bluuebunny/crossref_metadata_2025 huggingface dataset:
Pharmacological Approaches in Rheumatoid Arthritis- An In-depth Analysis of Prescribed Medications
Authors: E James , SR Suseem
Published: April 2024

Inflammation, pain, swelling, and stability of the joints are some of the symptoms associated with rheumatoid arthritis (RA). A variety of treatment options are available to manage symptoms and slow the progression of RA, despite the fact that there is no cure. This cross-sectional study, which was conducted in a tertiary care hospital in Kerala, India, aimed to evaluate medication prescribing practices and therapeutic strategies in RA patients. The study included 280 RA patients and data on demographics, medications prescribed, dosage, and mode of administration were collected. The findings revealed that disease-modifying anti-rheumatic drugs (DMARDs) were the cornerstone of RA treatment, with hydroxychloroquine (HCQ), methotrexate (MTX), and sulfasalazine (SAAZ) being the most frequently prescribed DMARDs. Combination DMARD therapy, particularly the triple combination of HCQ + Folitrax + SAAZ, was prevalent among patients. Furthermore, the study highlighted the use of biologic DMARDs, such as rituximab and tofacitinib, albeit at a relatively lower rate due to the outpatient population’s milder disease severity. Supplement therapy, including vitamin D3 and folic acid, was commonly prescribed to address deficiencies and mitigate the side effects of medications like MTX. The prescription patterns also encompassed analgesics, anti-anxiety, and antidepressant medications to manage pain and psychological symptoms associated with RA. Steroids were administered initially to control inflammation, with a focus on minimizing long-term usage. The study underscores the complexity of RA management and the importance of individualized treatment approaches. It highlights the evolving landscape of RA therapeutics, emphasizing the need for clinicians to stay updated on emerging evidence and guidelines. Future research should focus on evaluating the long-term efficacy, safety, and cost-effectiveness of different treatment regimens to optimize patient outcomes in RA management.
An Ecologically Sound RP-HPLC Method for Estimating Citicoline using AQbD with Degradation Studies
Authors: Vineetha R , Krishnan Manikandan
Published: April 2024

Background: Citicoline is widely used for neurological complications. This research work was carried out using reverse-phase high-performance liquid chromatography (RP-HPLC) employing green analytical chemistry principles. Materials and Methods: The method was completely developed with ethanol:water (20:80 v/v) as the mobile phase, 0.1% orthophosphoric acid was used to adjust the pH to 3.5, and an Inertsil ODS 3 (250 x 4.6 mm, 5 μm) column as the stationary phase, the flow rate was set at 1-mL/min. The column temperature was maintained at 35ºC, and an injection volume of 10 μL was used for detection at a wavelength of 250 nm. Results and Discussion: The peak was eluted with isocratic elution with a retention time of 3.996 minutes. The linear concentration range for this method was 10 to 50 μg/mL, and the correlation coefficient R2 was 0.999. The forced degradation studies have shown that 3.5% w/w degraded in acid, 1.35% w/w in alkali, and 0.2% w/w in oxidation. The products formed during degradation were characterized using gas chromatography-mass spectrometry (GC-MS). Conclusion: The International Council for Harmonisation (ICH) guidelines were followed in the development and validation of the method optimized by the use of central composite design, and the method’s greenness was assessed through the use of AGREE, AES, GAPI, and AMGS, among other green assessment tools.
Development and Optimization of Eperisone Hydrochloride Microcapsule
Authors: Sharma Vijay , Singh Charanjeet , Gupta Anil K , . Yashwant
Published: April 2024

The main objective of the work is to develop the microcapsule of eperisone hydrochloride. In the investigation, a 23-factorial design were was employed for the optimization process and to investigate the effect of Eudragit® RS100 concentration in the coating solution (X1), the speed of rotation (X2) and the concentration of plasticizer (PEG 400) (X3) on the release rate of the drug from the microcapsules. The extent of coating (Y1), and the percentage of drug released at 1 (Y2), 6 (Y3) and 12 hours (Y4) were selected as dependent variables. Optimized microcapsules of eperisone hydrochloride follow the zero-order kinetics that a promising controlled release of the highly water soluble drug and was successfully designed for further formulation.
In-vitro, In-vivo Study of Jatropha curcas Leaves Extract, and Preparation of a Nanoemulsion by a Low-energy/Solvent-free Method, In-silico Study of β-Sitosterol in Ulcerative Colitis
Authors: K Gayathiri , V Chitra
Published: April 2024

Introduction: Ulcerative colitis (UC) is characterized by recurring colon inflammation, leading to severe symptoms and decreased quality of life. Jatropha curcas, a traditional remedy for UC, particularly its active component β-sitosterol, is investigated here for its potential therapeutic benefits. Methods: The study evaluated J. curcas leaf extract’s effects on RAW 264.7 cell lines in-vitro, demonstrating a significant reduction in IL-6 production and promising anti-UC properties. In-vivo experiments on BALB/C mice with DSS-induced colitis confirmed dose-dependent reductions in disease severity, colon tissue damage, and pro-inflammatory cytokine levels. Additionally, a solvent-free nanoemulsion of J. curcas leaf extract was developed, exhibiting enhanced stability, encapsulation efficiency, and sustained release of active components, offering a promising drug delivery strategy for UC therapy. This interdisciplinary research contributes valuable insights into the therapeutic potential of J. curcas leaf extract and its nanoemulsion for UC treatment. Molecular docking simulations suggest strong binding affinities between β-sitosterol and inflammatory mediators, shedding light on its anti-inflammatory mechanisms. Pharmacokinetic and toxicity profiling further support the development of J. curcas-based UC therapeutics, laying a solid foundation for future studies and clinical applications.
Network Pharmacology and Molecular Docking Technology-based Strategy to Explore the Potential Mechanism of Diabecon Formulation Botanicals
Authors: Sable Vijay , Ahire Ganesh
Published: April 2024

This study presents network pharmacology and a molecular docking-centered approach to elucidate the possible mechanism of action underlying the therapeutic effects of diabecon, a formulation containing Gymnema sylvestre, Pterocarpus marsupium, and Asphaltum punjabinum botanicals. Through comprehensive bioinformatics analysis, a collection of bioactive compounds present in these botanicals was identified, and their potential targets were forecasted using Swiss Target Prediction and STITCH. Disease-related genes were retrieved from Genecards and OMIM, and common genes between potential targets and disease-related genes were determined. Pathway analysis using the DAVID database revealed significant enrichment in pathways related to metabolic processes, xenobiotic metabolism, and signaling pathways, such as the insulin signaling pathway and pathways in cancer. Network construction using cytoscape highlighted interactions among identified genes, providing insights into the molecular pathways modulated by diabecon. Molecular docking analysis further elucidated the possible connections amongst biologically active compounds and target proteins, with (2S)-7-hydroxyflavanone exhibiting strong binding affinity with DPP-IV enzyme. Overall, this integrated approach offers valuable insights into the potential mechanisms of action of diabecon, contributing to our understanding of its therapeutic effects in the management of diabetes mellitus
Extraction, Isolation and Neuropharmacological Potential of Phyllanthus acidus L.
Authors: Khare Nripen , Tare Harshal , Jain Sachin K
Published: April 2024

Because of their broad availability, low cost, low danger, and few side effects, medicinal herbs are vital in traditional medication all over the world. Traditional therapeutic herb Phyllanthus acidus L. is well-known for its calming possessions on the nervous system. Its roots are known for their activity against bacteria, inflammation, immunity stimulation, and erogenous properties, which contribute to potential health benefits. This study investigates the neuropharmacological effects of P. acidus L. in enhancing memory, targeting cognitive disorders and learning deficits. Analysis of the ethanolic extract’s phytochemistry of P. acidus L. revealed a rich composition of phytoconstituents. UV analysis and thin layer chromatography (TLC) bioassay demonstrated significant acetylcholinesterase (AChE) inhibition by the extract. TLC and high-performance thin-layer chromatography (HPTLC) analyses of the extract indicated distinct and well-separated spots, suggesting the presence of active compounds. Additionally, the extract was assessed for its total phenolic, flavonoid, and ascorbic acid content, revealing antioxidant properties through ex-vivo lipid peroxidation assays. The study concludes that the ethanolic extract of P. acidus L. exhibits memory-enhancing, antidepressant, and neuroprotective effects attributed to its AChE inhibition, modulation of neurotransmitters like dopamine and serotonin, and antioxidant activity. This suggests its potential utility in Alzheimer’s dementia treatment, though further research is necessary to elucidate pharmacology with mechanisms of action and applications
Extraction, Isolation and Neuropharmacological Potential of Peristrophe bicalyculata (R.) Nees
Authors: Khare Nripen , Tare Harshal
Published: April 2024

Because of their widespread availability, low cost, low risk, and lack of side effects, medicinal herbs play a crucial role in traditional medicine all throughout the world. For medicinal purposes, Peristrophe bicalyculata (R.) is being used today. Nees as a nerve system tonic. Plant roots have antibacterial, anti-inflammatory, immunostimulating, and aphrodisiac properties. This plant root may provide health advantages, making it suitable for nutraceutical and functional food compositions. This research examined P. bicalyculata (R.) neuropharmacological effects on memory enhancement to treat cognition-related illnesses and learning and memory disorders. In phytochemical investigation, P. bicalyculata (R.) Nees ethanolic extract has higher phytoconstituents. Spectrophotometric and thin layer chromatography (TLC) plate bioassay detection showed that P. bicalyculata (R.) Nees ethanolic extract inhibits acetylcholinesterase activity. TLC and high-performance thin layer chromatography (HPTLC) were performed on P. bicalyculata (R.) Nees ethanolic extract. TLC and HPTLC spots are well resolved, indicating active ingredients in the extract. Total phenolic, flavonoid, and ascorbic content of P. bicalyculata (R.) Nees ethanolic extract was measured. Ex-vivo tests like lipid peroxidation testing reveal the extract is antioxidant. In conclusion, the ethanolic extract of P. bicalyculata (R.) Nees has memory-enhancing, antidepressant, and neuroprotective properties due to its anticholinesterase potential, effect on neurotransmitters like dopamine and serotonin, and antioxidant profile. More research is needed on its safety, effectiveness, and mechanism of action for therapeutic use.
Formulation Development and Evaluation of Microemulsion Loaded Hydrogel Systems with Plant Bioactives in Combination for Treatment of Psoriasis
Authors: KB Vyas , MA Channawar , JS Dalal , AV Chandewar , PP Jumade , UB Vyas
Published: April 2024

Psoriasis is an autoimmune, long-lasting skin disorder affecting about 1 to 3% of the world’s population. Plant bio-actives like flavonoids, alkaloids, glycosides, terpenoids, phenolic acids, peptides, tannins, etc., are considered as the best alternative over synthetic drugs, especially for the topical treatment of such chronic skin ailments to avoid side effects of such synthetic agents. The present study aims at the formulation and characterization of novel topical carrier systems for the incorporation of plant bioactive molecules from the class of alkaloids and flavonoids so as to enhance the therapeutic efficacy, bypass the side effects of synthetic drugs, and improve drug localization in the diseased skin to achieve site-specific action. This work created oil, surfactant, and co-surfactant formulations of plant bio-actives using oleic acid, polysorbate 80, and propylene glycol. Different batches of microemulsions with surfactant: Cosurfactant composition ranging from 25 to 34.8% were prepared and were embedded in a hydrogel system containing gelling agents like sodium alginate and carbapol 940 to get ease of topical application in the treatment of psoriasis. These developed micro-emulates (microemulsion loaded hydrogels) were evaluated for various parameters like viscosity, spreadability, content uniformity, microscopic examination, globule size, zeta potential, polydispersibility index, centrifugation test, dilution test, dye test, percent transmittance, conductivity test, etc. The developed formulations were pharmaceutically stable and efficient.
Revolutionizing Medicine: Advances in Polymeric Drug Delivery Systems
Authors: Bijwar Rahul , Tare Harshal
Published: April 2024

Polymeric drug delivery systems have emerged as a transformative force in modern medicine, reshaping the landscape of drug delivery and patient care. This review article comprehensively explores the advancements and innovations that have propelled polymeric drug delivery systems to the forefront of medical research and practice. Beginning with a historical perspective, we trace the evolution of drug delivery systems, highlighting the pivotal role played by polymers in this journey. We delve into the diverse array of polymeric drug delivery systems, ranging from nanoparticles and hydrogels to implantable devices and polymer-drug conjugates, elucidating their unique characteristics and applications. A critical focus of this review lies in the criteria governing polymer selection, including biocompatibility, biodegradability, and drug-loading capabilities. We illuminate the remarkable impact of polymeric drug delivery systems across various medical domains, including oncology, central nervous system disorders, cardiovascular diseases, infectious diseases, and chronic conditions. Furthermore, we explore recent breakthroughs, such as smart polymers for responsive drug release and nanotechnology-driven precision medicine, which are revolutionizing patient care. Clinical success stories and FDA-approved polymeric drug delivery systems underscore the tangible benefits these innovations bring to patients. Despite these remarkable achievements, challenges and future directions are also examined, addressing regulatory considerations, scalability issues, and the integration of emerging technologies. We conclude by emphasizing the transformative potential of polymeric drug delivery systems and call for sustained research and development efforts to harness their full capabilities. This review illuminates the dynamic and promising future of polymeric drug delivery systems in revolutionizing medicine and advancing the frontiers of patient-centric care.
Auxiliary Substances for Enhancement of Complexation Efficiency and Dissolution Rate of Drug-Cyclodextrin Complexes
Authors: Patil Priya , Kumbhar Subhash , Ghorpade Vishwajeet
Published: April 2024

Background: Enzymatic starch breakdown yields 1, 4-linked D-glucopyranoside subunits, which are the building blocks of the cyclodextrin (CD) family of macromolecules. β-Cyclodetrins (β-CDs) have the capability to improve the solubility of partially soluble drugs, as well as their permeability across biological membranes and stability. However, factors like limited solubility, high cost of derivatives and their toxicity at high concentrations has directed the researchers toward multicomponent inclusion complexes (MCIC). Introduction: Incorporating auxiliary substances (AS) leads to MCIC formation during complexation. The auxiliary agent interacts at the molecular level with the CDs, enhances the complexation competence of β-CD or its derivatives, and minimizes the amount required for solubilization of poorly soluble drugs. They also enhance stability of drug-CD complex. Due to these advantages, the popularity of MCIC has increased amongst formulation scientists. Conclusion: This review describes various AS that could be used to prepare MCIC to expand solubility and other properties of drugs and minimize cost of related formulation.
Pre-Decommissioning Study Focused on WWER-440 Reactor Unit No . 3 at Novovoronezh NPP Exploring the Radiation Characteristics of the Reactor Vessel and Its Internals
Authors:   JSC “All-Russian Research Institute for Nuclear Power Plants Operation”, Selkin S. S. , Sharov D. A. ,   JSC “All-Russian Research Institute for Nuclear Power Plants Operation”, Plekhanov R. V. ,   JSC “All-Russian Research Institute for Nuclear Power Plants Operation”, Erak D. Y. ,   National Research Centre “Kurchatov Institute”, Kazenov K. B. ,   National Research Centre “Kurchatov Institute”, Kochkin V. N. ,   National Research Centre “Kurchatov Institute”, Poznyrev E. N. ,   National Research Centre “Kurchatov Institute”, Reshetnikov A. A. ,   National Research Centre “Kurchatov Institute”, Timofeev A. M. ,   National Research Centre “Kurchatov Institute”, Mamatov A. P. ,   AO Rosenergoatom corporation, ODIC branch
Published: April 2024

The paper presents computational and experimental studies focused on the radiation characteristics of the reactor vessel and reactor internals performed to estimate the volume and the characteristics of activated intermediate- and high-level waste expected to be generated from the decommissioning of unit No. 3 at the Novovoronezh NPP. Two software products, namely, MCU-6 and Serpent were used in the calculations by the Monte Carlo method. To verify the calculation results these were compared with data on metal samples of the reactor internals and reactor vessel obtained from their laboratory studies.
Chistul de glandă Bartholin – abordări terapeutice actuale şi prezentare de caz
Authors: Burcan Valentin , Durdu Cristiana-Elena , Georgescu Tiberiu Augustin , Bohîlţea Roxana-Elena
Published: April 2024

Bartholin gland cysts account for 2% of all gynecologic visits per year. Although the treatments for Bartholin gland cysts seem apparently simple, recurrent cysts as well as the differential diagnosis between simple cyst, abscess or malignant pathology can complicate the management for this apparent common problem. Bartholin gland disorders, such as cysts and abscesses, can significantly impact a woman’s quality of life, necessitating effective and lasting interventions. Starting from the standard conduct of authors in Bartholin gland cyst, the article aims to review the current therapeutic techniques and to present a case report of an approach based on the excision of the gland.
Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates
Authors: Bogetti Anthony , Zwier Matthew , Chong Lillian
Published: April 2024

An ongoing challenge to chemists is the analysis of pathways and kinetics for chemical reactions in solution–including transient structures between the reactants and products that are difficult to resolve using laboratory experiments. Here, we enabled direct molecular dynamics simulations of a textbook series of chemical reactions on the hundreds of ns to µs timescale using the weighted ensemble (WE) path sampling strategy with hybrid quantum mechanical/molecular mechanical (QM/MM) models. We focused on azide-clock reactions involving addition of azide anion to each of three long-lived trityl cations in an acetonitrile-water solvent mixture. Results reveal a two-step mechanism: (1) diffusional collision of reactants to form an ion-pair intermediate, (2) “activation”, or rearrangement of the intermediate to the product. Our simulations not only yield reaction rates that are within error of experiment, but also rates for individual steps, indicating the activation step as rate-limiting for all three cations. Further, the trend in reaction rates is due to dynamical effects, i.e. differing extents of the azide anion “crawling” along the cation’s phenyl-ring “propellers” during the activation step. Our study demonstrates the power of analyzing pathways and kinetics to gain insights on reaction mechanisms, underscoring the value of including WE and other related path sampling strategies in the modern toolbox for chemists.
Borylation via Iridium catalysed C-H activation: a new concise route to duocarmycin derivatives
Authors: Cominetti Marco , Goddard Zoe , Hood Bethany , Beekman Andrew , O'Connell Maria , Searcey Mark
Published: April 2024

The synthesis of the ethyl ester analogue of the ultapotent antitumour antibiotic seco-duocarmycin SA has been achieved in eleven linear steps from commercially available starting materials. The DSA alkylation subunit can be made in ten linear steps from the same precursor. The route involves CH activation at the equivalent of the C7 position on indole leading to a borylated intermediate 9 that is stable enough for coupling reactions but can be easily converted to the free hydroxyl analogue.
Exploring the Intricacies of Glycerol Hydrodeoxygenation to Propanediol on Cu Catalysts: A Comprehensive Investigation with the Aid of Machine Learning Forcefield
Authors: Gupta Srishti , Rajan Ajin , Fako Edvin , Goncalves Tiago , Mueller Imke , Varghese Jithin John , De Sandip
Published: April 2024

Utilization of biomass to feedstock chemical relies on transforming hydroxyl containing molecules, as the hydroxyl group is found on the backbone of bio-molecules. For example, glycerol can undergo a hydro-deoxygenation reaction to produce propanediol, a valuable chemical precursor. This reaction captures the complexity and challenges of modelling surface-reactivity of flexible organic molecules in heterogenous catalysis, where surface intermediates can have many configurations. High computational costs of Density Functional Theory(DFT) restrict exhaustive exploration of the factorial reaction space, leading to having limited insights of the hydrodeoxygenation mechanism and hindering rational catalyst design. We deploy a Machine-Learned-Force-Field (MLFF) driven approach to elucidate the complex reaction network involved in the hydro-deoxygenation of glycerol on Cu(111). We present the bond cleavage activity ranking order for glycerol, and other intermediates and identify reaction pathways resulting in 1,2-PDO formation while highlighting indications of its higher selectivity over 1,3-PDO. This investigation delivers a comprehensive exploration of the transformation process from glycerol to propanediol, addressing the existing knowledge deficit through an advanced active-learning based MLFF approach. Notably, following a mere four iterations, our trained MLFF model accurately discerns 26 transition-states reconfirmed with DFT with root-mean-squared-error of 0.056 eV (0.74 meV/atom total-energy) embedded within network of seven competitive pathways.
Probing the design rules for densely packed organic triplet media for spin-based quantum devices
Authors: Attwood Max , Li Yingxu , Nevjestic Irena , Diggle Phil , Collauto Alberto , Betala Muskaan , White Andrew J. P. , Oxborrow Mark
Published: April 2024

Spin-based quantum technologies have the advantage of employing chemical media with tuneable properties linked to their molecular structure. A principal objective of this field of research is to enhance photoexcited spin yields and spin relaxation parameters to optimize their controllability. A near-term benefactor of this work would be quantum sensors based on masers, the microwave analogue of the laser. In this study, we synthesize a series of novel charge transfer co-crystals with 1,2,4,5-tetracyanobenzene (TCNB) and chemically modified donor molecules, namely, acetylation of anthracene, and investigate their relevant optical and triplet spin dynamics to elucidate the important design principles for engineering future quantum spin materials. We found the degree and position of acetylation controlled the degree of charge transfer and by extension their optical band gap. Furthermore, we determined that while the magnitude of spin polarisation in the triplet state was generally slightly smaller than the prototypical Anthracene:TCNB, the spin-lattice relaxation and spin coherence times were significantly improved by more than a factor of two. Altogether, we find that the acetylanthracene co-crystals exhibit improved maser potential and that acetylation could be a powerful synthetic tool for the realization of masers with lower pump energy thresholds and quantum materials.
Micron-sized soft chemical reactors synthesized via the aerosol phase
Authors: Zhang Luokun , M. Mehr S. Hessam
Published: April 2024

Recent progress in materials science and complex chemical systems has highlighted the critical role of containers in directing and modulating reactivity. There is interest in innovative modes of confinement encompassing wider length scales and a diversity of container materials. Microcontainers are of special interest for having volume/surface ratios departing significantly from laboratory glassware whilst remaining amenable to automated high throughput production and observation via optical microscopy. Here, we demonstrate the generation of micron-sized calcium alginate droplets via ultrasonic atomization and their use as containers for solid particles and nanomaterials, including magnetite and carbon black. We further show that these microspheres can be used as reactors for in situ synthesis of Prussian blue and quinhydrone, possible due to their permeability towards small molecules. These versatile microreactors can also be used for payload/drug release, triggered via their rapid disassembly in response to calcium binders like EDTA.
More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5-a]pyrimidine Host CSNK2 Inhibitors for Combatting β-Coronavirus Replication
Authors: Ong Han Wee , Yang Xuan , Smith Jeffery , Dickmander Rebekah , Brown Jason , Havener Tammy , Taft-Benz Sharon , Howell Stefanie , Sanders Marcia , Capener Jacob , Couñago Rafael , Chang Edcon , Krämer Andreas , Moorman Nathaniel , Heise Mark , Axtman Alison , Drewry David , Willson Timothy
Published: April 2024

The pyrazolo[1,5-a]pyrimidine scaffold is a promising scaffold to develop potent and selective CSNK2 inhibitors with antiviral activity against β-coronaviruses. Herein, we describe the discovery of a 1,2,4-triazole group to substitute a key amide group for CSNK2 binding present in many potent pyrazolo[1,5-a]pyrimidine inhibitors. Crystallographic evidence demonstrates that the 1,2,4-triazole replaces the amide in forming key hydrogen bonds with Lys68 and a water molecule buried in the ATP-binding pocket. This isosteric replacement improves potency and metabolic stability at a cost of solubility. Optimization for potency, solubility and metabolic stability led to the discovery of the potent and selective CSNK2 inhibitor 53. Despite excellent in vitro metabolic stability, rapid decline in plasma concentration of 53 in vivo was observed and may be attributed to lung accumulation, although in vivo pharmacological effect was not observed. Further optimization of this novel chemotype may validate CSNK2 as an antiviral target in vivo.
High Yielding, Multigram-Scale Synthesis of TBAJ-876 Fragment, 876A-B
Authors: Khairnar Pankaj V. , Barreddi Chiranjeevi , Telang Nakul , Ahmad Saeed , Gupton B. Frank , Klumpp Douglas A. , Nuckols Michel C.
Published: April 2024

TBAJ-876 is an anti-tuberculosis drug shown to have high activity against multi-drug resistant tuberculosis (TB). We report a very efficient synthesis of the TBAJ-876 fragment 876A-B using an aldol condensation strategy starting from 6-bromo-3,4-dihydroquinolin-2(H)-one. The synthesis has been accomplished at multigram scale without the need of chromatography purification steps.
Retrieval Augmented Docking using Hierarchical Navigable Small Worlds
Authors: Hall Brendan , Keiser Michael
Published: April 2024

Make-on-demand chemical libraries have drastically increased the reach of molecular docking, with the enumerated ready-to-dock ZINC library approaching 5 billion molecules. While ever-growing libraries result in better-scoring molecules, the computational resources required to dock all of ZINC make this endeavor infeasible for most. Here, we organize and traverse chemical space with hierarchical navigable small world graphs, a method we term retrieval augmented docking (RAD). RAD recovers most virtual actives despite docking only a fraction of the library. Furthermore, RAD is protein-agnostic, supporting screens against many targets without additional computational overhead. In depth, we assess RAD on published large-scale docking campaigns against D4 and AmpC spanning 99.5 million and 138 million molecules, respectively. RAD recovers 95% of DOCK virtual actives for both targets after evaluating only 10% of the libraries. In breadth, RAD shows widespread applicability against 43 DUDE-Z proteins, evaluating 50.3 million associations. On average, RAD recovers 87% of virtual actives while docking 10% of the library without sacrificing chemical diversity.
Micromolar concentration affinity study on a benchtop NMR spectrometer with secondary 13C labeled hyperpolarized ligands
Authors: Cala Olivier , Bocquelet Charlotte , Gioiosa Chloé , Torres Felix , Cousin Samuel F. , Guibert Sylvie , Ceillier Morgan , Busse Venita , Decker Frank , Kempf James G. , Elliott Stuart J. , Stern Quentin , Bornet Aurélien , Jannin Sami
Published: April 2024

Benchtop NMR is becoming an increasingly important tool, sometimes providing a simple and low-cost alternative to high-field NMR. The Achille’s heel of NMR and even more critically of benchtop NMR is its limited sensitivity. However, when combined with hyperpolarization techniques, the sensitivity boost can provide excellent sensitivity that can even make benchtop NMR compatible with affinity studies for drug discovery. Hyperpolarization by dissolution dynamic nuclear polarization (dDNP) provides a route to enhancing 13C nuclear magnetic resonance (NMR) sensitivity by more than five orders of magnitude for a wide range of small molecules on a benchtop NMR system. We show here how ligands can be secondarily labeled with 13C tags and hyperpolarized with conventional dDNP methods. These hyperpolarized ligands display long nuclear spin-lattice relaxation time constants and can therefore be used to probe interactions with target proteins in conventional dDNP settings. The boost in sensitivity combined with the simplicity of the 13C spectra (one peak per ligand) enables detection on an 80 MHz benchtop NMR spectrometer at micromolar concentrations, which may ultimately provide a way of improving and accelerating the discovery of new drug candidates.
Aluminum: The future of Battery Technology
Authors: Arora Angad
Published: April 2024

Due to the world turning away from fossil fuels and towards renewable energy, electrical energy is becoming increasingly important. Aluminum-ion batteries (AIBs) are promising contenders in the realm of electrochemical energy storage. While lithium-ion batteries (LIBs) have long dominated the market with their high energy density and durability, sustainability concerns stem from the environmental impact of raw material extraction and manufacturing processes, and performance-related drawbacks include limited lifespan, safety hazards like thermal runaway, and challenges in recycling. AIBs stand out for their superior sustainability and theoretical capacity, powered by the usage of trivalent aluminum ions (Al³⁺), due to a higher abundance in Earth’s crust and a well-established recycling infrastructure. Despite the advantages of AIBs in sustainability and theoretical capacity, their widespread commercial use has been hindered by certain electrochemical limitations, such as challenges in achieving competitive energy density and addressing issues related to the efficient cycling of trivalent aluminum ions. This paper delves into the merits of AIBs, exploring their potential to surpass LIBs and serve as the leading battery technology of the future.
Influencia de la microbiota en la asociación entre enfermedad periodontal y diabetes mellitus tipo 2
Authors: González-Rascón Anna Arely , Mejía-León María Esther , Loera Morales Paola Denisse , Doñas Penilla Isaac Alberto , García Arévalo Fernando , Fontes García Zureya
Published: April 2024

El objetivo de esta revisión bibliográfica es analizar la evidencia existente sobre la relación de la microbiota oral con el establecimiento y progresión de enfermedad periodontal y diabetes. La microbiota es un ecosistema de microorganismos que se encuentran en nuestro organismo, donde aproximadamente más de 700 bacterias diferentes se encuentran en la cavidad bucal, y su disbiosis da inicio a características clínicas sumado con otros factores sistémicos y locales. En los últimos años se ha analizado la composición de la microbiota como firma biológica como estados de salud o enfermedad. La enfermedad periodontal se considera de origen multifactorial y su mecanismo etiopatogénico se basa en la disbiosis oral. La relación bidireccional de la periodontitis con pacientes de enfermedades endocrinas como la diabetes mellitus tipo 2 contribuye a perpetuar un estado inflamatorio que por consecuencia ocasiona la pérdida de tejidos periodontales de soporte.
Microfinanzas como alternativa ante la brecha salarial de género
Authors: Ortiz Zarco Ruth , Zarco Eusebio Ortiz , García Hernández Blanca Josefina
Published: April 2024

La presente investigación explora el papel de las microfinanzas como medio para aminorar los efectos de la Brecha Salarial de Género (BSG) en México durante el periodo 2010 – 2021; se entiende por BSG el contraste entre las retribuciones salariales de los hombres y las mujeres, dentro del mercado formal. Para el logro del objetivo, se parte de un análisis del comportamiento de los salarios de hombres y mujeres en el mercado formal en México durante el periodo de estudio; posteriormente, se aplicó una encuesta a 58 mujeres, clientas de instituciones micro financieras en el municipio de Tizayuca, Hidalgo, a fin de explorar el efecto de las microcréditos en su nivel de ingresos, el escrutinio econométrico de los datos obtenidos se realiza mediante la estimación de modelos probabilísticos. El aporte principal es sumar a la evidencia empírica sobre la BSG, considerando el efecto de la implementación de los productos del sector microfinanzas en México.
Estado del arte en financiamiento colectivo de préstamos: del enfoque de riesgo al financiamiento para empresas
Authors: De Jesús González John , García Salgado Oswaldo , Morales Castro Arturo
Published: April 2024

El fondeo colectivo es una vertical de las finanzas tecnológicas que integra distintas aproximaciones de este modelo de negocio, particularmente, el de retorno financiero ha evolucionado conforme al desarrollo de la tecnología digital, no solo promoviendo inclusión financiera y acceso a financiamiento para consumidores y empresas, también ha captado el interés de investigadores y académicos, los cuales han realizado diversos análisis de su dinámica, desde diferentes perspectivas. Como área de estudio está en expansión, denotándose recientemente la disponibilidad de la literatura, la cual fue escasa en años previos. Considerando un conjunto de artículos, en su mayoría de tipo Open Access, este estudio plantea, en primera instancia, realizar un análisis bibliométrico, para posteriormente y con base en la revisión de la literatura, identificar los enfoques bajo los cuales este modelo de negocio se ha estudiado. Los hallazgos muestran que, bajo la perspectiva de los enfoques analizados, este modelo de negocio ha evolucionado hasta integrarse como una vertical importante y actual de las finanzas tecnológicas, evolución que ha permitido identificar una proporción de los factores mediante los cuales un proyecto o solicitud de préstamo puede llegar a ser exitoso o no exitoso.
AGROECOLOGIA E CIÊNCIAS NA DOCÊNCIA COMPARTILHADA: MEMÓRIAS NA LECAMPO DA UFPR LITORAL
Authors: Melzer Ehrick Eduardo Martins , Dahmer Gilson Walmor , Ferreira Júlio César David
Published: April 2024

Este artigo apresenta a análise de duas práticas pedagógicas desenvolvidas em duas turmas distintas do curso de Licenciatura em Educação do Campo – Ciências da Natureza (LECAMPO) da Universidade Federal do Paraná, Setor Litoral (UFPR LITORAL). A abordagem metodológica da análise foi a revisão bibliográfica sobre Docência Compartilhada, a partir de trabalhos acadêmicos, organizando-os sob uma tipologia que serviu de base para um olhar sobre as memórias docentes e documentos produzidos nas duas experiências e organizados pelos pesquisadores. O que podemos depreender do estudo destas duas situações é que houve pontos positivos na abordagem por Docência Compartilhada, porém, também foram encontrados alguns obstáculos em relação a operacionalização das propostas como a burocracia institucional. O que conclui-se é que a docência compartilhada é uma proposta interessante para desenvolvimento de abordagens complexas na formação de professores dentro da lógica de área do conhecimento.
JOGOS COMO RECURSO DIDÁTICO PARA O ENSINO DE MATEMÁTICA: UMA REVISÃO DE LITERATURA NOS ANAIS DO SIPEM
Authors: Soares Luan Felipe Mendes , Araújo Gabriela de Lima , Barbosa Mauro Guterres , Melo Rayane de Jesus Santos
Published: April 2024

Esta pesquisa objetiva compreender as contribuições do uso de jogos como recurso didático para o ensino da matemática. Para isso, foi realizada uma revisão de literatura das produções científicas publicadas nos Anais do Seminário Internacional de Pesquisa em Educação Matemática (SIPEM), que trazem os jogos como recurso didático que podem aprimorar o processo de aprendizagem dos alunos da Educação Básica e desmitificar a ideia de que a Matemática é uma ciência de complexa compreensão. Foi possível reconhecer que, por meio de jogos como recurso didático para o ensino de matemática, os alunos conhecem, revisam e aprofundam os objetos de conhecimento estudados, provocando o desenvolvimento destes em autonomia, criticidade, criatividade, responsabilidade e espírito cooperativo.
ВИКОРИСТАННЯ ІГРОВИХ ВПРАВ У ПРОЦЕСІ ВИКЛАДАННЯ ІНОЗЕМНИХ МОВ СТУДЕНТАМ ПЕРШОГО (БАКАЛАВРСЬКОГО) РІВНЯ
Authors: Прус Н. О. , Бочарникова Т. Ф.
Published: April 2024

Стаття присвячена обґрунтуванню необхідності використання ігрових вправ під час викладання іноземних мов студентам першого (бакалаврського) рівня. Сучасні вимоги до підготовки кваліфікованого спеціаліста потребують від нього бути активним учасником процесу комунікації та мати необхідні комунікативні спроможності у сферах професійного та ситуативного іншомовного спілкування. Саме тому викладання іноземної мови вимагає розвивати й удосконалювати навички й уміння усного та писемного мовлення. Щоб процес викладання та навчання проходив цікавіше та продуктивніше, а студенті завжди мали бажання та мотивацію до навчання, викладачеві потрібно урізноманітнювати форми й види навчання. З’ясовано, що викладання мови зазнало глибоких трансформаційних змін і вплинуло на розвиток ігрового компонента, який із появою комунікативної методології посів особливе місце. Встановлено два основні чинники, що привели до таких змін: пошук фактичного використання мови, наближення до реальності; навчання через ефективну діяльність (студент повинен почувати себе невимушено та легко). Надано класифікацію ігрової діяльності за Жаном П’єром Кюка й Ізабеллю Грюк, яка складається із 4 типів: лінгвістичні ігри (мовленнєві види діяльності, що дозволяють студентам користуватися правилами мови, знаходити відповідні структури та вміти долати граматичні труднощі тощо); творчі ігри (спрямовані на розвиток мовного потенціалу студентів, заохочують винахідливість, розвивають усне мовлення); культурні ігри (використовують культурні знання учнів, мають міжкультурний характер); ігри на основі театру (симуляція, що створюється для використовування набутих знань студентів). Запропоновано приклади ігор, які можна використовувати як в аудиторії, так і під час дистанційних занять. Зроблено висновок, що ігрові форми роботи створюють невимушену атмосферу, де викладач і студенти можуть насолоджуватися моментами навчання та взаємодії, що стає мотиваційним чинником, здатним пробудити внутрішній інтерес до вивчення іноземних мов.
ВИКОРИСТАННЯ ШТУЧНОГО ІНТЕЛЕКТУ У ПРОЦЕСІ ФОРМУВАННЯ КОМПЕТЕНТНОСТЕЙ ОСВІТНЬОГО ЛІДЕРСТВА МАЙБУТНІХ ВІЙСЬКОВОСЛУЖБОВЦІВ НАЦІОНАЛЬНОЇ ГВАРДІЇ УКРАЇНИ
Authors: Горбатюк А. А.
Published: April 2024

У статті автор розкрив потенціал використання штучного інтелекту під час формування компетентностей освітнього лідерства майбутніх військовослужбовців Національної гвардії України. Наукова розвідка здійснена з опорою на системний, праксеологічний методологічні підходи, принципи відкритості та неперервності професійної освіти. Відзнакою статті є орієнтування на розуміння освітнього лідерства в системі професійної підготовки військовослужбовців Національної гвардії України для здійснення різних форм взаємодії для ефективної комунікації між гвардійцями для досягнення цілей: навчальних та інформаційних, виховних і переконувальних, розвивальних і спонукальних. У змісті статті виокремлено переваги, виклики та способи їх вирішення в реаліях українського сьогодення. У статті розкрито групи компетентностей освітнього лідерства з урахуванням стандартизованих програмних вимог до змісту програм фахової підготовки майбутніх військовослужбовців Національної гвардії України. Автором зосереджено увагу на можливостях використання нейронної мережі GPT для генерації й обробки текстів професійної та соціально значущої тематики, перекладу, підготовки сценаріїв професійно спрямованих дозвіллєвих і виховних заходів, перекладу, проведення тренувальних занять з розвитку комунікативних технік майбутніх гвардійців. Зазначено, що в умовах провадженого воєнного стану, коли розширено коло повноважень і функціональних обов’язків офіцерів Національної гвардії України, пріоритетного значення набувають питання приватності та професійної етики, а в контексті забезпечення якості професійної освіти – суворе дотримання норм академічної доброчесності під час використання потенціалу штучного інтелекту у процесі фахової підготовки майбутніх військовослужбовців Національної гвардії України.
ДІЄВІСТЬ ПРОФОРІЄНТАЦІЙНОЇ РОБОТИ ЯК ЧИННИК ПРОФЕСІЙНОГО САМОВИЗНАЧЕННЯ ОСОБИСТОСТІ
Authors: Петриченко Л. О.
Published: April 2024

У статті актуалізовано проблему підвищення ефективності сприяння професійному самовизначенню особистості, зокрема й у процесі профорієнтаційної роботи. Аналіз результатів сучасних досліджень, представлених у науковій літературі та публікаціях із проблеми, дозволив виокремити такі її аспекти, як: стан і напрями розвитку професійної орієнтації; професійна орієнтація в закладах загальної середньої освіти; професійна адаптація в системі профорієнтаційної роботи; теорія та практика професійного самовизначення. Названо узагальнені проблеми, які відчувають сучасні абітурієнти у процесі власного професійного самовизначення. За результатами аналізу висновків науковців визначено й охарактеризовано рівні профорієнтації: громадський і особистісний. У змісті наукової публікації представлено аналіз наукової теорії та сучасної практики профорієнтаційної роботи як чинника професійного самовизначення на рівні формування реальних та ідеальних особистісної та професійної «Я-концепції». Сформульовано узагальнене визначення поняття «профорієнтація». Виокремлено низку проблем професійного вибору здобувачами освіти та рівні профорієнтації. Представлено окремі історичні факти, що ілюструють розвиток профорієнтаційної роботи в Україні, та запропоновано систему профорієнтації молоді. Професійне самовизначення схарактеризовано як складову частину процесу саморозвитку. Проілюстровано процес професійного самовизначення особистості з виокремленням суб’єктів, засобів, новоутворень, проміжних і кінцевих результатів. Сформульовано перспективи подальших досліджень і практичних дій щодо формування системного супроводу процесу самовизначення особистості.
ГРА ЯК ПЕДАГОГІЧНИЙ ФЕНОМЕН КУЛЬТУРИ
Authors: Гринь Л. О.
Published: April 2024

Стаття присвячена вивченню гри як педагогічного феномена культури. Аналізуються важливі аспекти гри у контексті освіти та виховання, а також її вплив на розвиток особистості. Акцентується увага на неможливості визначення одного поняття «гри» у зв’язку зі складностями розуміння природи цього явища: різні наукові дисципліни досліджують поняття «гра» у контексті свого науково дискурсу та завдань, які вони ставлять перед собою. Охарактеризований феномен гри та висвітлені її особливості як педагогічного засобу навчання. У статті наводяться приклади різноманітних видів і форм гри, використовуваних в педагогічній практиці. Автором розглянута проблема використання гри як засобу розважального характеру, який може сприйматися поверхнево з одного боку, а з іншого – вирішувати конкретні професійні завдання навчання. Зроблений аналіз педагогічного феномену гри, який висвітлений у теоретичних роботах вітчизняних та сучасних науковців. Представлена видова класифікація ігор запропонована А. В. Семеновою та розглянуто трактування поняття – «ігрове навчання». Обґрунтовано важливість переосмислення сучасних можливостей гри, як інноваційного засобу навчання: технологізація, гейміфікація. Розглянута проблема визначення критерієві оцінки впливу ігор у рамкам вікової диференціації на прикладі дослідження канадсько-американського психолога та психіатра Еріка Берна, який розглядає гру дорослих як неусвідомлену частину людського буття. Охарактеризована різниця між усвідомленим використанням гри як засобу у навчальному процесі (гейміфікація) та перебуванням людини у ігровому стані у буденному житті (гра як буття). Автором акцентується увага на важливості дослідження педагогом переваг онлайн-ігор (онлайн- навчання), поєднання онлайн та офлайн можливостей та аналізу впливу технологізації на освітній простір.