jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Murali Krishna Kumar Muthyala | Sruthi Sri Bothsa | Sangeetha Guruvelli | Sony Priya Kurati | Patrick Francis Kimariyo
Source: Indian Journal of Chemistry (article, 2025-08-25)
Field: Chemistry — Organic Chemistry

Design Design, Synthesis and Evaluation of Antitubercular activity of 4-oxo-butanamido benzoate derivatives &nbsp;In light of the inevitable emergence of resistance, designing small molecule-based new drug candidates through structure modulation of the reported drugs has garnered considerable attention. In present study, we have synthesised and characterized 4-oxo-butanamido benzoate derivatives as anti-TB agents through molecular hybridization. A total of 15 target compounds were synthesized.&nbsp;Among all the tested compounds, three compounds (SA1a, SA1b and SA2a) were shown potent anti-TB activity with an MIC = 1.56 µg/ml against M. tuberculosis&nbsp;H37Rv. Further evaluation included the testing for antibacterial and antifungal activities to assess selectivity, revealed&nbsp;neither&nbsp;antibacteial activity nor&nbsp;antifungal activity.&nbsp;Docking studies were conducted to assess binding interactions of the synthesised compounds with the five key enzymes involved in the mycolic acid biosynthesis. Docking results revealed InhA as the potential enzyme target for these compounds. In present&nbsp;study, compounds&nbsp;SA1a, SA1b and SA2a showed highest binding affinity of below -10.0 KCal/mol. The overall conclusion highlighted the activity potency followed para-&nbsp;≥ meta-&nbsp;&gt; ortho-&nbsp;derivatives, with para derivatives exhibited higher&nbsp;activity even in docking studies. Combinatorial chemistry ; Chemistry ; Pharmacology ; Medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of heterocyclic compounds
Authors: M. Bakhtiar Azim | M.S. Jawad | Ahsiur Rahman Nirjhar
Source: Research Square (preprint, 2025-10-29)
Field: Materials Science — Materials Chemistry

Systematic Optimization and Predictive Modeling of CVD-Grown Monolayer WS₂ for Opto-Nanoelectronics Applications Monolayer ; Raman spectroscopy ; Chemical vapor deposition ; X-ray photoelectron spectroscopy ; Tungsten disulfide ; Tungsten ; Microscopy ; Process optimization 2D Materials and Applications ; Graphene research and applications ; Chalcogenide Semiconductor Thin Films
Authors: G. Buela Priyanka | Shaik Harun Rasheed | Rajala Srikala | K. Venkata Swathi Krishna | Y. Prapurna Chandra | G. Rajeswari | P. Venu Gopalaiah | Kommu Pradeep
Source: Asian Journal of Chemistry (article, 2025-12-31)
Field: Chemistry — Organic Chemistry

Design, Synthesis, in silico Analysis and Pharmacological Evaluation of Coumarin Derived Mercaptotriazole Derivatives as MCL-1 Inhibitors Design and synthesis of new series of 4-amino-5-mercapto-4H-1,2,4-triazoles connected to coumarin ring and assessed for cytotoxity and the study of docking studies was done against MDA-MB-231 cell lines. Using substituted diols, a series of new coumarin linked 4-amino-5-mercapto-4H-1,2,4-triazoles derivatives were synthesized from substituted diols. Moreover, the elucidation of the newly synthesized mercaptotriazole derivatives was achieved by spectral data. An MTT assay was employed to evaluate the antineoplastic activity against triple-negative breast cancer (TNBC) and the synthesized compounds demonstrated promising, potent, and innovative inhibitory effects, highlighting their potential for the development of new anticancer therapies. Compounds 8h, 8d, 8e, 8b, 8i, 8j and 8a exhibit high binding energies with target receptor MCL-1 enzyme of the MDA-MB231 cells, where remaining compounds exhibit good binding interactions with target protein. In silico Docking studies verified the uncompetitive inhibition of MCL-1 enzyme. Coumarin ; In silico ; Docking (animal) ; Enzyme ; MTT assay ; MCF-7 ; Cytotoxicity ; Ligand binding assay ; Binding site Click Chemistry and Applications ; Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles
Authors: Noval Herfindo | Pirun Mikled | Neni Frimayanti | Thanyada Rungrotmongkol | Warinthorn Chavasiri
Source: Scientific Reports (article, 2025-07-02)
Field: Chemistry — Organic Chemistry

Chiral pyrimidinyl-piperazine carboxamide derivatives as potent yeast α-glucosidase inhibitors α-Glucosidase is an important target in treating type 2 diabetes, and thus, the inhibition of this enzyme could delay sugar digestion and avoid postprandial hyperglycemia. Previous studies revealed that some pyrimidine and piperazine derivatives showed good affinity towards α-glucosidase. In continuing efforts toward the development of α-glucosidase inhibitor, a series of pyrimidinyl-piperazine carboxamide 6-22 containing chiral center have been synthesized. The inhibition activity was evaluated against α-glucosidase from Saccharomyces cerevisiae. All tested compounds exhibit excellent inhibition effects compared to acarbose (IC<sub>50</sub> = 817.38 µM). Compounds bearing S-configurations at the chiral center displayed up to 5-fold more active than R-configurations. Among them, compounds 7c, 17c, 21c, and 22c were the top four compounds with IC<sub>50</sub> values in a range of 0.4-1.5 µM. A kinetic study revealed that competitive inhibition as their mechanism of action. The results of the computational study indicated that hydrophobic interactions were the key factor in this activity. Moreover, molecular dynamics simulation showed that the 21c/α-glucosidase complex provided more stability by maintaining a consistent binding pose. MM-GBSA analysis revealed that the binding energy of 21c was approximately 11 kcal/mol lower than its counterpart, confirming the superiority of the S-configuration. The cytotoxicity test indicated that the top four compounds were not toxic to normal cells at the given IC<sub>50</sub> value. Hence, these compounds are promising candidate as α-glucosidase inhibitors. Piperazine ; Carboxamide ; Yeast ; Chemistry ; Pharmacology ; Biochemistry ; Medicine Carbohydrate Chemistry and Synthesis ; Synthesis and biological activity ; Protein Structure and Dynamics
Authors: Ruslan Kalibek | Daria Sopyryaeva
Source: Technobius physics. (article, 2025-12-23)
Field: Materials Science — Materials Chemistry

Nonlinear conductivity in SrTiO₃-based oxide heterostructures under strong electric fields This study explores the origin of nonlinear conductivity in epitaxial oxide heterostructures subjected to strong electric fields. We investigate vertical transport in Pt/SrTiO₃/Nb:SrTiO₃ and Pt/La₀.₇Sr₀.₃MnO₃/SrTiO₃/Nb:SrTiO₃ stacks with SrTiO₃ barrier thicknesses of 5, 10, and 20 nanometres. Heterostructures were grown by pulsed laser deposition and characterized structurally by X-ray diffraction, atomic force microscopy and cross-sectional transmission electron microscopy. Current–voltage measurements were performed over a wide voltage and temperature range, followed by model-based analysis to distinguish between Ohmic, space-charge-limited and trap-assisted conduction. Post-mortem electron microscopy was used to assess structural changes after strong-field stressing. All devices show a clear crossover from nearly linear conduction at low bias to a nonlinear regime at higher fields, with the threshold field increasing from about 110 kilovolts per centimetre for 5 nanometres to about 320 kilovolts per centimetre for 20 nanometres. Double-layer structures with La₀.₇Sr₀.₃MnO₃ exhibit systematically lower threshold fields (for example, about 140 kilovolts per centimetre for 10 nanometres) and stronger Poole–Frenkel-like response, indicating an enhanced role of interface-related trap states. Quantitative analysis of transformed current–voltage plots yields effective space-charge exponents between 1.6 and 2.1 and Poole–Frenkel slopes corresponding to activation energies of 50–120 millielectronvolts that decrease with increasing field. Electron microscopy confirms that the oxide remains structurally intact throughout the nonlinear regime and shows noticeable interface roughening only close to breakdown. These results demonstrate that nonlinear conduction in SrTiO₃-based heterostructures is governed by a field-induced crossover from bulk-limited, trap-assisted transport to increasingly interface-influenced conduction, and they define thickness and field windows where strong nonlinearity can be exploited without triggering irreversible structural damage. Heterojunction ; Electric field ; Transmission electron microscopy ; Thermal conduction ; Conductivity ; Electrical resistivity and conductivity ; Nonlinear system ; Electron ; Oxide Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Chemical and Physical Properties of Materials
Authors: Saychuk Olexander | Olena Borovyk | Vadym Borovyk | Андрій Захаров | Mykola Kapustianskyi
Source: Technology audit and production reserves (article, 2025-10-30)
Field: Materials Science — Materials Chemistry

Formation and properties of NbC-reinforced layers obtained by electroslag surfacing in a small-diameter current-fed crystallizer The object of research is the process of forming NbC-reinforced composite layers by electroslag surfacing (ESS) in a small-diameter current-fed crystallizer (CFC). The problem being solved is the stable introduction of finely dispersed NbC into a small-diameter slag bath without dissolution and agglomeration, achieving uniform reinforcement, low porosity and high wear resistance. The research is aimed at experimentally determining the microstructure, phase composition, hardness, porosity, and abrasive wear resistance of layers formed under controlled ESS conditions using powder wire containing 35 wt.% NbC, and justifying the technological feasibility of the process in small-diameter CFC. The process was implemented in two-section CFC Ø 65–85 mm under the following conditions: I = 1.1 kA; U = 22 V; feed rate Vsupply = 2.0 m · min⁻¹; melting duration 45 s; Tbath = 1600–1700°C. Morphology and chemical homogeneity were determined by optical microscopy and SEM-EDS; phase composition – by X-ray diffraction; hardness – by Vickers HV10; abrasive wear resistance – according to ASTM G99. Layers of 2.0 ± 0.2 mm without macro-cracks and slag inclusions were obtained, with a uniform distribution of NbC (≈ 2–5 μm) throughout the thickness. The average hardness is 1020 ± 30 HV10 (≈ ×3 compared to steel 20), the linear wear rate is reduced by 3.4 times, porosity is ≤ 0.8 vol.% while maintaining high adhesive strength. It has been confirmed that the controlled feeding of non-current-carrying powder wire into the most heated zone of the bath ensures reproducible transfer of the refractory phase and prevents its dissolution and coarsening. The agreed microstructural features correlate with an increase in hardness and a decrease in wear, confirming the cause-and-effect relationship “structure → properties”. The proposed technology can be implemented on existing ESS installations without re-equipment and is recommended for the restoration of parts operating under conditions of abrasive wear, with the potential for scaling up by regulating modes and controlling slag composition. Abrasive ; Dissolution ; Porosity ; Optical microscope ; Homogeneity (statistics) ; Vickers hardness test ; Microstructure ; Composite number Metal Alloys Wear and Properties ; Engineering and Environmental Studies ; Advanced materials and composites
Authors: Lorenz P. Bichler | Thomas Koch | Nina Krempl | Archodoulaki Vasiliki-Maria
Source: Journal of Material Cycles and Waste Management (article, 2025-12-29)
Field: Materials Science — Polymers and Plastics

One step closer to circularity: recycling post-consumer PE-HD into shampoo bottles Due to their dominance in the extrusion blow-moulded plastic packaging, post-consumer PE-HD bottles pose a promising material stream for increasing current recycling rates. Several studies already considered the circularity potential of PE-HD post-industrial milk bottles as well as material from multicoloured post-consumer waste streams and highlighted the addition of virgin resins to enhance the properties of these materials. However, little is known about the baseline performance of current, multicoloured post-consumer PE-HD (rPE-HD) and its suitability for blow-moulding. Consequently, a cold-washed batch of rPE-HD from the Austrian source separated waste collection system was obtained, granulated and extrusion blow-moulded at industrial scale. The corresponding flakes, regranulate pellets and produced bottles were investigated to gain insights on the recycling feedstock and impacts of melt processing on material performance. The collected samples underwent comprehensive laboratory-scale analysis including flake composition via infrared spectroscopy, thermal analysis via DSC and TGA, rheological shear and extension experiments, energy dispersive x-ray (EDX) scans of cryo-fractured tensile specimens, regular tensile tests as well as bottle drop- and strain hardening behaviour assessments. The obtained results demonstrated that extrusion blow-moulding grade rPE-HD can be successfully converted into recycled bottles, yet remains an underutilised feedstock for mechanical recycling. Despite containing ~ 4 wt% of PP contamination, the extrusion blow-moulded rPE-HD bottles exhibit high ductility in the side wall regions (> 1000%) and drop resistance from a height of 0.8 m. However, to realise the “100% rPE-HD bottle” at scale, the cooperation of all value cycle participants is much-needed. Extrusion ; Raw material ; Ultimate tensile strength ; Rheology ; Pellets ; Coffee grounds ; Plastic bottle ; Ductility (Earth science) Polymer crystallization and properties ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Mengdi Chen | Chao Zhang | Zhaoyang Ding | Minrui Li | Botao Wu | E Wu | Bingwen Hu
Source: ChemRxiv (preprint, 2025-07-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Ultranarrow Surface Plasmon Resonances: Multiwave-length Analytical Ultracentrifugation Assisted Fractionation of Gold Nanorods Slight non-uniformity in nanoparticles size or shape can lead to deviations in the observed properties from predictions based on ideal monodisperse nanoparticles. For reducing nanoparticle polydispersity, post-synthesis treatment serves as a com-plementary approach to synthesis optimization, yet it is often overlooked. Centrifugation is theoretically a versatile method for fractionating all types of polydisperse nanoparticles. However, due to the challenges of precisely controlling fractionation in the centrifugal field and the complex interactions between nanoparticles and ligands, centrifugation is largely confined to a washing step following nanoparticle synthesis. In this work, we utilize our custom-built multiwavelength analytical ultracen-trifugation (MWL-AUC), which can simultaneously capture sedimentation profiles and in-situ UV-vis spectra of gold nano-rods, to investigate their sedimentation behavior in a centrifugal field. Our findings indicate that the bilayer model of cetyltrimethylammonium bromide (CTAB) requires modification. The gold nanorods should be considered as being envel-oped by a significantly thick outer layer of CTAB, while only a small amount of free CTAB remains in the aqueous solvent. Gold nanorods at the sedimentation boundary possess a significantly thinner repulsive layer than those concentrated at the bottom of the centrifuge tube. Consequently, the increased polydispersity in the repulsive layer counteracts the fractionation effect along the centrifugal field, ultimately leading to a “fractionation saturation”. To achieve effective fractionation, sufficient equilibrium time for ligand self-assembly on the outer layer of gold nanorods should be allowed between each centrifugation round. Our work not only demonstrates the feasibility of producing highly monodisperse gold nanorods, but also provides a new avenue to reassess the surfactant layer structure of other sterically stabilized nanoparticles, ultimately enabling the production of monodisperse functional nanoparticles across a wide range of types. Nanorod ; Dispersity ; Nanoparticle ; Materials science ; Colloidal gold ; Nanotechnology ; Chemical engineering ; Chemistry ; Polymer chemistry Gold and Silver Nanoparticles Synthesis and Applications
Authors: A. K. M. Nazrul Islam | Md. Nizam Uddin | Asib Ridwan | Asif Karim Neon | Md. Fozle Rab
Source: Preprints.org (preprint, 2025-12-03)
Field: Materials Science — Materials Chemistry

Engineered Nanoparticles (ENPs) in Aquatic Environments and Soil-Plant Ecosystems: Transformation, Toxicity, and Environmental Challenges The ever-increasing use of diverse types of engineered nanoparticles (ENPs) in industries, medicine, and consumer products has resulted in their uncontrolled release into aquatic environments and soil-plant systems. ENPs may transform and release toxic by-products upon release, raising concerns about their environmental behavior and potential risks. However, accurately measuring the concentrations of ENP in these ecosystems remains challenging. Recent studies have highlighted the toxic effects of ENPs on various organisms, but assessing the risk in aquatic and soil-plant systems consists of a critical issue in nanoecotoxicology. ENPs interact with various environmental materials like organic matter, soil, sludge, and other pollutants. These interactions of ENPs can form complex assemblies, which may alter the toxicity and environmental fate. This study examines the interactions of ENPs in aquatic and soil-plant environments, focusing on their transformation, toxicity, and ecological impact. Identification of the knowledge gaps related to the ENP interaction and outlining the directions for future consideration for a better understanding of the environmental risks have been explained in this study. Additionally, the research addresses the challenges of evaluating nanotoxicity and highlights the need for improved environmental regulations and assessment techniques for engineered nanomaterials. Nanotoxicology ; Microplastics ; Aquatic ecosystem ; Environmental risk assessment ; Identification (biology) ; Aquatic environment ; Organic chemicals Nanoparticles: synthesis and applications ; Biological Research and Disease Studies ; Heavy metals in environment
Authors: Susilowati Susilowati | Galang Ananda Putra | Hafizh Miftahin Ni’am | Silvana Dwi Nurherdiana
Source: Jurnal Kimia Riset (article, 2025-12-12)
Field: Materials Science — Biomaterials

Impact of Plasticizer Type and Volume on the Properties of Bio-Plastics from Avocado Seed Starch with Chitosan Filler The starch content in avocado seeds is quite high, which is 79.45% with an amylose content of 29.55% and amylopectin of 49.9%. Avocado seeds contain polyphenols, flavonoids, triterpenoids, quinones, saponins, tannins, monoterpenoids and sesquiterpenoids. The high starch content in avocado seeds allows avocado seeds to be one of the alternative starch sources. The starch content in avocado seeds can be used as a raw material for making bio plastics, thereby reducing the amount of unused avocado seed waste. Bio plastic is an innovation to reduce plastic waste that is difficult to decompose. The main components of bio plastics are hydrocolloids or lipids or composites. Additional materials used in the manufacture of bio plastics are chitosan and plasticizers. Chitosan is useful for improving the tensile strength, elongation, and degradation properties of bio plastics, while plasticizers are useful for increasing the elasticity value of bio plastics. The purpose of this study was to determine the volume ratio of plasticizers and the effect of plasticizer types on the manufacture of bio plastics from avocado seed starch. This research also proves that the type and volume of plasticizer used can successfully produce bio plastics that meet the characteristic testing standards conducted. The results of functional group analysis using FTIR can form O-H bonds in bio plastics among starch, plasticizer and chitosan. Biodegradable results by utilizing soil microorganisms as assistants in the degradation process, bio plastics can be completely degraded for 20 days, as evidenced by perfectly degraded bio plastic sheets in the soil. Plasticizer ; Starch ; Amylopectin ; Amylose ; Ultimate tensile strength ; Raw material ; Chitosan ; Shrinkage ; Biodegradation Nanocomposite Films for Food Packaging ; Waste Management and Recycling ; Microplastics and Plastic Pollution
Authors: W. J. Sun
Source: Metalurgija (article, 2025-12-19)
Field: Materials Science — Metals and Alloys

Influenceof Annealing Temperature on the Microstructure and Mechanical Properties of T4003Ferritic Stainless Steel for Pipe Organ Rail Rod Components T4003 ferritic stainless steel is a high-strength spring steel with excellent elasticity, toughness, and corrosion resistance, making it suitable for precision components such as pipe organ rail rod mechanisms. This study systematically investigates the influence of annealing temperature (640–850) °C on the microstructure and mechanical properties of T4003 steel. Microstructural characterization was performed using optical microscopy, while mechanical properties including yield strength, tensile strength, section shrinkage, and yield‑to‑tensile ratio were evaluated. The results indicate that annealing at 850 °C promotes complete recrystallization and the formation of a fine, homogeneous ferritic grain structure, leading to optimal mechanical performance with a yield strength of 508 MPa and tensile strength of 614 MPa. However, a strength‑ductility trade‑off was observed, with ductility peaking at intermediate temperatures. The findings provide practical guidance for the heat treatment of T4003 steel in high‑precision mechanical applications. Microstructure ; Annealing (glass) ; Ultimate tensile strength ; Recrystallization (geology) ; Grain size ; Ductility (Earth science) ; Homogeneous ; Tensile testing Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; High Temperature Alloys and Creep
Authors: Mateusz Mach | Anne T. Wolf | Bianca Krumm | Felix Poschen | Christian Kühn | Matthias Olzmann
Source: International Journal of Chemical Kinetics (article, 2025-05-26)
Field: Chemistry — Organic Chemistry

Experimental Kinetic Study of the Reactions of Hydroxyl Radicals With Three Oxymethylene Ethers and With 1,3,5‐Trioxane, Tetrahydrofuran, and Tetrahydrofuran‐d8 ABSTRACT Polyoxymethylene dimethyl ethers, CH 3 O(CH 2 O) n CH 3 with n ≥ 1 (abbreviated in the literature also as OME‐ n , PODE n , POMDME n , or OMDME n ) are currently discussed as renewable fuels. Despite fuel + OH reactions are crucial for the combustion chemistry and atmospheric degradation of fuels, experimental kinetic data on OME‐ n + OH do not exist in the literature for n &gt; 1; only estimated or theoretically calculated values are available. In the present work, we present an experimental kinetic study of the reactions OH + OME‐2 and OH + OME‐3. For verification and comparison, identical experiments were also performed on the somewhat better‐known reactions of OH with OME‐1 and with the cyclic ethers 1,3,5‐trioxane (TRI, C 3 H 6 O 3 ) and tetrahydrofuran (THF, C 4 H 8 O) as well as its perdeuterated isotopologue (THF‐d8, C 4 D 8 O). Rate coefficients were determined as a function of temperature and pressure in slow‐flow reactors with the pulsed laser photolysis/laser‐induced fluorescence technique. The experiments were performed at temperatures between 250 and 520 K and pressures ranging from 0.2 to 5 bar (OME‐2), 0.2 to 10 bar (OME‐3), 0.2 to 0.9 bar (OME‐1, TRI), and 0.2 to 0.8 bar (THF, THF‐d8) with helium as bath gas. No significant pressure dependence of the rate coefficients was observed. The generally very weak temperature dependences are parameterized in Arrhenius form. Structural influences on reactivity are discussed and compared with predictions from structure‐reactivity relationships. Chemistry ; Tetrahydrofuran ; Trioxane ; Radical ; Kinetic energy ; Photochemistry ; Organic chemistry Free Radicals and Antioxidants ; Photochemistry and Electron Transfer Studies ; Atmospheric chemistry and aerosols