bluuebunny/crossref_metadata_2025 huggingface dataset:
Coffee as an Identifier of Inflation in Selected US Agglomerations
Authors: Vochozka Marek , Janek Svatopluk , Rowland Zuzana
Published: January 2023

The research goal presented in this paper was to determine the strength of the relationship between the price of coffee traded on ICE Futures US and Consumer Price Indices in the major urban agglomerations of the United States—New York, Chicago, and Los Angeles—and to predict the future development. The results obtained using the Pearson correlation coefficient confirmed a very close direct correlation (r = 0.61 for New York and Chicago; r = 0.57 for Los Angeles) between the price of coffee and inflation. The prediction made using the SARIMA model disrupted the mutual correlation. The price of coffee is likely to anchor at a new level where it will fluctuate; on the other hand, the CPIs showed strong unilateral pro-growth trends. The results could be beneficial for the analysis and creation of policies and further analyses of market structures at the technical level.
Calcitonin Gene-Related Peptide (CGRP)-Targeted Treatments—New Therapeutic Technologies for Migraine
Authors: Sangalli Linda , Brazzoli Stefania
Published: January 2023

Migraine is ranked as the third most common disorder worldwide and is considered one of the most disabling neurological conditions. Its treatment has mostly relied on medications that were non-specifically developed for migraine, thus accompanied by low adherence, inadequate effectiveness and intolerable side effects. These recent years have seen the development of new migraine-specific therapies targeting the calcitonin gene-related peptide (CGRP) and its receptor. These newly developed therapies, the small molecule gepants targeting the CGRP receptor and the anti-CGRP monoclonal antibodies (mAbs), are currently available in the market and FDA-approved for migraine treatment. As they are migraine-specific therapies, they largely expand their use to patients that could not tolerate previous treatments, either for systemic contraindications or drug-to-drug interactions, or where any other available option was not efficacious. Randomized controlled trials have demonstrated the efficacy of these new medications, with minor adverse effects reported (most commonly nausea and constipation). This article will review the mechanism of action, indications, contraindications, and tolerability profile of gepants and anti-CGRP mAbs, by summarizing the available literature. Finally, avenues for future research will be identified, so that upcoming controlled studies may be designed to fill such gaps.
Facile Synthesis and Fabrication of NIPAM-Based Cryogels for Environmental Remediation
Authors: Ambreen Jaweria , Haleem Abdul , Shah Aqeel Ahmed , Mushtaq Fozia , Siddiq Muhammad , Bhatti Muhammad Ali , Shah Bukhari Syed Nizam Uddin , Chandio Ali Dad , Mahdi Wael A. , Alshehri Sultan
Published: January 2023

Herein, polymeric cryogels containing poly(N-isopropylacrylamide) were synthesized by cryo-polymerization at subzero temperature. The synthesized cryogels were loaded with silver and palladium nanoparticles by the chemical reduction method at room temperature using the reducing agent NaBH4. Moreover, for comparison with cryogels, pure poly(N-isopropylacrylamide) hydrogel and its silver hybrid were also prepared by the conventional method at room temperature. The chemical structure and functional group analysis of the pure cryogels was confirmed by Fourier transform infrared spectroscopy. The synthesis of hybrid cryogels was confirmed by the X-ray diffraction technique and energy dispersive X-ray. The pore size and surface morphology of the pure cryogels, their respective hybrid cryogels and of conventional hydrogels were studied by using the scanning electron microscopy technique. The hybrid cryogels were successfully used as a catalyst for the degradation of methyl orange dye. The degradation performance of the hybrid cryogels was much better than its counterpart hybrid hydrogel for methyl orange dye. The effect of temperature and amount of catalyst on catalytic performance was studied by UV-visible spectroscopy. The reduction follows pseudo-first-order reaction kinetics. In addition, the antibacterial activities of these cryogels were evaluated against Gram-positive bacteria (Staphylococcus aureus, ATCC: 2593) and Gram-negative bacteria (Escherichia coli, ATCC: 25922). Both hybrid cryogels have shown much better antibacterial activity for these two strains of bacteria compared to pure cryogels. The results indicate that these cryogels are potential candidates for water purification systems as well as biomedical applications.
Acknowledgment to the Reviewers of GeoHazards in 2022
Authors:   GeoHazards Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
Study on the Design Stage from a Dimensional and Energetic Point of View for a Marine Technical Water Generator Suitable for a Medium Size Container Ship
Authors: Faitar Catalin , Rusu Eugen
Published: January 2023

The purpose of this study is to provide an overview of the development of the modern low-speed marine two-stroke diesel engine from the point of view of the technical water cooling plant, taking into account and starting from the market requirements for power and speed, with information and design options relevant to the entire shipping industry. Thus, through the ideas of this project, we analyze notions and relevant aspects of systems related to marine slow turning engines, including the basic thermodynamic structure of the technical water system designed for a marine engine. This study also presents the design criteria that define the size and design concept of the engine structure components, with a focus on the technical water cooling installation. The concepts for the main engine hot parts served by the technical water cooling installation play a vital role in the marine technical water generator. The choices the engine designer must make regarding basic auxiliary systems, such as fuel injection and exhaust valve actuation, are important factors to keep in mind when installing a technical water generator onboard a ship. The automation and control systems that govern the modern electronic engine, which drive the supply pump of the technical water cooling system can provide a simplified view of the engine development process. In order to point out the contributions of this study, it is important to focus on the calculations used to determine the main parameters of a technical water generator especially designed for a midsized container ship.
Acknowledgment to the Reviewers of Journal of Cybersecurity and Privacy in 2022
Authors:   Journal of Cybersecurity and Privacy Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
Parenting on Celebrities’ and Influencers’ Social Media: Revamping Traditional Gender Portrayals
Authors: Jorge Ana , Garcez Bibiana , Janiques de Carvalho Bárbara , Coelho Ana Margarida
Published: January 2023

This study consisted of a content analysis of parenting portrayals in the 40 most popular Portuguese male and female content producers on YouTube and Instagram, on a sample of content published in 2019. Female creators give disproportionately greater attention to parenting and are the ones depicting everyday labor related to it, whereas male creators show themselves as fathers in happy and fun moments. By way of their popularity and visibility on social media platforms, and as supported by the social media platforms and advertising realms, celebrities and influencers are amplifying the traditional division of parenting labor through the mechanisms of a postfeminist, hyper-individualistic discourse emphasized by female influencers and celebrities, and of humoristic content that confirms gender stereotypes without social punishment, deployed by entertainment personalities, both male and female.
A Prospective Approach to Integration of AI Fracture Detection Software in Radiographs into Clinical Workflow
Authors: Oppenheimer Jonas , Lüken Sophia , Hamm Bernd , Niehues Stefan Markus
Published: January 2023

Gleamer BoneView© is a commercially available AI algorithm for fracture detection in radiographs. We aim to test if the algorithm can assist in better sensitivity and specificity for fracture detection by residents with prospective integration into clinical workflow. Radiographs with inquiry for fracture initially reviewed by two residents were randomly assigned and included. A preliminary diagnosis of a possible fracture was made. Thereafter, the AI decision on presence and location of possible fractures was shown and changes to diagnosis could be made. Final diagnosis of fracture was made by a board-certified radiologist with over eight years of experience, or if available, cross-sectional imaging. Sensitivity and specificity of the human report, AI diagnosis, and assisted report were calculated in comparison to the final expert diagnosis. 1163 exams in 735 patients were included, with a total of 367 fractures (31.56%). Pure human sensitivity was 84.74%, and AI sensitivity was 86.92%. Thirty-five changes were made after showing AI results, 33 of which resulted in the correct diagnosis, resulting in 25 additionally found fractures. This resulted in a sensitivity of 91.28% for the assisted report. Specificity was 97.11, 84.67, and 97.36%, respectively. AI assistance showed an increase in sensitivity for both residents, without a loss of specificity.
Acknowledgment to the Reviewers of Liquids in 2022
Authors:   Liquids Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
New Manufacturing Process for Granular Texture Management in Polycrystalline BaM Hexaferrites through the Goethite Crystallite Laths Aspect Ratio, and a Specialized Law of Approach to the Magnetic Saturation for Partly Polarized Uniaxial Materials
Authors: Hoëz Antoine , Mattei Jean-Luc , Chevalier Alexis
Published: January 2023

This study is aimed at the manufacture and the magnetic properties of polycrystalline M-type hexaferrites BaFe12O19 (barium ferrite, or BaM) materials of different magnetic texturing grades, going from a random distribution of the BaM crystallites to their almost complete stacking. Our target is to optimize the value of reduced-remanence magnetization MR/MS, which is among the most significant features of the self-polarized materials. In this study, we focus on the role played by the precursors hematite (isotropic spherical shape) and goethite (anisotropic lath shape). Therefore, 11 samples with a flat cylinder shape are fabricated, with an increasing hematite to goethite ratio. We demonstrate that this ratio drives the texturization of the samples by producing self-polarized materials with different MR/MS from the simple green compaction of the precursors, followed by a heat treatment. Most importantly, our study reveals the orientation of BaM particles after compaction; therefore, MR/MS, is strongly influenced by the aspect ratio of the lath-shaped goethite crystallites. Additionally, we show that finer goethite crystallites yield higher-value MR/MS. We optimize the aspect ratio of the goethite crystallites for an improved BaM texture. The optimization of the morphology of the goethite crystallites leads to an increase in the BaM particles’ orientation and stacking. The salient outcome of this work, which distinguishes it significantly from recent works, is that the particles stacking increases with the value of the shape factor η (defined as the ratio of the diameter of the laths to their length) of the goethite, evidenced by XRD results. The Rietveld refinements of powder diffractograms and the measured magnetic properties reveal a particle-stacking enhancement caused by not only the ratio of hematite: goethite but mainly by an optimal aspect ratio of the goethite crystallites. Based on this study, the BaM materials are further manufactured with a controlled magnetic texture; thus, they are partly self-polarized. They show reduced-remanence magnetization MR/MS varying from 0.5 and 0.81, while the angular dispersion of the BaM particles’ easy axis of magnetization varies from 60° to 10°. The magnetic properties of the samples are further studied in microwave experiments, from which the value of the magnetocrystalline anisotropy field HK = 16.6 kOe is deduced. The first magnetization curves of each sample are obtained using a VSM. A law of approach to the saturation suitable for the case of the uniaxial polycrystalline materials, and for which the particle stacking is only partial, is proposed for the fitting of the magnetization process. It is suggested that by using the proposed law with a known magnetocrystalline anisotropy constant K1, the angular grain-dispersion can be found.
Something You Need Might Be under Your Feet: Molecular Magnetism of Heavy Kramers Lanthanide Hydrated Chlorides and Their Complexes with Polydentate Terpy Ligand
Authors: Petrosyants Svetlana P. , Babeshkin Konstantin A. , Ilyukhin Andrey B. , Koroteev Pavel S. , Efimov Nikolay N.
Published: January 2023

A study of the molecular magnetism of the hydrated salts [Ln(H2O)6Cl2]Cl (Ln = Gd (1Gd), Dy (1Dy), Er (1Er), Yb (1Yb)) and lanthanide chloride complexes with 2,2′;6′,2″-terpyridine (terpy) synthesized on their basis, [Ln(H2O)4(terpy)Cl]Cl2·3H2O (Ln = Gd (2Gd), Dy (2Dy), Er (2Er), and Yb (2Yb), was carried out. It was found that both the initial hydrated chlorides containing Dy, Er, Yb, and their derivatives with terpyridine exhibit the properties of single-molecule magnets. For the complexes with terpyridine, the values of the remagnetization barriers increase from Er to Dy, while for the aquachlorides, the corresponding values increase in the series Ueff (1Dy) < Ueff (1Er). It was found that magnetic relaxation in Yb complexes mostly proceeds according to the Raman mechanism.
Detection of Temporal Shifts in Semantics Using Local Graph Clustering
Authors: Hwang Neil , Chatterjee Shirshendu , Di Yanming , Bhattacharyya Sharmodeep
Published: January 2023

Many changes in our digital corpus have been brought about by the interplay between rapid advances in digital communication and the current environment characterized by pandemics, political polarization, and social unrest. One such change is the pace with which new words enter the mass vocabulary and the frequency at which meanings, perceptions, and interpretations of existing expressions change. The current state-of-the-art algorithms do not allow for an intuitive and rigorous detection of these changes in word meanings over time. We propose a dynamic graph-theoretic approach to inferring the semantics of words and phrases (“terms”) and detecting temporal shifts. Our approach represents each term as a stochastic time-evolving set of contextual words and is a count-based distributional semantic model in nature. We use local clustering techniques to assess the structural changes in a given word’s contextual words. We demonstrate the efficacy of our method by investigating the changes in the semantics of the phrase “Chinavirus”. We conclude that the term took on a much more pejorative meaning when the White House used the term in the second half of March 2020, although the effect appears to have been temporary. We make both the dataset and the code used to generate this paper’s results available.
Non-Hodgkin Lymphoma Developed Shortly after mRNA COVID-19 Vaccination: Report of a Case and Review of the Literature
Authors: Cavanna Luigi , Grassi Sergio Ottavio , Ruffini Livia , Michieletti Emanuele , Carella Egidio , Palli Dante , Zangrandi Adriano , Inzerilli Nicola , Bernuzzi Patrizia , Di Nunzio Camilla , Citterio Chiara
Published: January 2023

We report on a 66-year-old man who presented with a right axillary lymphadenopathy approximately 10 days after receiving the third dose of the BNT162b2 vaccine. The lymphadenopathy gradually enlarged, and physical examination and ultrasound (US) revealed one right axillary 6.99 cm and one right supraclavicular 2.36 cm lymphadenopathy. Histologic examination of the right axillary nodule revealed anaplastic large-cell lymphoma that was ALK negative and CD30 positive. A total body computerized tomography (CT) scan, positron emission tomography (PET) and bone-marrow biopsy showed a stage-II non-Hodgkin lymphoma (NHL). The patient was treated with chemotherapy and a scheme of Brentuximab Vedotin, Cyclophosphamide, Doxorubicin and Prednisone (BV-CHP) for six cycles and is now well and in complete remission. The revision of the literature revealed eight additional cases of NHL developed shortly after COVID-vaccination. There were four cases of diffuse large-B-cell lymphoma (DLBCL) (one in a patient who was a heart transplant recipient and developed an Epstein–Bar-virus-positive DLBCL), one case of extranodal NK/T-cell lymphoma, one patient with subcutaneous panniculitis-like T-cell lymphoma, one case of marginal zone B-cell lymphoma and one primary cutaneous anaplastic large-cell lymphoma (PC-ALCL). In five cases, the lymphoma developed after BNT162b2 mRNA vaccination, including one case after ChAdOx1 nCOV-19, one case after the adenovirus type 26 (Ad26) vaccine and one after mRNA-1273/Spikevax (ModernaTX). We are aware that the link between COVID-19 vaccination and lymphoma most likely is a chance phenomenon, and that COVID-19 vaccines represent very efficient products for many people around the world. However, we believe that clinical events, even if only temporally associated with novel treatments or novel vaccines, should be reported for the benefit of the patients and the scientific community.
A Rare Case of Primary Purulent Pericarditis Caused by Streptococcus constellatus
Authors: Kapačinskaitė Medeinė , Gabartaitė Dovilė , Šatrauskienė Agnė , Sakaitė Ieva , Maneikienė Vytė Valerija , Zorinas Aleksejus , Janušauskas Vilius
Published: January 2023

Background: Bacteria-caused acute pericarditis is a very rare entity. It is usually associated with an underlying infection or compromised immune system. Primary purulent pericarditis in a previously healthy individual is highly unexpected; therefore, it is likely to have a delayed diagnosis and poor outcomes. Case: We report a case of an adult immunocompetent patient with primary bacterial pericarditis caused by a member of the commensal oral flora Streptococcus constellatus. The patient presented with septic shock and cardiac tamponade, and was further complicated with constrictive pericarditis, which was successfully treated with pericardiectomy. Conclusions: Bacterial pericarditis is a fulminant disease with a high mortality and complication rate. Fast recognition and prompt therapy are required to achieve a full recovery.
Safety and Efficacy of the Transaxillary Access for Minimally Invasive Aortic Valve Surgery
Authors: Wilbring Manuel , Alexiou Konstantin , Schmidt Torsten , Petrov Asen , Taghizadeh-Waghefi Ali , Charitos Efstratios , Matschke Klaus , Arzt Sebastian , Kappert Utz
Published: January 2023

Background and Objectives: Transaxillary access is one of the latest innovations for minimally invasive aortic valve replacement (MICS-AVR). This study compares clinical performance in a large transaxillary MICS-AVR group to a propensity-matched sternotomy control group. Materials and Methods: This study enrolled 908 patients undergoing isolated AVR with a mean age of 69.4 ± 18.0 years, logistic EuroSCORE of 4.0 ± 3.9%, and body mass index (BMI) of 27.3 ± 6.1 kg/m2. The treatment group comprised 454 consecutive transaxillary MICS-AVR patients. The control group was 1:1 propensity-matched out of 3115 consecutive sternotomy aortic valve surgeries. Endocarditis, redo, and combined procedures were excluded. The multivariate matching model included age, left ventricular ejection fraction, logistic EuroSCORE, pulmonary hypertension, coronary artery disease, chronic lung disease, and BMI. Results: Propensity-matching was successful with subsequent comparable clinical baselines in both groups. MICS-AVR had longer skin-to-skin time (120.0 ± 31.5 min vs. 114.2 ± 28.7 min; p < 0.001) and more frequent bleeding requiring chest reopening (5.0% vs. 2.4%; p < 0.010), but significantly less packed red blood cell transfusions (0.57 ± 1.6 vs. 0.82 ± 1.6; p = 0.040). In addition, MICS-AVR patients had fewer access site wound abnormalities (1.5% vs. 3.7%; p = 0.038), shorter intensive care unit stays (p < 0.001), shorter ventilation times (p < 0.001), and shorter hospital stays (7.0 ± 5.1 days vs. 11.1 ± 6.5; p < 0.001). No significant differences were observed in stroke > Rankin 2 (0.9% vs. 1.1%; p = 0.791), renal replacement therapy (1.5% vs. 2.4%; p = 0.4762), and hospital mortality (0.9% vs. 1.5%; p = 0.546). Conclusions: Transaxillary MICS-AVR is at least as safe as AVR by sternotomy and can be performed in the same time frame. Its advantages are fewer transfusions and quicker postoperative recovery with a significantly shorter hospital stay. The cosmetic result and unrestricted physical abilities due to the untouched sternum and ribs are unique advantages of transaxillary access.
Negative Outcome of Temporalis Fascia Graft in Tympanoplasty with Excessive Bleeding: A Retrospective Study
Authors: Lovato Andrea , Frisina Antonio , Frosolini Andrea , Monzani Daniele , Saetti Roberto
Published: January 2023

Background and Objectives: Non-autologous graft materials hold promise for tympanic membrane (TM) perforation closure. In the present manuscript, we aimed to evaluate the influence of clinical and surgical (i.e., graft materials) characteristics on tympanoplasty outcome in chronic otitis media (COM). Materials and Methods: We retrospectively reviewed clinical and surgical characteristics of COM patients with TM perforation treated with tympanoplasty and mastoidectomy. Univariate and multivariate appropriate tests were applied. Results: We used xenograft (porcine submucosal collagen) in 163 patients, and temporalis fascia in 210. The mean follow-up time was 37.2 months. Postoperative TM perforation (i.e., negative outcome) was detected in 11.6% of cases with xenograft, and in 12.8% with temporalis fascia. Performing uni- and multivariate analysis, we determined that large (three or all quadrants) TM perforation (p = 0.04) and moderate-to-severe intraoperative bleeding (p = 0.03) were independent prognostic factors of negative outcome. Considering the 197 patients with moderate-to-severe intraoperative bleeding, we disclosed that the use of temporalis fascia (p = 0.03) was an independent risk factor of postoperative TM perforation. Conclusions: According to our results, large TM perforation and moderate-to-severe intraoperative bleeding were independent prognostic factors of negative outcome in adult COM patients treated with tympanoplasty. In the sub-group of COM patients with excessive intraoperative bleeding, use of temporalis fascia was associated with negative outcome; these patients could benefit from xenograft materials. These findings should be tested in large randomized clinical trials.
Acknowledgment to the Reviewers of Metabolites in 2022
Authors: Office Metabolites Editorial
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
TRPV3: Structure, Diseases and Modulators
Authors: Su Wuyue , Qiao Xue , Wang Wumei , He Shengnan , Liang Ke , Hong Xuechuan
Published: January 2023

Transient receptor potential vanillin 3 (TRPV3) is a member of the transient receptor potential (TRP) superfamily. As a Ca2+-permeable nonselective cation channel, TRPV3 can recognize thermal stimulation (31–39 °C), and it plays an important regulatory role in temperature perception, pain transduction, skin physiology, inflammation, cancer and other diseases. TRPV3 is not only activated by the changes in the temperature, but it also can be activated by a variety of chemical and physical stimuli. Selective TRPV3 agonists and antagonists with regulatory effects and the physiological functions for clinical application are highly demanded. In recent years, significant progress has been made in the study of TRPV3, but there is still a lack of modulators with a strong affinity and excellent selectivity. This paper reviews the functional characteristics of TRPV3 in terms of the structure, diseases and the research on TRPV3 modulators.
Phytochemistry and Biological Activities of Endophytic Fungi from the Meliaceae Family
Authors: Mulyani Yeni , Sinaga Siska Elisahbet , Supratman Unang
Published: January 2023

Meliaceae plants are found worldwide in tropical or subtropical climates. They are important ethnobotanically as sources of traditional medicine, with 575 species and 51 genera. Previous research found that microorganisms are plant pioneers to produce secondary metabolites with diverse compound structures and bioactivities. Several plants of the Meliaceae family contain secondary metabolites isolated from endophytic fungi. Furthermore, related articles from 2002 to 2022 were collected from SciFinder, Google Scholar, and PubMed. About 276 compounds were isolated from endophytic fungi such as terpenoids, polyketides, lactones, pyrones, quinone, anthraquinones, xanthones, coumarines, isocoumarines, resorcylic acid lactones, cytochalasins, aromatics, ester, quinols, alkaloids, nitro compound, fatty acids, and sugars with bioactivities such as antioxidant, antibacterial, antifungal, anti-influenza, neuroprotective activities, anti-HIV, cytotoxic, allelopathic, anti-inflammatory, antifeedant effects, and BSLT toxicity. Meanwhile, secondary metabolites isolated from endophytic fungi were reported as one of the sources of active compounds for medicinal chemistry. This comprehensive review summarizes the ethnobotanical uses and secondary metabolites derived from Meliaceae endophytic fungi.
Identification of Therapeutic Targets for Medulloblastoma by Tissue-Specific Genome-Scale Metabolic Model
Authors: Ozbek Ilkay Irem , Ulgen Kutlu O.
Published: January 2023

Medulloblastoma (MB), occurring in the cerebellum, is the most common childhood brain tumor. Because conventional methods decline life quality and endanger children with detrimental side effects, computer models are needed to imitate the characteristics of cancer cells and uncover effective therapeutic targets with minimum toxic effects on healthy cells. In this study, metabolic changes specific to MB were captured by the genome-scale metabolic brain model integrated with transcriptome data. To determine the roles of sphingolipid metabolism in proliferation and metastasis in the cancer cell, 79 reactions were incorporated into the MB model. The pathways employed by MB without a carbon source and the link between metastasis and the Warburg effect were examined in detail. To reveal therapeutic targets for MB, biomass-coupled reactions, the essential genes/gene products, and the antimetabolites, which might deplete the use of metabolites in cells by triggering competitive inhibition, were determined. As a result, interfering with the enzymes associated with fatty acid synthesis (FAs) and the mevalonate pathway in cholesterol synthesis, suppressing cardiolipin production, and tumor-supporting sphingolipid metabolites might be effective therapeutic approaches for MB. Moreover, decreasing the activity of succinate synthesis and GABA-catalyzing enzymes concurrently might be a promising strategy for metastatic MB.
Synthesis of Dihydropyrimidines: Isosteres of Nifedipine and Evaluation of Their Calcium Channel Blocking Efficiency
Authors: Zohny Yasser M. , Awad Samir M. , Rabie Maha A. , Al-Saidan Omar A.
Published: January 2023

Hypertension and cardiovascular diseases related to it remain the leading medical challenges globally. Several drugs have been synthesized and commercialized to manage hypertension. Some of these drugs have a dihydropyrimidine skeleton structure, act as efficient calcium channel blockers, and affect the calcium ions’ intake in vascular smooth muscle, hence managing hypertension. The synthesis of such moieties is crucial, and documenting their structure–activity relationship, their evolved and advanced synthetic procedures, and future opportunities in this area is currently a priority. Tremendous efforts have been made after the discovery of the Biginelli condensation reaction in the synthesis of dihydropyrimidines. From the specific selection of Biginelli adducts to the variation in the formed intermediates to achieve target compounds containing heterocylic rings, aldehydes, a variety of ketones, halogens, and many other desired functionalities, extensive studies have been carried out. Several substitutions at the C3, C4, and C5 positions of dihydropyrimidines have been explored, aiming to produce feasible derivatives with acceptable yields as well as antihypertensive activity. The current review aims to cover this requirement in detail.
Unsupervised Analysis of Small Molecule Mixtures by Wavelet-Based Super-Resolved NMR
Authors: Sinha Roy Aritro , Srivastava Madhur
Published: January 2023

Resolving small molecule mixtures by nuclear magnetic resonance (NMR) spectroscopy has been of great interest for a long time for its precision, reproducibility, and efficiency. However, spectral analyses for such mixtures are often highly challenging due to overlapping resonance lines and limited chemical shift windows. The existing experimental and theoretical methods to produce shift NMR spectra in dealing with the problem have limited applicability owing to sensitivity issues, inconsistency, and/or the requirement of prior knowledge. Recently, we resolved the problem by decoupling multiplet structures in NMR spectra by the wavelet packet transform (WPT) technique. In this work, we developed a scheme for deploying the method in generating highly resolved WPT NMR spectra and predicting the composition of the corresponding molecular mixtures from their 1H NMR spectra in an automated fashion. The four-step spectral analysis scheme consists of calculating the WPT spectrum, peak matching with a WPT shift NMR library, followed by two optimization steps in producing the predicted molecular composition of a mixture. The robustness of the method was tested on an augmented dataset of 1000 molecular mixtures, each containing 3 to 7 molecules. The method successfully predicted the constituent molecules with a median true positive rate of 1.0 against the varying compositions, while a median false positive rate of 0.04 was obtained. The approach can be scaled easily for much larger datasets.
Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
Authors: Sun Zhaoxi , Zheng Lei , Zhang Zuo-Yuan , Cong Yalong , Wang Mao , Wang Xiaohui , Yang Jingjing , Liu Zhirong , Huai Zhe
Published: January 2023

Charge scaling as an effective solution to the experiment–computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties. According to the large-scale benchmark calculations of mass density, solvation, and water-ILs transfer-free energies in our series of papers, the charge-scaling factor of 0.8 serves as a near-optimal option generally applicable to most ILs, although a system-dependent parameter adjustment could be attempted for further improved performance. However, there are situations in which such a charge-scaling treatment would fail. Namely, charge scaling cannot really affect the simulation outcome, or minimally perturbs the results that are still far from the experimental value. In such situations, the vdW radius as an additional adjustable parameter is commonly tuned to minimize the experiment–calculation deviation. In the current work, considering two ILs from the quinuclidinium family, we investigate the impacts of this vdW-scaling treatment on the mass density and the solvation/partition thermodynamics in a fashion similar to our previous charge-scaling works, i.e., scanning the vdW-scaling factor and computing physical properties under these parameter sets. It is observed that the mass density exhibits a linear response to the vdW-scaling factor with slopes close to −1.8 g/mL. By further investigating a set of physiochemically relevant temperatures between 288 K and 348 K, we confirm the robustness of the vdW-scaling treatment in the estimation of bulk properties. The best vdW-scaling parameter for mass density would worsen the computation of solvation/partition thermodynamics, and a marginal decrease in the vdW-scaling factor is considered as an intermediate option balancing the reproductions of bulk properties and solvation thermodynamics. These observations could be understood in a way similar to the charge-scaling situation. i.e., overfitting some properties (e.g., mass density) would degrade the accuracy of the other properties (e.g., solvation free energies). Following this principle, the general guideline for applying this vdW-tuning protocol is by using values between the density-derived choice and the solvation/partition-derived solution. The charge and current vdW scaling treatments cover commonly encountered ILs, completing the protocol for accurate modelling of ILs with fixed-charge force fields.
Identification of Potential Antitubulin Agents with Anticancer Assets from a Series of Imidazo[1,2-a]quinoxaline Derivatives: In Silico and In Vitro Approaches
Authors: Goel Kapil , Hussain Afzal , Altamimi Mohammad , Rajput Satyendra , Sharma Prince , Kharb Rajeev , Mahdi Wael , Imam Syed , Alshehri Sultan , Alnemer Osamah , Chaudhary Anu
Published: January 2023

Computer-aided drug design is a powerful and promising tool for drug design and development, with a reduced cost and time. In the current study, we rationally selected a library of 34 fused imidazo[1,2-a]quinoxaline derivatives and performed virtual screening, molecular docking, and molecular mechanics for a lead identification against tubulin as an anticancer molecule. The computational analysis and pharmacophoric features were represented as 1A2; this was a potential lead against tubulin, with a maximized affinity and binding score at the colchicine-binding site of tubulin. The efficiency of this lead molecule was further identified using an in vitro assay on a tubulin enzyme and the anticancer potential was established using an MTT assay. Compound 1A2 (IC50 = 4.33–6.11 µM against MCF-7, MDA-MB-231, HCT-116, and A549 cell lines) displayed encouraging results similar to the standard drug colchicine in these in vitro studies, which further confirmed the effectiveness of CADD in new drug developments. Thus, we successfully applied the utility of in silico techniques to identify the best plausible leads from the fused azaheterocycles.
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy
Authors: Taddei Mario , Garavelli Marco , Amirjalayer Saeed , Conti Irene , Nenov Artur
Published: January 2023

Molecular switches which can be triggered by light to interconvert between two or more well-defined conformation differing in their chemical or physical properties are fundamental for the development of materials with on-demand functionalities. Recently, a novel molecular switch based on a the azodicarboxamide core has been reported. It exhibits a volume-conserving conformational change upon excitation, making it a promising candidate for embedding in confined environments. In order to rationally implement and efficiently utilize the azodicarboxamide molecular switch, detailed insight into the coordinates governing the excited-state dynamics is needed. Here, we report a detailed comparative picture of the molecular motion at the atomic level in the presence and absence of explicit solvent. Our hybrid quantum mechanics/molecular mechanics (QM/MM) excited state simulations reveal that, although the energy landscape is slightly modulated by the solvation, the light-induced motion is dominated by a bending-assisted pedalo-type motion independent of the solvation. To support the predicted mechanism, we simulate time-resolved IR spectroscopy from first principles, thereby resolving fingerprints of the light-induced switching process. Our calculated time-resolved data are in good agreement with previously reported measured spectra.
A Novel Cis-Regulatory lncRNA, Kalnc2, Downregulates Kalrn Protein-Coding Transcripts in Mouse Neuronal Cells
Authors: Pal Muneesh , Chaubey Divya , Tanwar Mohit , Pillai Beena
Published: January 2023

The KALRN gene encodes several multi-domain protein isoforms that localize to neuronal synapses, conferring the ability to grow and retract dendritic spines and shaping axonal outgrowth, dendrite morphology, and dendritic spine re-modeling. The KALRN genomic locus is implicated in several neurodevelopmental and neuropsychiatric diseases, including autism, schizophrenia, bipolar disease, and intellectual disability. We have previously shown that a novel brain-specific long non-coding RNA (lncRNA) arising from the 5′ end of the kalrna gene, called durga, regulates neuronal morphology in zebrafish. Here, we characterized mammalian Kalrn loci, annotating and experimentally validating multiple novel non-coding RNAs, including linear and circular variants. Comparing the mouse and human loci, we show that certain non-coding RNAs and Kalrn protein-coding isoforms arising from the locus show similar expression dynamics during development. In humans, mice, and zebrafish, the 5′ end of the Kalrn locus gives rise to a chromatin-associated lncRNA that is present in adult ovaries, besides being expressed during brain development and enriched in certain regions of the adult brain. Ectopic expression of this lncRNA led to the downregulation of all the major Kalrn mRNA isoforms. We propose that this lncRNA arising from the 5′ end of the Kalrn locus is functionally the mammalian ortholog of zebrafish lncRNA durga.
Acknowledgment to the Reviewers of Oceans in 2022
Authors:   Oceans Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
Recent Progress in Short and Mid-Infrared Single-Photon Generation: A Review
Authors: Elefante Arianna , Dello Russo Stefano , Sgobba Fabrizio , Santamaria Amato Luigi , Pallotti Deborah Katia , Dequal Daniele , Siciliani de Cumis Mario
Published: January 2023

The generation of single photons in the mid-infrared spectral region is attracting the interest of scientific and technological research, motivated by the potential improvements that many important and emerging applications, such as quantum sensing, metrology and communication, could benefit from. This review reports the progress in short and mid-infrared single photon generation, focusing on probabilistic sources based on the two non-linear processes of spontaneous parametric downconversion (SPDC) and four wave mixing (FWM). On one hand, numerical simulations of mid-infrared SPDC are described as a powerful tool to assist and guide the experimental realization, along with the implementation and engineering of novel non-linear materials. On the other hand, the advantages offered by FWM in silicon waveguides in terms of integration, miniaturization and manufacturability are presented, providing an optimal technology for integrated quantum applications.
Active Optics—Progress in Modeling of Tulip-like Variable Curvature Mirrors
Authors: Lemaitre Gerard R. , Vola Pascal , Lanzoni Patrick
Published: January 2023

We present new results obtained from the modeling of a tulip-like variable curvature mirror (VCM) in the case of a central force that reacts to its contour. From Nastran finite element analysis, we shows that 3-D optimizations, using non-linear static flexural option, with an appropriate solution sequence, provide an accurate tulip-like VCM thickness distribution. This allows us to take into account boundary conditions, including the thin outer collarette and its link to a rigid ring. Modeling with a quenched stainless steel chromium substrate provides diffraction-limited optical surfaces. Rayleigh’s quarter-wave criterion is performed over a zoom range from flat up to f/3.5 convexity over a 13 mm clear aperture and 10 daN central force. The optical testing results of a prototype tulip-like VCM elaborated from the previous analytic theory, show quasi-diffraction-limited figures for a zoom range up to f/5. The present modeling results should significantly help in the future construction of such VCMs with a zoom range extended up to f/3.5.
Signal Detection Study Focusing on Differences in the Drug Delivery System of Oral 5-Aminosalicylate for Inflammatory Bowel Disease Using the Japanese Pharmacovigilance Database
Authors: Noguchi Yoshihiro , Yamashita Shuji , Tamaki Hirofumi , Osanai Arihiro , Ino Yoko , Tachi Tomoya , Iguchi Kazuhiro , Teramachi Hitomi
Published: January 2023

Although 5-Aminosalicylate (5-ASA) has been shown to act on the local mucosa, when 5-ASA is orally administered, most of it is absorbed in the upper gastrointestinal tract and does not reach the large intestine, where lesions are present. Therefore, different drug delivery systems have been developed for each oral 5-ASA formulation. Currently, the oral 5-ASA formulation approved in Japan is salazosulfapyridine (SALAZOPYRIN®; Pfizer Japan Inc.: Tokyo, Japan), in which 5-ASA and sulfapyridine are azo-bonded. In addition, there are several 5-ASA release formulations, including ASACOL®; ZERIA Pharmaceutical Co., Ltd.: Tokyo, Japan (delayed release formulation dependent on pH), PENTASA®; KYORIN Pharmaceutical Co., Ltd.: Tokyo, Japan (delayed release formulation dependent on time), and LIALDA®; MOCHIDA Pharmaceutical Co., Ltd.: Tokyo, Japan (delayed release formulation dependent on pH and time). Adverse events may occur because of differences in the drug delivery systems of these products. In this study, we focused on the adverse events of different 5-ASA formulations and investigated differences in the detection of safety signals for each 5-ASA formulation using disproportionality analysis. There were 15 adverse events detected only with SALAZOPYRIN®. On the other hand, ASACOL®, PENTASA®, and LIALDA® have different drug delivery systems. Although the detected signal intensities varied, the detected adverse events were not significantly different. These findings provide important insights, which should be considered by physicians during treatment selection and drug manufacturers during drug development.
‘What Am I Going to Do with My Philodendron?’ Looking at a Plant in Desk Set
Authors: Evans Georgina
Published: January 2023

Desk Set, a 1957 20th Century Fox studio comedy, made with the sponsorship of IBM, charts the relationship between a reference librarian, Bunny Watson, and Richard Sumner, the inventor of a computer which appears to threaten her job. The film displays a thriving philodendron within Bunny’s skyscraper office, illustrating her organic style of thinking, and implicitly inviting us to see the plant in opposition to the computer. The suggestion that the plant is in some sense excessive, claiming attention beyond the norms of the ornamental background houseplant, opens questions about how we look at plants on film. We find here a reframing of figure and ground, which relates the philodendron to moments where plants become conspicuous in early film and in horror. Desk Set reflects a vegetal landscape characterised by all the commonplace instrumentalising of plants in modernity, amongst which the philodendron emerges as an exception. The plant does not point outwards to a putative wilderness. Instead, our looking at it allows us to contemplate it as an individuated specimen, and to move from that act of looking to recognise its deep entanglement with the urban environment, and with human care.
Influence of Exposure Parameters on Nanoliquid-Assisted Glass Drilling Process Using CO2 Laser
Authors: Mahdi Mohaimen Najah , Issa Ahmed , Hasan Hala Salman , Al-Hamaoy Ahmed R. , Hanon Muammel M.
Published: January 2023

Liquid-assisted laser processing (LALP) is implemented using a 10.6 μm continuous-wave (CW) CO2 laser to drill holes in 1.1 mm thick soda-lime glass substrates fully immersed in a nanoliquid bath. The nanoliquid bath consisted of de-ionized water and carbon nano-particles (CNPs) of different wt.%. The study focuses on the influence of exposure time (TE, [s]), laser beam power (P, [W]) and number of pulses (NP) on resulting geometrical features, namely, crack length (CL, [mm]), inlet diameter (DINLET, [mm]) and exit diameter (DEXIT, [mm]). The processed samples were characterized using an optical microscope. Findings show that LALP with investigated ranges of control parameters TE (0.5–1.5 s), P (20–40 W) and NP (1–6 pulses) led to successful production of drilled holes having CL range (0.141 to 0.428 mm), DINLET range (0.406 to 1.452 mm) and DEXIT range (0.247 to 1.039 mm). It was concluded that increasing TE alone leads to increasing CL, DINLET and DEXIT, while keeping a good balance among the control parameters, especially TE and NP, will result in reduced CL values. Moreover, process statistical models were developed using statistical analysis of variance (ANOVA). These models can be used to further understand and control the process within the investigated ranges of control and response parameters.
Acknowledgment to the Reviewers of Pollutants in 2022
Authors:   Pollutants Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]
Pyro-Hydrometallurgy Routes to Recover Silica from Indonesian Ferronickel Slag
Authors: Ulum Reza M. , Natalin  , Riastuti Rini , Mayangsari Wahyu , Prasetyo Agus B. , Soedarsono Johny W. , Maksum Ahmad
Published: January 2023

Ferronickel slag is a by-product of nickel smelting that provides an abundant silica source. Based on data, every ton of nickel production is equal to eight tons of ferronickel slag production, increasing without any recycling process. It is essential to create an end-to-end process for nickel production and its by-products because this would be a problem in the future and is relevant for many industrialized countries. This study describes a strategy to process ferronickel slag to produce silica. A pyrometallurgy–hydrometallurgy process and ferronickel slag were used to increase the silica content. The process was conducted through alkali fusion; the ferronickel slag was mixed with sodium carbonate at a temperature of 1000 °C for an hour and continued via leaching, precipitation, and cleaning processes. The leaching process was conducted with four concentrations (4 M, 6 M, 8 M, and 10 M) of sodium hydroxide and three different leaching durations (2 h, 4 h, and 6 h). Using hydrochloric acid (HCl) at pH 2 and deionized (DI) water cleaning, the precipitation process was adopted to synthesize a silica powder with the lowest agglomeration and enhance its purity. Characterization was carried out using X-ray Diffraction (XRD), Scanning Electron Microscopy–Energy-Dispersive Emission (SEM-EDS), X-ray Fluorescence (XRF), and Inductively Coupled Plasma–Optical Emission Spectroscopy (ICP-OES). This study highlighted silica characteristics that indicate high recovery by 85% through alkali fusion, HCl leaching, precipitation, and deionized water cleaning.
The Hypostasis of the Archons: Platonic Forms as Angels
Authors: Hunt Marcus William
Published: January 2023

The thesis of this paper is that Platonic Forms are angels. I make this identification by claiming that Platonic Forms have the characteristics of angels, in particular, that Platonic Forms are alive. I offer four arguments for this claim. First, it seems that engaging in self-directed action is a sufficient condition for being alive. The Forms are, as teleological activities, self-directed actions. Second, bodies receive their being from their Forms, and some bodies are essentially alive. Third, in the Good, all the types of goodness, including life, are identical. The Forms are appearances of the Good. Fourth, since the Good imparts as much goodness as it can, the Forms are alive unless there is some bar to their being alive. There are good reasons to think that there is no such bar. I then show that ethical vices do not give body to human form, but give body to other forms—those that are evil angels. Lastly, I provide a survey of the relationships that various religious traditions posit between ethical vice and the demonic.
Acknowledgment to the Reviewers of Safety in 2022
Authors:   Safety Editorial Office
Published: January 2023

High-quality academic publishing is built on rigorous peer review [...]