bluuebunny/crossref_metadata_2025 huggingface dataset:
ASSESSMENT OF MYCOBACTERIUM TUBERCULOSIS DRUG-RESISTANCE PATTERNS IN A PUBLIC HOSPITAL OF LIMA, PERU DURING 2022
Authors:   Hospital María Auxiliadora, Lima, Perú., Mosqueira Sánchez Jorge R. , Paredes Moreno María A. , Layseca Ortiz Julio C. , Mogrovejo Olivera Nancy V. , Oyarce Calderón Alvaro ,   Universidad Científica del Sur, Facultad de Ciencias de la Salud, Carrera de Medicina Humana, Lima, Perú.,   Universidad Ricardo Palma, Facultad de Medicina Humana, Carrera de Medicina Humana, Lima, Perú
Published: September 2023

Background. Tuberculosis is a public health problem considered to be the world's leading cause of death from an infectious disease among adults. Diagnosis is often challenging and is based on clinical, epidemiological, radiological, bacteriological, histological and biochemical findings. Timely diagnosis, identification of the susceptibility profile and follow-up compliance is important to enable more effective treatment and avoid severe forms of the disease. Aim. Describe the resistance patterns of Mycobacterium tuberculosis identified in the period of the year 2022 at Hospital María Auxiliadora. Material and Methods. This is an observational, cross-sectional study of patients diagnosed with tuberculosis throughout the year 2022 in the Tuberculosis Center of Excellence (TB COE), division of the respiratory medicine department at the Hospital Maria Auxiliadora, Lima, Peru. Data was collected from the medical records which was then included for the statistical analysis. The clinical and demographic characteristics were described by absolute frequencies and percentages. Chi-square test and Fisher's exact test were used to evaluate the association between the sensitivity profile of tuberculosis and the independent variables. A p-value < 0.05 was considered as statistically significant. Results. A total of 261 medical records were included in the present study. The most frequent age group was 17-59 years old, the majority were male (62.1%) and 15.7% were relapses, as established on national technical standard. Of the total, 89.7% were sensitive to first line drugs; 6.1% of the patients were multidrug-resistant (MDR), and 0.8% presented extensively drug-resistance (XDR); likewise, 0.8% and 2.7% presented resistance for rifampicin only and resistance for isoniazid only respectively. HIV infection was found at 14.2%. The most common form of tuberculosis was pulmonary (49%) followed by pleural tuberculosis (21.8%). Conclusion. Tuberculosis is a worldwide condition whose drug-resistance patterns continue evolving. However, in our hospital, a southern Peru reference Center, most TB patients are still sensitive to first line drugs. Only a small amount of MDR and XDR patients were found. Moreover, the most common clinical presentation was pulmonary followed by pleural tuberculosis.
Qualidade de vida no trabalho de servidores públicos de uma instituição federal de ensino no contexto da COVID-19
Authors: Silva Edinamar Aparecida Santos da , Leão Ana Lúcia de Melo , Braga Vinicius Sobreira , Alves Angela Gilda , Sousa Sara Oliveira , Paula Cácia Régia de , Dias Danilo Rocha , Barbosa Maria Alves
Published: September 2023

Objetivo: Analisar a percepção da Qualidade de Vida no Trabalho de docentes e técnicos administrativos em educação (TAE) de uma instituição federal de ensino da região central do estado de Goiás, no contexto da pandemia da COVID-19.  Métodos: Estudo seccional descritivo, aninhado a uma coorte dinâmica. Realizado em julho de 2021, com 668 servidores, utilizou o instrumento Total Quality of Work Life. Os dados foram analisados por estatística descritiva. Resultados: A qualidade de vida no trabalho foi satisfatória, com escore médio 59,84 na autoavaliação e 62,46 na classificação geral.  Houve tendência: neutro/insatisfatório na esfera Biológico/Fisiológico (54,59); muito satisfatório na Psicológico/Comportamental (70,71); neutro nas esferas Econômico/Político (59,47), Sociológico/Relacional (62,94) e Ambiental/Organizacional (65,27). Existem pequenas diferenças entre as percepções individuais em comparação com o grupo participante. Conclusão: Os escores da qualidade de vida no trabalho variaram de acordo com a categoria profissional e esfera avaliada. Os maiores escores estão concentrados nos aspectos psicológicos/comportamentais, com pequenas diferenças entre docentes e TAE. O método rigoroso para coletar/analisar os dados e o tamanho da amostra, foram potências do estudo. A realização em uma única localidade, reduz a possibilidade de generalização dos resultados para outras áreas.
A Geospatial Approach for the Assessment of Erosion and Accretion caused by Krishna River in the Bapatla and Krishna Districts of Andhra Pradesh State, India
Authors: Arshid Hussain Malik , Randhi Uma Devi
Published: September 2023

Rivers are the dynamic bodies of water, so they change form and size over time in many different ways. The phenomena of riverbank erosion and accretion have a significant impact on the communities that are located in the neighbouring area and they also increase the likelihood of making the agriculturally productive land vulnerable to become barren and unusable. The current study is focused on the analysis of erosion and accretion caused by Krishna River, flowing through the two coastal districts of Andhra Pradesh, Bapatla and Krishna. The satellite imagery acquired from USGS website (https://earthexplorer.usgs.gov) was utilised throughout the course of the research to cover a range of time intervals from 1990 to 2020. For the time period from 1990 to 2000, the erosion and accretion were 2249 ha and 1397 ha respectively. Between the years 2000 and 2010, there was a total of 688 ha of erosion and 1888 ha of accretion. During the period from 2010 to 2020, the area lost to erosion was a total of 2341 ha, while 1743 ha was gained. The findings make it abundantly clear that there has been a significant alteration in the flow pattern of the Krishna River which has led to the loss of a large portion of agricultural land as a result of erosion as well as the congestion of river as a result of accretion. The findings of the research will alert local authorities to develop efficient action plans and strategies to combat erosion and accretion in both the regions.
Parametric Study on Stone Column for improving Seismic Response of Foundation
Authors: Kumar Mandeep , Muley Pradeep , Syed N.M. , Kumar Rakesh
Published: September 2023

Nowadays, due to higher rate of construction activities, useful and effective lands are harder to find for construction purposes. So, the lands which are problematic are now used for construction purposes. The techniques used for improving these problematic lands are called ground improvement techniques. Among all the ground improvement techniques, stone columns are most effective and economical to improve the shear strength and bearing capacity of soil and thus, to reduce the settlement phenomenon. The main objective of the present study is to determine the total displacement of the soil foundation. For this purpose, parametric analysis was carried out to study the effect of two parameters namely stone column diameter and stone column spacing on the total displacement values. Finite element analysis was used to evaluate the displacement of soil strata reinforced with stone column using PlAXIS-2D software. The analysis was carried out for static load applied from top and Bhuj earthquake prescribed as dynamic loading. From present study, it was found that by decreasing the column spacing at a constant diameter of 1m, the maximum total displacement reduction was 36.73% and by increasing the column diameter at constant column spacing of 2m, the maximum total displacement reduction was 39.75%. Thus, it was concluded that by decreasing the column spacing at constant diameter and by increasing the column diameter at constant spacing respectively, there is a tremendous decrease in total displacement of the soil foundation which increases the load bearing capacity of the soils.
Raconte-moi une histoire : La rencontre entre mythologie égyptienne et les neurosciences de l'éducation au service des jeunes placés en institution
Authors: Mottier Olivier
Published: September 2023

L’objectif central de ce travail est d’oser la multidisciplinarité entre sciences sociales et neuroscience afin de mieux cibler l’intervention auprès des jeunes ayant vécus des traumatismes. Le faire avec une pédagogie centrée essentiellement sur le « cadre » n’est pas efficient et nécessite le développement d’approches humanistes centrées sur la personne comme le propose Carl Rogers : empathie, regard positif inconditionnel et congruence. Sur cette base, ce travail propose de développer un outil d’accompagnement de jeunes figés dans leur traumatisme, « Raconte-moi une histoire ! », sort l’enfant du secret avec douceur et en l’installant dans une position méta. Il a aussi pour ambition d’éclairer l’enfant ou l’adolescent sur les conséquences cérébrales du traumatisme tout en ouvrant une fenêtre sur les formidables capacités de résilience du cerveau à guérir et à s’adapter. L’outil permet l’entraînement du cerveau pour développer les capacités empathiques nécessaires à la socialisation. Il est construit en trois volets : Apprendre – Transmettre – Appliquer.
Les enjeux de l’éco-anxiété et de la résilience sur la santé mentale
Authors: Terrapon Brasil Paula
Published: September 2023

Depuis de nombreuses années, les changements climatiques ont bouleversé de multiples aspects dans nos sociétés, dont des préoccupations sérieuses impactant la santé mentale des individus. Notre recherche a été menée dans le but d’étoffer les données suisses quant à l’impact de l’éco-anxiété sur les différentes générations ainsi qu’au travers des genres, puis, le rôle que la résilience peut jouer sur l’éco-anxiété. 244 participant-e-s ont donc complètement répondu à un questionnaire en ligne comprenant 5 échelles, dont l’échelle d’anxiété climatique, d’anxiété, de stress perçu, des stratégies de coping et de résilience. Ils-elles ont également répondu à quelques questions d’ordre socio-démographiques. De ce fait le niveau d’éco-anxiété, ainsi que celui des autres échelles, pouvaient être mesurés en fonction de l’âge et du genre notamment. Nos résultats démontrent que le niveau d’éco-anxiété n’est significativement pas plus élevé chez les jeunes âgés de 18 à 25 ans que chez les adultes âgés de 26 à 65 ans et que chez les personnes âgées de plus de 65 ans. De plus, le niveau d’éco-anxiété n’est significativement pas plus élevé chez les femmes que chez les hommes. Cependant, nous avons pu observer qu’il existait une relation négative significative entre le niveau de résilience et le niveau d’éco-anxiété chez les participant-e-s, peu importe l’âge et le genre. En conclusion, notre étude révèle que la résilience joue un rôle significatif dans l’anxiété climatique, ce qui est important de considérer puisque celle-ci peut présenter une piste auprès des individus se décrivant comme éco-anxieux.
L'anorexie mentale
Authors: Andrey Aricia , Schild Emilie
Published: September 2023

L'anorexie mentale
Substances psychoactives : consom
Authors: Oxenham Joyce , Suergiu Giulia
Published: September 2023

Substances psychoactives : consomation, abus et dépendance
Trouble dépressif caractérisé
Authors: Achermann Asia , Vella Serena
Published: September 2023

Trouble dépressif caractérisé
Maladie d'Alzheimer : notre mode de vie comme facteur protecteur
Authors: Delaloye Julia , Montavon Elsa
Published: September 2023

Maladie d'Alzheimer : notre mode de vie comme facteur protecteur
De Natura Dementiae et Artis
Authors: Macario Stefano , Bagutti Gilda , Schnell Léa
Published: September 2023

De Natura Dementiae et Artis
Comment les cerveaux humains encodent-ils leurs propres processus d'apprentissage et de mémorisation et comment la topologie du réseau social élargi d'une personne présente-t-elle des schémas neuronaux similaires à ceux de ses ami-e-s et communautés ?
Authors: Sauteur Tania
Published: September 2023

Le présent Cortica Journal Club permet d’explorer les fondements sous-jacents de l’apprentissage et de la mémoire, éclairant comment ces processus se reflètent et interagissent avec la topologie des réseaux sociaux élargis. En effet, les cerveaux humains évaluent instinctivement la position des individus au sein de leur réseau social. Les similitudes dans les réponses cérébrales sont corrélées à la force des liens d’amitié, tandis que la compréhension de la structure globale du réseau reflète l'assimilation de topologies à la fois sociales et cognitives. A l’avenir, la combinaison de méthodes expérimentales et informatiques pourrait permettre d'explorer l'évolution des réseaux neuronaux en parallèle de la capacité de comprendre des groupes étendus, afin d’éclairer leurs rôles divers et leurs effets collectifs. L'identification des réseaux neuronaux partagés, agissant comme des guides pour la compréhension des structures tant sociales que non sociales, pourrait grandement enrichir notre compréhension de la cognition collective et de l'évolution culturelle
Direct deposition of complex polycrystalline colloidal monolayers on solid substrates from the evaporation of hanging drops
Authors: Vialetto Jacopo , Gaichies Théophile , Rudiuk Sergii , Morel Mathieu , Baigl Damien
Published: September 2023

Microfabrication strategies designed to produce ordered arrangements of colloidal particles on solid supports are of great interest in materials science and technology due to their wide range of applications, from plasmonic and biomimetic surfaces to tags for anti-counterfeiting and goods identification. Existing methods allow excellent control over particle organization yet share a degree of complexity hampering their facile implementation. Here we present a simple methodology for creating ordered particle arrays on solid substrates only requiring the deposition on the target substrate of a colloidal suspension drop and flipping it upside-down for particle sedimentation, self-organization at air/water interface and evaporation-driven deposition. Particle adsorption at the air/water interface, here enabled by the addition of small amount of cationic surfactants, is critical to ensure two-dimensional confinement of repulsive particles and their self-assembly into extended ordered arrays prior to complete solvent evaporation and particle transfer to the substrate. We demonstrate the versatility of the method by the creation of arrays of various kinds of particles (silica, polystyrene) with diameters in the range 300 nm – 5 µm on different target substrates (polystyrene, polydimethylsiloxane, glass) as well as the generation of a variety of patterns. The size and morphology of the deposit, from single-crystals to multi-crystalline patches, can be controlled by the curvature of the drop and the total number of particles, while more complex colloidal structures, like colloidal crystal “alloys” and “irises” can be achieved by successive depositions, co-crystallization or double flipping.
Unfolding Potential of Click Chemistry in Bioconjugation: A Review
Authors: P Fathima Shadin
Published: September 2023

The application of click chemistry, specifically Copper-Catalyzed Azide-Alkyne Cycloaddition (CuAAC) and Strain-Promoted Azide-Alkyne Cycloaddition (SPAAC), in bioconjugation has shown tremendous promise in various biomedical fields. This comprehensive review aims to dissect and explore the significant potential of these click chemistry techniques in bioconjugation. We begin by discussing the fundamental principles and advantages of CuAAC and SPAAC in bioconjugation, emphasizing their unique kinetics, biocompatibility, and selectivity. The paper then navigates the landscape of current research, identifying emerging trends and proposing prospective paths for the application of click chemistry in bioconjugation. We focus on the broad applicability of these techniques in diagnostics, imaging, and therapeutic strategies, including the construction of antibody-drug conjugates, the creation of prodrugs, and the design of targeted drug delivery systems. The review concludes by projecting an optimistic future for click chemistry in bioconjugation, indicating its potential to revolutionize personalized medicine, tissue engineering, and even branches of environmental science and sustainability. We weave our analysis with the latest scholarly research, providing substantial backing to our findings and potential directions for future exploration.
Total Synthesis of Aleutianamine
Authors: Yu Hao , Sercel Zachary , Rezgui Samir , Farhi Jonathan , Virgil Scott , Stoltz Brian
Published: September 2023

ABSTRACT: Aleutianamine is a recently isolated pyrroloiminoquinone natural product that displays potent and selective biological activity toward human pancreatic cancer cells with an IC50 = 25 nM against PANC-1, making it a potential candi-date for therapeutic development. We report a synthetic approach to aleutianamine wherein the unique [3.3.1] ring system and tertiary sulfide of this alkaloid were constructed via a novel palladium-catalyzed dearomative thiophene functionalization. Other highlights of the synthesis include a palladium-catalyzed decarboxylative pinacol-type rearrangement of an allylic car-bonate to install a ketone and a late-stage oxidative amination. This concise and convergent strategy will enable access to analogues of aleutianamine and further investigation of the biological activity of this unique natural product.
Highly Enantioselective 6π Photoelectrocyclizations Engineered by Hydrogen-Bonding
Authors: Swords Wesley , Lee Hanna , Park Yerin , Llamas Franco , Skubi Kazimer , Park Jiyong , Baik Mu-Hyun , Yoon Tehshik
Published: September 2023

Excited-state photoreactions play a pivotal role in organic chemistry. Electrocyclization reactions, in particular, are valued both for their ability to produce structurally complex molecules and their central role in elucidating fundamental mechanistic principles of photochemistry. However, stereochemical control remains challenging to achieve by means of asymmetric catalysis. We present herein the highly enantioselective 6π photoelectrocyclization catalyzed by a chiral Ir(III) photosensitizer. This transformation was successfully realized by engineering a strong hydrogen-bonding interaction between a pyrazole moiety on the catalyst and a basic imidazolyl ketone on the substrate. To shed light on the origin of stereoinduction, we conducted a comprehensive investigation combining experimental and computational mechanistic studies. Results from density functional theory (DFT) calculations underscore the crucial role played by the prochirality and the torquoselectivity in the electrocyclization process, as well as the steric demand in the subsequent [1,4]-H shift step. Our findings not only offer valuable guidance for developing chiral photocatalysts but also serve as a significant reference for achieving high levels of enantioselectivity in the 6π photoelectrocyclization reaction.
SERS Spectral Bands of L-Cysteine, Cysteamine and Homocysteine fitted by Tsallis q-Gaussian functions
Authors: Sparavigna Amelia Carolina
Published: September 2023

Tsallis q-Gaussian functions are probability distributions possessing a shape which can be stretched from a Lorentzian to a Gaussian profile, according to the q-index parameter of their generalized exponentials. As we have previously shown, the q-Gaussian functions can be successfully applied to the deconvolution of Raman bands. Here we consider them for being used in the analyses of the Surface Enhanced Raman Scattering (SERS) spectral bands. The case studies here considered are the SERS spectra published by Sherman et al., in 2020, of L-Cysteine, Cysteamine and Homocysteine. Sherman and coworkers prepared these metabolites in silver colloids with sodium citrate.
Planar Cationic Imine Radical Iodide Charge Transfer Complexes: Key Intermediates for Iodine-(co)catalyzed Homogenous Asymmetric Hydrogenation of N-Arylimines
Authors: Gu Liuqun
Published: September 2023

The mechanism of why both reactivity and enantioselectivity remarkably improves by adding an iodide and an acid in Ir-catalyzed asymmetric hydrogenation of N-arylimines is a decades’ mystery. And the excellent efficiency of iodine as a sole soft Lewis acid catalyst in the transfer hydrogenation of N-arylimines is also unclear at the molecular level. Via a systematic analysis of experimental data in reported small molecular iodine imine complexes and iodine-poly(Schiff base)s complexes, as well as iodine catalysis involved N-arylimines, planar cationic imine radical iodide charge transfer complexes were proposed as more reactive intermediates, in comparison with the twisted N-arylimines. Via the active species, a hydride transfer that occurs first in the outer-sphere mechanism was demonstrated to be more probable. The new understanding is insightful for the rational design of iodine catalysis and iodine additive for asymmetric catalysis.
Implementation of SPME and Rapid GC-MS as a Screening Approach for Forensic Fire Debris Applications
Authors: Capistran Briana
Published: September 2023

Analysis of ignitable liquids in fire debris samples can be a time-consuming process, from extraction of volatile compounds to instrumental analysis. Rapid gas chromatography-mass spectrometry (GC-MS) is a screening technique that can be utilized prior to confirmatory GC-MS analysis to provide an informative screening approach and reduce the need to further analyze negative samples. Though rapid GC-MS is fast (less than two minutes), extraction techniques such as passive headspace extraction remain a bottleneck for decreasing overall workflow times. In this work, solid phase microextraction (SPME) was implemented with rapid GC-MS for ignitable liquid analysis for a faster, more sensitive screening approach compared to extraction with passive headspace. Using optimized inlet conditions, limits of detection as low as 27 ng/mL per compound were achieved. Gasoline and diesel fuel were extracted and analyzed, and major compounds in each liquid were identified in the resulting chromatograms. Extracted ion profiles (EIPs) and deconvolution methods were useful for additional compound identifications. Lastly, the SPME-rapid GC-MS workflow was extended to the analysis of gasoline and diesel fuel in mock burn samples using carpet and wood substrates. From SPME sample extraction to rapid GC-MS instrumental analysis and data processing, the total workflow for a single sample was reduced to under 20 min. These results indicate that SPME is a suitable injection technique for rapid GC-MS to provide a fast and sensitive screening approach for fire debris applications.
Deep interactome learning for de novo drug design
Authors: Atz Kenneth , Cotos Muñoz Leandro , Isert Clemens , Håkansson Maria , Focht Dorota , Nippa David F. , Hilleke Mattis , Iff Michael , Ledergerber Jann , Schiebroek Carl C. G. , Hiss Jan A. , Merk Daniel , Schneider Petra , Kuhn Bernd , Grether Uwe , Schneider Gisbert
Published: September 2023

De novo drug design aims to generate molecules from scratch that possess specific chemical and pharmacological properties. We present a computational approach utilizing interactome-based deep learning for ligand- and structure-based generation of drug-like molecules. This method capitalizes on the unique strengths of both graph neural networks and chemical language models, offering an alternative to the need for application-specific reinforcement, transfer, or few-shot learning. It allows for the construction of compound libraries tailored to possess specific bioactivity, synthesizability, and structural novelty. In order to proactively evaluate the deep interactome learning framework for structure-based drug design, potential new ligands targeting the binding site of the human peroxisome proliferator-activated receptor (PPAR) subtype gamma were generated. The top-ranking designs were chemically synthesized and biophysically and biochemically characterized. Potent PPAR partial agonists were identified, demonstrating favorable activity and the desired selectivity profiles for both nuclear receptors and off-target interactions. Crystal structure determination of the ligand-receptor complex confirmed the anticipated binding mode. This successful outcome positively advocates interactome-based de novo design for application in bioorganic and medicinal chemistry, enabling the creation of innovative bioactive molecules.
Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors
Authors: Wittlinger Florian , Ogboo Blessing C. , Shevchenko Ekaterina , Damghani Tahereh , Pham Calvin D. , Schaeffner Ilse K. , Oligny Brandon T , Chitnis Surbhi P. , Beyett Tyler S. , Rasch Alexander , Buckley Brian , Urul Daniel A. , Shaurova Tatiana , May Earl W. , Schaefer Erik M. , Eck Michael J. , Hershberger Pamela A. , Poso Antti , Laufer Stefan A. , Heppner David E.
Published: September 2023

Bivalent molecules consisting of groups connected through bridging linkers often exhibit strong target binding and unique biological effects. However, developing bivalent inhibitors with the desired activity is challenging due to the dual motif architecture of these molecules and the variability that can be introduced through differing linker structures and geometries. We report a set of alternatively linked bivalent EGFR inhibitors that simultaneously occupy the ATP substrate and allosteric pockets. Crystal structures show that initial and redesigned linkers bridging a trisubstituted imidazole ATP-site inhibitor and dibenzodiazepinone allosteric-site inhibitor proved successful in spanning these sites. The re-engineered linker yielded a compound that exhibited significantly higher potency (~60 pM) against the drug-resistant EGFR L858R/T790M and L858R/T790M/C797S, which was superadditive as compared with the parent molecules. The enhanced potency is attributed to factors stemming from the linker connection to the allosteric-site group and informs strategies to engineer linkers in bivalent agent design.
Inhibition of Aurora-A/N-Myc protein–protein interaction using peptidomimetics: Understanding the role of peptide cyclization
Authors: Dawber Robert , Gimenez Diana , Batchelor Matthew , Miles Jennifer , Wright Megan , Bayliss Richard , Andrew Wilson
Published: September 2023

Using N-Myc61-89 as a starting template we showcase the systematic use of truncation and maleimide constraining to develop peptidomimetic inhibitors of the N-Myc/Aurora-A protein–protein interaction (PPI); a potential anticancer drug discovery target. The most promising of these – N-Myc61-89-E80C/E84C-mal – a relatively small ligand efficient peptide, is shown to favour a more Aurora-A compliant binding ensemble in comparison to the linear wild-type sequence as observed through fluorescence anisotropy competition assays, circular dichroism (CD) and nuclear magnetic resonance (NMR) experiments. Further in silico investigation of this peptide in its Aurora-A bound state, by molecular dynamics (MD) simulations, imply (i) the bound conformation is more stable as a consequence of the constraint, which likely suppresses dissociation and (ii) the constraint may make further stabilizing interactions with the Aurora-A surface. Taken together this work unveils the first orthosteric N-Myc/Aurora-A inhibitor and provides useful insights on the biophysical properties and thus design of constrained peptides, an attractive therapeutic modality.
Molecular Gas Phase Conformational Ensembles
Authors: Das Susanta , Merz, Jr. Kenneth M.
Published: September 2023

Accurately determining the global minima of a molecular structure is important in diverse scientific fields, including drug design, materials science, and chemical synthesis. Conformational search engines serve as valuable tools for exploring the extensive conformational space of molecules and identifying energetically favorable conformations. In this study, we present a comprehensive comparison of Auto3D, CREST, Balloon, and RDKit, which are freely available conformational search engines, to evaluate their effectiveness in locating the global minima. These engines employ distinct methodologies, including machine learning (ML) potential-based, semiempirical, and force field (FF) based approaches. Through rigorous analyses and employing novel approaches for validation, including the utilization of a unique physical property known as collisional cross section (CCS), which characterizes the molecular shape, size, and charge, we thoroughly assess the capabilities of these engines in generating conformation ensembles that effectively capture the global minima. To accomplish this, we created the gas-phase conformation library (GPCL) which currently consists of the full ensembles of 20 small molecules, which can be used by the community to validate any conformational search engine. Further members of the GPCL can be readily created for any molecule of interest using our standard workflow used to compute CCS values expanding the ability of the GPCL in validation exercises. These innovative validation techniques enhance our understanding of the conformational landscape and provide valuable insights into the performance of conformation generation engines. Our findings shed light on the strengths and limitations of each search engine, enabling informed decisions for their utilization in various scientific fields, where accurate molecular structure determination is crucial for understanding biological activity and designing targeted interventions. By facilitating the identification of reliable conformations, this study significantly contributes to enhancing the efficiency and accuracy of molecular structure determination, with a particular focus on metabolite structure elucidation. The findings of this research also provide valuable insights for developing effective workflows in predicting the structures of unknown compounds with high precision.
Single-Atom Ligation of Four Different Alcohols at One Silicon Center: Methodology Development and Proof of Concept
Authors: Wang Chao , Xu Xin , Zhang Xinyu , Amin Pathan , Lin Haifeng , Wang Youliang
Published: September 2023

Click chemistry continues to impact the chemistry and biology community. Currently, the CuAAC chemistry could only ligate one azide and one alkyne fragment and the state of art SuFEx and PFEx chemistry could only ligate two or three amine and alcohol fragments. Herein, we realized the single-atom ligation of four different alcohol fragments at one silicon center using triphenylchlorosilane as the ligation hub in an iterative, controllable, and programmable fashion. To fulfill the mission, we have established a new silicon-phenyl exchange reaction with alcohols and a broad spectrum of alcohols could be ligated using various types of phenylchlorosilanes as the ligation hubs to generate mixed-dialkoxysilanes, trialkoxysilanes, and tetraalkoxysilanes. Ultimately, four different biologically relevant alcohols, i.e. borneol, menthol, diacetone-d-glacatose, and metronidazole, were successfully ligated to one Si(IV) center as mixed-tetraalkoxysilane, highlighting the application potential for functional molecule engineering and discovery.
Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning
Authors: Moriarty Alexander , Kobayashi Takeshi , Salvalaglio Matteo , Angeli Panagiota , Striolo Alberto , McRobbie Ian
Published: September 2023

This paper presents a novel approach to predicting critical micelle concentrations (CMCs) using graph neural networks (GNNs) augmented with Gaussian processes (GPs). The proposed model uses learned latent space representations of molecules to predict CMCs and estimate uncertainties. The performance of the model on a dataset containing nonionic, cationic, anionic and zwitterionic molecules is compared against a linear model that works with extended-connectivity fingerprints (ECFPs). The GNN-based model performs slightly better than the linear ECFP model, when there is enough well-balanced training data, and achieves predictive accuracy that is comparable to published models that were evaluated on a smaller range of surfactant chemistries. We illustrate the applicability domain of our model using a molecular cartogram to visualize the latent space, which helps identify molecules for which predictions are likely to be erroneous. In addition to accurately predicting CMCs for some surfactant classes, the proposed approach can provide valuable insights into the molecular properties that influence CMCs.
Metal Organic Frameworks for the selective and efficient capture of formaldehyde
Authors: Sadovnik Nicolas , Lyu Pengbo , Nouar Farid , Muschi Mégane , Qin Menghao , Maurin Guillaume , Serre Christian , Daturi Marco
Published: September 2023

Addressing the challenge of purifying poor-quality indoor air while respecting the principles of sustainable development requires innovative, advanced sustainable materials. Coupling state-of-the-art spectroscopic techniques with theoreti-cal calculations, we revealed an advantageous mild chemisorption synergistic mechanism for trapping the most harmful indoor pollutant (i.e. formaldehyde) in a reversible way, without significant energy penalties for regeneration. Based on these data we have designed a facile green and scalable synthesis protocol, and shaped a porous water stable Al pyra-zole dicarboxylate metal-organic framework able to perform as a highly efficient reusable filter. This MOF, denoted Al-3.5-PDA or MOF-303, shows unprecedented selectivity and storage capacity for formaldehyde, in conditions repre-sentative of severe use in housing or vehicle cockpits (variable VOC mixtures and concentrations, humidity, tempera-ture), without any accidental release. Moreover, it can be easily regenerated by a domestic protocol guarantying reuse of the filter for a number of cycles representing at least 10 years of continuous use.
Machine Learning-Augmented Docking. 1. CYP inhibition prediction
Authors: Weiser Benjamin , Genzling Jérôme , Burai Patrascu Mihai , Rostaing Ophélie , Moitessier Nicolas
Published: September 2023

significant portion of the oxidative metabolism carried out by the human body is accomplished by six cytochrome P450 (CYP) enzymes. The binding of small molecules to these enzymes affects drug activity and half-life. Additionally, the inhibition or induction of a CYP isoform by a drug can lead to drug-drug interactions, which in turn can lead to toxicity. To predict CYP inhibition, a variety of computational methods have been used, with docking methods being less accurate than machine learning (ML) methods. However, the latter methods are sensitive to training data and show reduced accuracy on test sets outside of the chemical space represented in the training set. In contrast, docking methods do not have this generalization issue and allow for visual analysis. We hypothesize that combining ML methods with docking can improve CYP inhibition predictions. To test this hypothesis, we pair our in-house docking program FITTED with several ML techniques to investigate the accuracy and transferability of this hybrid methodology, which we term ML-augmented docking. We find that ML-augmented docking can significantly improve the accuracy of docking software while consistently surpassing the performance of ligand-only models. Additionally, we show that ML-augmented docking is more generalizable than machine learning models trained on ligand-only data. The open-source code created for this project can be found at https://github.com/MoitessierLab/ML-augmented-docking-CYP-inhibition
Electron beam assisted zinc nanocrystal growth from ZnO nanorod
Authors: Ghosh Moumita , Seibt Michael
Published: September 2023

Here, we investigate room temperature in-situ zinc nanocrystal growth from single crystalline [001] ZnO nanorods by high resolution transmission electron microscopy (HRTEM) and put forward a possible mechanism of the nanocrystal formation. A time dependent exposure of ZnO nanorods under electron beam shows formation of crystalline zinc layers and successive deterioration of wurtzite crystallinity in the nanorods. It is interpreted that shrinking size of ZnO reduces zinc and oxygen vacancy formation energy at the ZnO surfaces which may favor Schottky defect generation by simultaneous creation of zinc and oxygen vacancies during electron and ZnO atom interaction. This degrades ZnO nanorod crystallinity followed by zinc nanocrystal formation.
Medicalisation of Ayahuasca as a Depression Treatment
Authors: Gomel Cordeiro Elena
Published: September 2023

This paper examines the possible consequences of medicalising the psychedelic Ayahuasca to be used as a treatment for depression. Through a science and technology studies (STS) understanding of the social construction of scientific facts, I consider how traditional indigenous uses of Ayahuasca are translated into Western medicine. Two special points of attention are: (1) the cultural reductivism entailed in the standardisation of the active substance of Ayahuasca (DMT), understood through Martin’s (2000) analysis of neuroreductivism in Western medicine, and (2) the issue of biopiracy, wherein biological resources are appropriated without fair compensation for indigenous communities. In conclusion, I suggest that the dangers of medicalising ayahuasca boil down to an unjustified hierarchy of scientific knowledge over indigenous knowledge systems, which might lead to serious consequences also for the effectiveness of the proposed treatment.
Keywords: Medicalization, Ayahuasca, Neuroreductivism, Biopiracy
A Study on Career Planning Towards Daily Fresh Fruits India Pvt Ltd., to Namakkal
Authors:   Associate Professor, MBA Department, Sengunthar Engineering College (Autonomous) Kosavampalayam,  Tiruchengode, Namakkal Dt., Tamil Nadu, India, . Jaikumar , S Surendhiran ,   Master of Business Administration Student, Sengunthar Engineering College (Autonomous) Kosavampalayam,  Tiruchengode, Namakkal Dt., Tamil Nadu, India
Published: September 2023

Career planning is an ongoing process through which an individual sets career goals and identifies the means to achieve them. The process by which individuals plan their life's work is referred to as career planning. "Career planning Is a process of systematically matching career goals and individual capabilities with opportunities for their fulfillment." Self-assessment is necessary to understand one's capabilities and drawbacks. The various career options should be explored in detail to find a fit between one's abilities and the opportunities provided by a career option. It involves continuous learning and improvement to build and growth in the chosen career path.
INFLUENCE OF SOCIODEMOGRAPHIC FACTORS ON SEDENTARY BEHAVIOR IN ADOLESCENTS
Authors: Souza Giulia , Rocha João Pedro , Rocha Maria , Rocha João Gustavo , de Oliveira Fernanda , Freitas Ronilson , Popoff Daniela , Rocha Josiane
Published: September 2023

Sedentary behavior, intestinal constipation, and eating habits were examined concerning sociodemographic factors. A cross-sectional and analytical study was conducted with adolescents from municipal public schools in Montes Claros-MG, Brazil, through questionnaires investigating sociodemographic factors, pediatric gastrointestinal symptoms (Questionnaire Roma III), and eating habits (VIGITEL). Data were treated in the Statistical Package for Social Science program (version 22.0) through descriptive analysis of variables and the chi-square test. Of the 880 participants, the majority were female (51.93%) and aged between 13 and 19 (60.11%). A percentage of 16.7% exceeded 5 hours of sedentary behavior per day, and 15% were constipated. When comparing Sedentary Behavior with the sociodemographic profile, adolescent boys were more sedentary (p = .02), as were older adolescents (p = .01). In conclusion, there was a low prevalence of Sedentary Behavior, and the associations referred to sociodemographic factors. However, considering the studied population and the damage caused by sedentary behavior to the health of adolescents, these results are important to help in tracking this disorder.
INVESTIGAÇÃO CIENTÍFICA EM SAÚDE APRESENTADA NO 1º CONGRESSO BRASILEIRO DE MEDICINA
Authors: Rocha Josiane
Published: September 2023

Com a exceção do terceiro artigo, neste volume e número do PsychTech & Health Journal são publicados alguns dos resultados de pesquisas científicas que foram submetidos ao 1º Congresso Brasileiro de Medicina, organizado pela UNIFIPMoc Afya e a Santa Casa Montes Claros. Este evento técnico-científico caracteriza-se por ser um evento destinado a médicos, acadêmicos e profissionais da área de saúde que buscaram, nele, atualização profissional. A proposta foi apresentar temáticas multiprofissionais da área da saúde, em um ambiente inovador, voltado para a troca de experiências e a promoção de conhecimento por meio de palestras, debates, discussões e apresentações cientificas.
Studies on solubility enhancement of telmisartan by adsorption method
Authors: Sharad Kamble , Sunita Shinde
Published: September 2023

In this study precipitated form of Telmisartan was prepared by using Solvent evaporation technique and Spray drying technique. For this used adsorbents like Sylysia, Neusilin, and diluents like Lactose Monohydrate and Avicel. All these prepared batches were screened by performing Drug content, saturation solubility and dissolution study of the prepared batches. From this obtained optimized batch further characterized by using the dissolution test, Differential Scanning Calorimetry (DSC), X-Ray powder Diffractometer (XRD), and USP Dissolution test apparatus.
Adsorption and characterization of anisaldehyde as corrosion inhibitor for aluminium corrosion in hydrochloric acidic environment
Authors: Musa Husaini , Bishir Usman , Muhammad Bashir Ibrahim
Published: September 2023

The inhibitive, thermodynamic and adsorptive properties of anisaldehyde for the aluminium corrosion in 1.4 M HCl solution has been investigated using weight loss method and characterized by Scanning Electron Microscopy (SEM) and Fourier Transform Infrared Spectroscopy (FT-IR) analysis. The aldehyde was found to be good inhibitor for aluminium corrosion in HCl. As the temperature increases, the inhibition efficiency of the inhibitor decreases, but increases with increasing inhibitor concentration. The activation energy was 25.28 kJ mol-1 for the empty acid solution, which increased to 35.34 kJ mol-1 in addition to the 0.1 M inhibitor. The evaluated enthalpy of adsorption (ΔHads ) gave positive values which indicating that the heat of adsorption process on the surface of the aluminum is endothermic. Negative values of the entropy adsorption (ΔSads) indicate that the complex implemented in the rate-determining step is an association, not a dissociation. Evaluated values of free energy of adsorption (ΔGads) were all negative, implying spontaneity of the process and were around and less than -20 kJ/mol, indicative of physisorption of the adsorption process. The adsorption was found to obey Langmuir, Temkin, Frumkin, Freundlich and El-Awady isotherms.
Production of modified carboxymethyl cellulose from sawdust and wheat straw
Authors: Oscar M. Kazembe , Mutadza I.
Published: September 2023

Mines in Zimbabwe are facing a challenge in acquiring modified carboxymethyl cellulose with enhanced depressive properties in flotation pulps because at the moment it is not being produced in the country and this triggered the research on the production of the in demand flotation depressant from wheat straw and sawdust. This involved the extraction of cellulose from wheat straw and sawdust and then modification of the cellulose to carboxymethyl cellulose. A 31.04 % yield of cellulose was successfully extracted from wheat straw and 49.28% from sawdust through alkali treatment process. The cellulose was then converted to Carboxymethyl Cellulose (CMC) by mercerization with various sodium hydroxide (NaOH) concentrations and subsequently etherified with monochloroacetic acid. The CMC yield of cellulose samples from wheat straw and sawdust were 76.80% and 76.40% respectively. The absolute degree of substitution (DSabs) of CMC was found to increase with increasing concentrations of NaOH up to 30% (w/v) of NaOH and decreased at higher NaOH concentration. The molecular weight was determined using intrinsic viscosity and was found to have the same trend as DSabs. Higher DSabs provide a stronger inter-molecular interaction between carboxymethyl and hydroxyl groups which result in higher mechanical properties.
Snorkelling and breath-hold diving fatalities in Australian waters, 2014 to 2018
Authors:   Australasian Diving Safety Foundation, Canterbury, Victoria, Australia, Lippmann John ,   Department of Public Health and Preventive Medicine, Monash University, Victoria, Australia,   Royal Life Saving Society Australia, Sydney, Australia
Published: September 2023

Introduction: This study investigated snorkelling and breath-hold diving deaths in Australia from 2014–2018 and compared these to those from 2001–2013 to identify ongoing problems and assess the effectiveness of countermeasures. Methods: Media reports and the National Coronial Information System were searched to identify snorkelling/breath-hold diving deaths for 2014−2018, inclusive. Data were extracted from witness and police reports, medical histories, and autopsies. An Excel® database was created and a chain of events analysis conducted. Comparisons were made with the earlier report. Results: Ninety-one fatalities (78 males, 13 females, median age 48 years [range 16−80]) were identified with one third likely doing some breath-hold diving. Fifty-two of 77 with known body mass index were overweight or obese. Approximately two thirds were inexperienced snorkellers and 64 were alone. Fifty-one were tourists. Planning shortcomings, such as solo diving and diving in adverse conditions, as well as pre-existing health conditions and inexperience predisposed to many incidents. Primary drowning was the likely disabling condition in 39% of cases with drowning recorded as the cause of death (COD) in two thirds. Cardiac events were the likely disabling conditions in 31% although recorded as the COD in 21% of cases. Conclusions: Increasing age, obesity and associated cardiac disease have become increasingly prevalent in snorkelling deaths and there is a need for improved health surveillance and risk management. Closer supervision of inexperienced snorkellers is indicated. Apnoeic hypoxia from extended breath-holding and poor supervision remain a problem. The increased risk of harvesting seafood in areas frequented by large marine predators needs to be appreciated and managed appropriately