals, with an exceptional 12, a number that makes it the most outstanding year for this class. As in 2022, five proteins/enzymes have been approved in 2023. However, no antibody–drug conjugates (ADCs) have been released onto the market. With respect to TIDES (peptides and oligonucleotides), 2023 has proved a spectacular year, with a total of nine approvals, corresponding to five peptides and four oligonucleotides. Natural products continue to be the best source of inspiration for drug development, with 10 new products on the market. Three drugs in this year’s harvest are pegylated, which may indicate the return of pegylation as a method to increase the half-lives of drugs after the withdrawal of peginesatide from the market in 2013. Following the trends in recent years, two bispecific drugs have been authorized in 2023. As in the preceding years, fluorine and/or N-aromatic heterocycles are present in most of the drugs. Herein, the 55 new drugs approved by the FDA in 2023 are analyzed exclusively on the basis of their chemical structure. They are classified as the following: biologics (antibodies, proteins/enzymes); TIDES (peptide and oligonucleotides); combined drugs; pegylated drugs; natural products; nitrogen aromatic heterocycles; fluorine-containing molecules; and other small molecules.
Evaluation of an Oral Fluid Collection Device and a Solid-Phase Extraction Method for the Determination of Coca Leaf Alkaloids by Gas Chromatography–Mass Spectrometry
Authors: Cabarcos-Fernández Pamela , Álvarez-Freire Ivan , Rubio Nelida Cristina , Bermejo-Barrera Ana Maria , Moreda-Piñeiro Antonio , Sánchez-Sellero Ines , Tabernero-Duque Maria Jesus
Published: January 2024

Some South American countries have ancient traditions that may pose legal problems, such as the consumption of coca leaves, as this can provide positive results for cocaine use after the analysis of biological samples. For this reason, it is necessary to find specific markers that help differentiate legal from illegal consumption, such as tropacocaine, cinnamoylcocaine, and especially hygrine and cuscohygrine. In this work, two techniques for collecting biological samples are compared: the Quantisal® Oral Fluid collection device and passive drooling. Once the samples were collected, they were subjected to solid-phase extraction for subsequent injection into GC-MS. Different validation parameters included in international guides have been studied to evaluate whether the proposed method is valid for the defined purpose, placing special emphasis on the study of the matrix effect and little value on GC-MS analyses. With respect to this parameter, an increase in the signal was found for CUS and t-CIN, but it was not significant for the rest of the substances studied. The recoveries have varied significantly depending on the way of working, being higher when working with standardized areas. After carrying out work with the oral fluid samples collected from laboratory volunteers, the method was applied to two real samples. The results obtained support the need for further research to overcome certain limitations presented by the device.
Visible-Light-Promoted Tandem Skeletal Rearrangement/Dearomatization of Heteroaryl Enallenes
Authors: Chiminelli Maurizio , Scarica Gabriele , Serafino Andrea , Marchiò Luciano , Viscardi Rosanna , Maestri Giovanni
Published: January 2024

Access to complex three-dimensional molecular architectures via dearomatization of ubiquitous aryl rings is a powerful synthetic tool, which faces, however, an inherent challenge to overcome energetic costs due to the loss of aromatic stabilization energy. Photochemical methods that allow one to populate high-energy states can thus be an ideal strategy to accomplish otherwise prohibitive reaction pathways. We present an original dearomative rearrangement of heteroaryl acryloylallenamides that leads to complex fused tricycles. The visible-light-promoted method occurs under mild conditions and tolerates a variety of functional groups. According to DFT modeling used to rationalize the outcome of the cascade, the reaction involves a sequential [2+2] allene–alkene photocycloaddition, which is followed by a selective retro- [2+2] step that paves the way for the dearomatization of the heteroaryl partner. This scenario is original with respect to the reported photochemical reactivity of similar substrates and thus holds promise for ample future developments.
Potential of Assistive Robots in Clinical Nursing: An Observational Study of Nurses’ Transportation Tasks in Rural Clinics of Bavaria, Germany
Authors: Sommer Domenic , Kasbauer Jakob , Jakob Dietmar , Schmidt Sebastian , Wahl Florian
Published: January 2024

Transportation tasks in nursing are common, often overlooked, and directly impact patient care time in the context of staff shortages and an aging society. Current studies lack a specific focus on transportation tasks, a gap our research aims to fill. By providing detailed data on transportation needs in nursing, our study establishes a crucial foundation for the development and integration of assistive robots in clinical settings. In July and September 2023, we conducted weekly observations of nurses to assess clinical transportation needs. We aim to understand the economic impact and the methods nurses use for transportation tasks. We conducted a participant observation using a standardized app-based form over a seven-day observation period in two rural clinics. N = 1830 transports were made by nurses and examined by descriptive analysis. Non-medical supplies account for 27.05% (n = 495) of all transports, followed by medical supplies at 17.32% (n = 317), pharmacotherapy at 14.10% (n = 258) and other other categories like meals or drinks contributing 12.68% (n = 232). Most transports had a factual transport time of under a minute, with patient transport and lab samples displaying more variability. In total, 77.15% of all transports were made by hand. Requirements to collect items or connect transports with patient care were included in 5% of all transports. Our economic evaluation highlighted meals as the most costly transport, with 9596.16 € per year in the observed clinics. Budget-friendly robots would amortize these costs over one year by transporting meals. We support understanding nurses’ transportation needs via further research on assistive robots to validate our findings and determine the feasibility of transport robots.
Designing and Tailoring Optical Properties: Theory and Simulation of Photonic Band Gaps in Photonic Materials
Authors: Zheng Wenxiang , Meng Zihui , Murtaza Ghulam , Zhang Niu , Wu Lei , Qiu Lili
Published: January 2024

Theoretical calculations and numerical simulations play a crucial role in analyzing material properties and devising effective research strategies. In this study, the photonic band gap (PBG) of polymethyl methacrylate (PMMA) and polystyrene (PS) photonic crystals was successfully predicted using theoretical calculations and numerical simulations. The agreement between the predicted results and the actual reflection peaks reached an impressive level of 99%. Utilizing SEM images, the prediction of reflection peaks in acrylamide (AM)—based photonic hydrogels was conducted using theoretical formulas and Rsoft 2019–Bandsolve software v2019.09. The relationship between the actual reflection peaks and compressive strains in AM-based photonic hydrogels featuring 251 nm PMMA PCs exhibited a remarkable similarity of over 96% with the theoretical and simulated results. In conclusion, an exploration was conducted into the relationship between reflection peaks and compressive strains for AM-based 270 nm PMMA photonic hydrogels, allowing the prediction of the actual reflection peaks under compression. The consistency observed between theoretical/simulated reflection peaks and actual reflection peaks validates the efficacy of this approach in evaluating the optical properties of photonic materials and predicting their responsive effects. This method offers a straightforward and expeditious solution for the design and fabrication of photonic materials.
On-Chip Multichannel Dispersion Compensation and Wavelength Division MUX/DeMUX Using Chirped-Multimode-Grating-Assisted Counter-Directional Coupler
Authors: Lv Zhixiao , Du Jiangbing , He Zuyuan
Published: January 2024

On-chip optical dispersion compensation and wavelength division multiplexing/demultiplexing (WDM) are highly demanded functions for optical communications. In this work, we proposed a multichannel dispersion compensation structure based on chirped multimode grating within a counter-directional coupler (CMG-CDC). Simultaneous wavelength division multiplexing and demultiplexing can be realized within a compact footprint. A device design for four-channel CMG-CDC at the C/L (1530–1565 nm) band is presented with a channel spacing of 20 nm assisted by a grooved multimode waveguide structure. The average dispersion for all channels is about −2.25 ps/nm with a channel bandwidth of about 3.1 nm. The device is highly compact and highly scalable, which makes it rather convenient for increasing the group velocity dispersion (GVD) and channel number, indicating flexible applications for versatile systems, including typically coarse wavelength division multiplexer four-lane (CWDM4) transceivers.
Easy-to-Fabricate UV-Glue-Based Cascaded Fabry–Perot Fiber Sensor Probe for Temperature Measurement
Authors: Hu Xuehao , Fu Hongyu , Li Pengcheng , Marques Carlos , Teng Chuanxin , Qu Hang , Caucheteur Christophe
Published: January 2024

In this paper, we propose an in-line fiber sensor probe based on UV-glue-assisted cascaded Fabry–Perot cavities for temperature measurement. The UV-curable adhesive in the sensing cavity plays an important role due to its high thermo-optic coefficient. We show that the temperature sensitivity depends on the optical path length difference between both cavities. We report a maximum value of 12.57 nm/°C in the range of 20 to 30 °C. This original sensor architecture features a low cost and simple structure that can be straightforwardly manufactured with readily available materials and a short production time.
Conservation of Green and White Ash Germplasm Using the Cryopreservation of Embryogenic Cultures
Authors: Richins Mason , Montes Cristian , Merkle Scott
Published: January 2024

Green ash (Fraxinus pennsylvanica) and white ash (F. americana) populations are currently experiencing major declines across their native ranges in North America due to infestation by the exotic insect pest emerald ash borer (Agrilus planipennis). The development of a reliable method for the long-term storage of green and white ash germplasm in the form of embryogenic cultures using cryopreservation would be a considerable aid to ash conservation efforts. We compared recovery percentages of cryopreserved green and white ash embryogenic cultures using vitrification versus slow cooling methods. Three Plant Vitrification Solution 2 (PVS2) exposure durations (40, 60, and 80 min) for vitrification and three DMSO concentrations (5%, 10%, and 15%) for slow cooling were tested for their effects on the percentage of cultures that regrew following cryostorage. Vitrification resulted in a higher overall culture recovery percentage (91%) compared to cultures that were cryostored using the slow cooling approach (39%), and a more rapid initiation of regrowth (5 days versus 2–3 weeks) resulted. Recovery from cryostorage by cultures using the slow cooling approach varied significantly (p < 0.05) between experiments and with genotype (p < 0.05). The recovery of vitrified tissue from cryostorage did not vary with genotype, species, or PVS2 exposure duration (p > 0.05). The vitrification cryopreservation protocol provides a reliable and versatile alternative to the traditional slow cooling method, strengthening our ability to preserve valuable ash germplasm for conservation and restoration.
Metabolomic Response of Thalassiosira weissflogii to Erythromycin Stress: Detoxification Systems, Steroidal Metabolites, and Energy Metabolism
Authors: Wu Xintong , Tong Yongqi , Li Tong , Guo Jiahua , Liu Wenhua , Mo Jiezhang
Published: January 2024

Erythromycin, a macrolide antibiotic, is a prioritized pollutant that poses a high risk to environmental health. It has been detected in different environmental matrices and can cause undesired effects in aquatic organisms, particularly freshwater algae, which are primary producers. However, the impact of erythromycin on marine algae remains largely unexplored. Erythromycin has been reported to induce hormetic effects in the marine diatom Thalassiosira weissflogii (T. weissflogii). These effects are associated with the molecular pathways and biological processes of ribosome assembly, protein translation, photosynthesis, and oxidative stress. However, the alterations in the global gene expression have yet to be validated at the metabolic level. The present study used non-targeted metabolomic analysis to reveal the altered metabolic profiles of T. weissflogii under erythromycin stress. The results showed that the increased cell density was possibly attributed to the accumulation of steroidal compounds with potential hormonic action at the metabolic level. Additionally, slight increases in the mitochondrial membrane potential (MMP) and viable cells were observed in the treatment of 0.001 mg/L of erythromycin (an environmentally realistic level). Contrarily, the 0.75 and 2.5 mg/L erythromycin treatments (corresponding to EC20 and EC50, respectively) showed decreases in the MMP, cell density, and viable algal cells, which were associated with modified metabolic pathways involving ATP-binding cassette (ABC) transporters, the metabolism of hydrocarbons and lipids, thiamine metabolism, and the metabolism of porphyrin and chlorophyll. These findings suggest that metabolomic analysis, as a complement to the measurement of apical endpoints, could provide novel insights into the molecular mechanisms of hormesis induced by antibiotic agents in algae.
Temperature Field Simulation and Experimental Confirmation of Laser Cladding High-Entropy Alloy Coating on Cr12MoV
Authors: Gao Yali , Jiang Shan , Tong Yan , Bai Sicheng , Lu Pengyong
Published: January 2024

In order to meet the mechanical property of the die steel, this study used laser cladding to prepare a high-entropy alloy coating on Cr12MoV. A finite element method using a double ellipsoidal heat source model is proposed to simulate the evolution of the temperature field in laser cladding. The simulation results showed that with the increase in the power, the peak temperature of the molten pool increased from 2005.5 °C to 2357.4 °C, and the depth of the molten pool increased from 1.60 mm to 2.04 mm. The coating with the laser power of 1600 W had a good macroscopic quality and high lattice distortion (2.43 × 10−2). Due to the increase in laser energy density, the size of equiaxed crystals gradually increased from 1400 W to 1700 W. Under the comprehensive effect of the solution and fine grain strengthening, the coating with the power of 1600 W had a higher average microhardness (600 HV), which is 150% higher than that of the substrate. The experiment results further confirmed the accuracy of the simulation.
Economic Modelling of Mixing Hydrogen with Natural Gas
Authors: Zacepins Aleksejs , Kotovs Daniels , Komasilovs Vitalijs , Kviesis Armands
Published: January 2024

As global efforts intensify to transition toward cleaner and more sustainable energy sources, the blending of hydrogen with natural gas emerges as a promising strategy to reduce carbon emissions and enhance energy security. This study employs a systematic approach to assess the economic viability of hydrogen blending, considering factors such as gas costs and heat values. Various hydrogen blending scenarios are analyzed to determine the optimal blend ratios, taking into account both technical feasibility and economic considerations. The study discusses potential economic benefits, challenges, and regulatory implications associated with the widespread adoption of hydrogen–natural gas mixtures. Furthermore, the study explores the impact of this integration on existing natural gas infrastructure, exploring the potential for enhanced energy storage and delivery. The findings of this research contribute valuable insights to policymakers, industry stakeholders, and researchers engaged in the ongoing energy transition, by providing a nuanced understanding of the economic dimensions of hydrogen blending within the natural gas sector.