jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Praveen Kumar Borra | Rani Pallavi | Nadeem Hasan | Pandi Muthukumar | Naresh S. Halke | Neeta Tiwari | Jefferson Rocha de A | Mohammed Saifuddin Khalid
Source: Cuestiones de Fisioterapia (article, 2025-02-03)
Field: Chemistry — Organic Chemistry

INSILICO SCREENING OF SOME CHALCONE ISATIN COMPLEX ANALOGUES AGAINST ANTI-TUBERCULAR POTENTIAL This in silico work aims to analyse the chemical properties of isatin-linked chalcones and identify their potential protein targets. Initially, we optimise the compounds for enhanced interaction with NADH-Dependent 2-trans Enoyl–Acyl Carrier Protein Reductase (InhA), also known as protein 4QXM. We evaluate the efficacy of the synthesised chalcones in treating tuberculosis by comparing them to the standard isoniazid (INH). The best chalcone structures have an amazing dock score of -10.5, which means they have a strong affinity for binding to the target protein. In contrast, the docking score of the typical medication is -10.3. Compounds 6, 7, 8, and 9 demonstrate the greatest docking scores among the synthesized compounds, surpassing the traditional drug's score of -10.3. The docking scores for each synthesised chalcone range from -10.2 to -10.5. The standard tuberculosis treatment, isoniazid, possesses a dock score of -6.1 in this domain. These findings indicate that further in vitro These compounds require further in-vitro and in vivo evaluations due to their promising dock scores and potent properties.ial protein targets, they are suitable candidates for further investigation and advancement in tuberculosis medicine development. Isatin ; Chalcone ; Traditional medicine ; Chemistry ; Stereochemistry ; Combinatorial chemistry ; Medicine ; Organic chemistry Synthesis and biological activity ; Fungal Plant Pathogen Control ; Garlic and Onion Studies
Authors: Mohd Yusuf | Vikrant Jayant | Deepa Sharma
Source: Journal of Engineering Science and Sustainability (article, 2025-05-17)
Field: Chemistry — Inorganic Chemistry

Introduction to the Therapeutic Potential of Boronic Acid Derivatives Recently, boronic acid derivatives have emerged as a versatile and promising class of compounds in modern-day medicinal chemistry, owing to their ability to shape reversible covalent bonds with biological nucleophiles, together with serine and threonine residues in enzyme’s binding active sites. The molecules have been verified to have extensive therapeutic potential, including oncology, infectious illnesses, and inflammatory issues. This work explores the structural functions, mechanisms, and therapeutic applications of boronic acid derivatives, highlighting their growing role in drug development and their capability in medically significant drug discovery. Boronic acid ; Chemistry ; Combinatorial chemistry ; Biochemical engineering ; Engineering Vanadium and Halogenation Chemistry ; Medicinal Plants and Neuroprotection ; Boron Compounds in Chemistry
Authors: Venkataraman Amarnath | A. K. Singh | Gaurav Pradhan | Aman Joshi | Banlambhabok Khongthaw | Richa Bhtoya | Priyanka Chauhan
Source: International Journal of Advanced Biochemistry Research (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Biosynthesis and characterization of ZnO, MnO, and FeO nanoparticles: Exploring the role of tomato pomace as reducing agents Nanotechnology is revolutionizing multiple industries by providing novel solutions that leverage the unique properties of materials at the nanoscale. As this field continues to evolve, it will likely become an integral part of technological advancement in the 21st century. This research aims to use tomato pomace from the industry to formulate bio-synthesized nanoparticles. The purpose of utilizing tomato pomace was that the extract is rich in bioactive compounds such as phenols, flavonoids, antioxidants, and tannins that serve as natural stabilizing and reducing agents, enabling the synthesis of nanoparticles with controlled morphology&nbsp;and&nbsp;size. The physiochemical analysis showed total phenolic content (TPC): 102.74&plusmn;1.14 mg GAE/g, total flavonoid content (TFC): 111.06&plusmn;1.27 mg QE/g), total tannin content (TTC): 43.02&plusmn;0.644 mg GAE/g, and DPPH radical scavenging activity (RSA) 68.32&plusmn;1.91% found in tomato pomace (TP). The bio-synthesis method is used to formulate FeO, ZnO, and MnO nanoparticles where tomato pomace extract is used as a reducing and capping agent. The formulated nanoparticles were confirmed by certain analyses such as FESEM, XRD, FTIR, UV spectrum, and visual inspection. The XRD confirms the crystalline nature, and the pattern demonstrates nine distinguish peaks for ZnO, one for MnO, and five for FeO. Further, FESEM confirmed that the size of formulated nanoparticles ZnO, MnO and FeO ranges below 100nm. The bio-synthesis process for preparing nanoparticles will be an alternative to traditional chemical methods, which are more environmentally friendly and cost-effective. Certain studies have been done on nanoparticles and more are yet to be done to valorise the waste. Pomace ; Characterization (materials science) ; Nanoparticle ; Biosynthesis ; Nanotechnology ; Reducing agent ; Chemistry ; Chemical engineering ; Materials science ; Business ; Food science ; Biochemistry ; Organic chemistry ; Engineering ; Gene Nanoparticles: synthesis and applications ; Herbal Medicine and Trade Cooperation ; Seed and Plant Biochemistry
Authors: M. Cidália R. Castro | Jaime Pereira | Mara Pires André | Pedro Pereira | Vasco Cruz | Pedro Veiga Rodrigues | Ana Vera Machado
Source: Molecules (article, 2025-12-22)
Field: Materials Science — Biomaterials

Tailoring PLA/Gelatin Film Properties for Food Packaging Using Deep Eutectic Solvents This work investigates the modification of poly(lactic acid) (PLA) film properties for food packaging applications through the incorporation of modified gelatin (Gel-mod) and a choline chloride/glycerol deep eutectic solvent (DES). PLA/Gel-mod/DES materials were melt-processed and evaluated with respect to structure, morphology, thermal and mechanical behavior, processability, wettability, barrier performance, and compostability. Two incorporation routes were investigated for adding Gel-mod into the PLA matrix: direct incorporation and masterbatch preparation. FTIR and SEM analyses confirmed improved interfacial interactions and more homogeneous dispersion when Gel-mod was directly incorporated, compared with the masterbatch route. DES acted as an effective plasticizer and nucleating agent, reducing Tg, increasing crystallinity, and enhancing processability while maintaining thermal stability. Mechanical properties decreased relative to neat PLA, primarily due to increased crystallinity and chain scission. PLA_4Gel-mod demonstrated a more balanced performance, with higher elongation at break and improved processability than the other formulations, likely due to its single processing cycle, which minimized PLA degradation. Increased hydrophilicity led to higher water vapor transmission rates, correlating with accelerated biodegradation. Overall, the synergistic incorporation of DES and gelatin provides a viable strategy to tailor PLA properties, enabling the development of compostable packaging films suitable for sustainable food contact applications. Food packaging ; Plasticizer ; Masterbatch ; Gelatin ; Crystallinity ; Eutectic system ; Fourier transform infrared spectroscopy ; Deep eutectic solvent ; Solvent biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Aleksandra Pacuła | Jacek Gurgul | Robert P. Socha | Piotr Pietrzyk | Małgorzata Ruggiero‐Mikołajczyk | Dorota Duraczyńska | Marcel Krzan | Małgorzata Nattich-Rak | Grzegorz Mordarski | J. Żukrowski | Marta Sadowska | Bogna D. Napruszewska
Source: Journal of Materials Science (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

Electrocatalysts and components for polymer-based composite films: pyrolytic carbon deposited on metal and metal oxides derived from hydrotalcite-like materials Abstract N- and Fe-containing carbon-based materials were prepared at 600 and 700 °C via catalytic chemical vapor deposition (CCVD) with acetonitrile (as carbon and nitrogen source) with the application of metal/metal oxides generated in situ from Mg–Fe–Al hydrotalcite-like materials (HTs). The impact of synthesis temperature and transition metal (Fe) concentration in a blend of metal oxides derived from HTs on carbon deposit content and its structural ordering, nitrogen doping, location of N-containing groups in graphitic array, morphology and porosity was investigated using XRD, EA, XRF, XPS, SEM, HR-TEM, Raman and Mössbauer spectroscopy, and N 2 sorption. Higher synthesis temperature and increased concentration of Fe-containing species occurring in a mixture of metal oxides derived from Mg–Fe–Al HTs enhanced the quantity of carbonaceous product, the mesopore volume and the thickness of graphitic domains occurring in the carbon materials and lowered nitrogen doping extent in carbon framework. Enhanced accessibility to active sites via pore network, as well as, improved electrical conductivity associated with increased graphitic domain thickness and reduced amorphous carbon content were found to be critical factors in their performance for oxygen reduction reaction (ORR) in alkaline electrolyte. No direct correlation between the population of N-containing species and ORR activity is observed but the presence of quaternary N appears to enhance selectivity for the 4-electron pathway. In addition, the influence of the carbon materials dispersed in polymer matrix in polycaprolactone (PCL)-based composite films on bulk (conductivity, dielectric constant) and surface (morphology, topography, roughness and water contact angle) properties was also described. Graphical abstract Materials science ; Pyrolytic carbon ; Metal ; Hydrotalcite ; Carbon fibers ; Polymer ; Composite number ; Chemical engineering ; Inorganic chemistry ; Metallurgy ; Composite material ; Pyrolysis ; Organic chemistry ; Catalysis ; Chemistry Layered Double Hydroxides Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis
Authors: Daniel N. Heuer | Jan‐Hendrik Lamm | Hans‐Georg Stammler | Beate Neumann | Andreas Mix | Yury V. Vishnevskiy | Norbert W. Mitzel
Source: ChemistryEurope (article, 2025-11-22)
Field: Chemistry — Organic Chemistry

Establishing Indium in Frustrated Lewis Pair Chemistry: From Synthesis to Catalytic Applications In contrast to the vast majority of known frustrated Lewis pair (FLP) systems, which are based on “hard” (hard–soft acid–base, HSAB) boron‐based compounds, this work is on systems containing the “soft” indium Lewis acid functions. The geminal intramolecular indium FLP t Bu 2 InCH 2 P t Bu 2 ( 1 ) was prepared from t Bu 2 InCl and LiCH 2 P t Bu 2 , and its pyridine adduct t Bu 2 In(py)CH 2 P t Bu 2 ( 4 ) was prepared from t Bu 2 InCl(py) and LiCH 2 P t Bu 2 . Both systems are unreactive toward H 2 but show FLP‐typical reactivity toward CO 2 and CS 2 . The cyclic CO 2 and CS 2 adducts of 1 are stable at room temperature, and the CO 2 in the adduct can be replaced by CS 2 , showing that the CO 2 adduct formation is reversible. The catalytic activity of 4 toward CO 2 reduction with pinacolborane to MeOBPin was tested. While 4 shows decent turnover numbers, the turnover frequencies (TOFs) are low due to a long incubation period after the first reduction step. The formaldehyde‐adduct of FLP 1 proved to be an efficient catalyst, reaching TOFs of up to 41.3 h –1 , thus surpassing a previous FLP‐held record of 21 h –1 using pinacolborane as a reducing agent. Adduct ; Indium ; Frustrated Lewis pair ; Catalysis ; Reactivity (psychology) ; Intramolecular force Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Boron Compounds in Chemistry
Authors: Billy Rudypratama | Aditya Eka Nurfitrah | Rizki Ismoyojati | Budi Priyono
Source: Indonesian Journal of Chemistry (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Temperature-Programmed Desorption of H&lt;sub&gt;2&lt;/sub&gt; from Mg-Ni/C for Hydrogen Storage Application Hydrogen is a flexible energy carrier with the potential to replace fossil fuels as a clean and renewable energy source. However, efficient storage systems under ambient conditions are essential for practical applications. This study investigates magnesium–nickel-based metal hydrides for hydrogen storage, enhanced with 20% graphite or additional nickel. The synthesized samples—MgNi2, MgNi2 + graphite 20%, Mg2Ni + graphite 20%, and Mg2Ni + Ni 1:1—were characterized using XRD, BET, SEM-EDX, and hydrogen temperature-programmed desorption (TPD). Crystallite sizes were found to be 132.125, 137.125, 77.168, and 92.335 nm, respectively. BET analysis revealed surface areas of 2.144, 1.664, 7.113, and 2.308 m2/g, corresponding pore volumes of 0.0038, 0.0031, 0.0137, and 0.0100 cm3/g. TPD results showed that Mg2Ni + graphite 20% had the fastest desorption rate (46 min), consistent with its highest surface area and pore volume. This sample also achieved the highest hydrogen adsorption capacity at 0.0615 mmol/g. These findings demonstrate that Mg-Ni hydrides, especially those modified with graphite, offer promising performance for hydrogen storage applications, particularly in systems requiring rapid desorption and efficient kinetics, such as fuel-cell electric vehicles. The results highlight the potential of tailored Mg-Ni composites for advanced hydrogen storage solutions. Hydrogen storage ; Desorption ; Graphite ; Hydrogen ; Adsorption ; Energy storage ; Cryo-adsorption ; Crystallite Hydrogen Storage and Materials ; Superconductivity in MgB2 and Alloys ; Spacecraft and Cryogenic Technologies
Authors: Emmanuel Mshelia Halilu | Bacari Tanzil | Titilayomi Olufunso Olutoyin Adewusi | Lara Alhajj | Yusuf Babatunde Lasisi | Temiloluwa Rita Adebiyi
Source: EMU Journal of Pharmaceutical Sciences (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Phytochemical screening, Green Synthesis of Copper and Silver Nanoparticles from Plectranthus Amboinicus Leaf Extract and Evaluation of Antioxidant Activity Plectranthus amboinicus belongs to the Lamiaceae family and it is used in folk medicine for treatment of epilepsy, pneumonia and flu. The study was aimed to study the phytochemicals and to green synthesize nanoparticles and to evaluate the antioxidant and antibacterial activities. The macroscopic, microscopic and physicochemical parameters of the leaves were determined and thereafter extracted in 80% ethanol and distilled water by maceration. The Cu and Ag nanoparticles were green synthesized using 5 mM CuSO4 and AgNO3 respectively. The nanoparticles were characterized using Zeta analyser (size and potential), UV and IR. The antioxidant activity was assessed using DPPH free radical with vitamin C as reference. The antibacterial activity was determined using micro broth dilution (MIC) and subculturing (MBC) on E. coli and S. aureus. The physicochemical studies revealed, moisture content (13.1% ± 1.86 S. D), total ash value (16.9% ± 0.98), acid insoluble ash value (0.7% ±0.55, hexane soluble extractive value (9.45% ± 1.79), alcohol soluble extractive value (2.03% ± 0.80) and water-soluble extractive value (1.63% ± 0.30). The phytochemical screening revealed the presence of tannins and flavonoids. The antioxidant studies revealed IC50 in mg/mL for water extract (1.245), ethanol extract (11.26), CuNPs (5.857), AgNPs (0.4272) and vitamin C (0.3245). The copper nanoparticles produced MIC of 1.25 mg/mL and 0.625 mg/ml on E. coli and S. aureus respectively. The water and ethanol extracts produced MIC of 10 to 5 mg/mL respectively on E. coli and S. aureus. The copper nanoparticles had MBC of 10 mg/mL on E. coli and 5 mg/mL S. aureus. The findings showed that P. amboinicus contains phytochemicals with antioxidant and antibacterial properties, which supports its use in traditional medicine to prevent and treat illnesses linked to free radicals and bacterial infections. Distilled water ; DPPH ; Antioxidant ; Phytochemical ; Silver nanoparticle ; Antibacterial activity ; Catechin ; Ethanol Nanoparticles: synthesis and applications ; Diverse Scientific Research Studies ; Pharmacology and Nanomedicine Research
Authors: Filippo Scarchilli | Marco Galeotti | Sergio Sisti | Joseph A. Mancini | Andrea Meuti | Martina Cottone | Michela Salamone | Miguel Costas | Massimo Bietti
Source: ChemRxiv (preprint, 2025-05-08)
Field: Chemistry — Organic Chemistry

Chemoselective Oxygenation at C(sp3)-H over C=C Bonds Guided by Polarity Enhancement The selective oxidation of non-activated C(sp3)-H bonds in the presence of olefinic sites is a non-solved problem. Herein, the chemoselective oxygenation of a,β-unsaturated esters and diesters bearing remote C(sp3)-H bonds was studied through their reactions with H2O2 catalyzed by Mn-complexes and with ethyl(trifluoromethyl)dioxirane (ETFDO), both in MeCN and in the strong hydrogen bond donor (HBD) fluorinated alcohols (RFOHs) 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and nonafluoro tert-butyl alcohol (NFTBA). In MeCN, reaction of linear and branched esters with the H2O2/Mn(TIPSmcp) system delivered products deriving from remote oxygenation at tertiary or secondary C-H bonds, allylic ketonization and C=C bond epoxidation. In NFTBA, selectivity for oxygenation at remote over proximal sites significantly increased, accompanied by a sharp decrease in the relative importance of the epoxidation pathway. Similar trends were observed with ETFDO where however, epoxidation remained in most cases the predominat pathway and allylic oxygenation was never competing. These changes in chemoselectivity are rationalized in terms of a polarity enhancement effect via electronic deactivation of the proximal sites imparted by the ester group coupled to solvent hydrogen bonding. Introduction of a dialkyl 2-methylenemalonate unit strongly impacted on chemoselectivity, leading in RFOHs to exclusive formation of oxygenation products at the most remote site, completely suppressing epoxidation and allylic ketonization. The use of this group, in combination with NFTBA and a benzimidazole based catalyst (Mn(o,o-CF3bpebpdp), enabled moreover the exclusive hydroxylation at remote primary C-H bonds. Because 2-methylenemalonate units can be easily introduced on aldehyde functionalities and then transformed into a,β-unsaturated carboxylic acids, the careful control over chemoselectivity obtained through their use in combination with RFOHs provides a poweful strategy to be exploited in synthetically useful procedures. Oxygenation ; Polarity (international relations) ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Internal medicine ; Medicine Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Purbashree Halder | Nandini Barman | Ibtesham Tarannum | Subrata Mukhopadhyay | Björn Schwarz | Saurabh Kumar Singh | Joydeb Goura
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tetranuclear {Ln<sup>III</sup>}<sub>4</sub> complexes possessing homometallic <i>O-capped</i> structural subunits: study of magnetic and photoluminescent properties A series of homometallic tetranuclear Ln<sub>4</sub> complexes, [Ln<sub>4</sub>(μ<sub>3</sub>-OH)<sub>2</sub>{py<sub>2</sub>C(OH)O}<sub>2</sub>(O<sub>2</sub>CCMe<sub>3</sub>)<sub>8</sub>] [{py<sub>2</sub>C(OH)O}<sup>-</sup> = monoanionic <i>gem</i>-diol form of di-2-pyridyl ketone; Ln = Nd (1), Eu (2), Tb (3), Dy (4), Er (5) and Yb (6)], have been synthesized and characterized. The asymmetric unit of each of the tetranuclear derivatives comprises the dinuclear motif, [Ln<sub>2</sub>(μ<sub>3</sub>-OH){py<sub>2</sub>C(OH)O}(O<sub>2</sub>CCMe<sub>3</sub>)<sub>4</sub>]. The core structure of this Ln<sub>4</sub> family possesses two homometallic <i>O-capped</i> structural subunits, LnIII3O, which are further connected through the bridging μ<sub>3</sub>-OH ligands. Mean plane analysis indicates that all the lanthanide centers lie in the same plane. There are two types of eight-coordinated lanthanide centers present. The shape analysis revealed that the Ln1 center possesses a distorted elongated trigonal bipyramidal geometry while the Ln2 center has a distorted Johnson elongated triangular bipyramidal geometry. Solid-state room temperature photoluminescence studies of 1-5 show the ligand center emission band at 306 nm when excited at 270 nm. Compound 1, when excited at 380 nm emits at 517, 624, and 724 nm. On the other hand, excitation at 360 nm of compound 3, leads to emission peaks at 489, 542, 583, 590, and 624 nm. These bands are due to the f-f transitions of the Tb(III) centers. For all complexes, the dependence of direct current (DC) and alternating current (AC) magnetization on temperature and magnetic field was measured. The magnetic anisotropy and magnetic relaxation mechanism were also studied using the complete active space self-consistent field (CASSCF) methodology for complexes 1-6. The SINGLE_ANISO module is used to extract the relevant spin-Hamiltonian parameters. We have calculated the magnetic exchange couplings (<i>J</i><sub>1</sub>-<i>J</i><sub>3</sub>) for all the complexes. For complexes 3 and 4, we observed a sizable tunnel splitting of 1.5 × 10<sup>-3</sup> cm<sup>-1</sup> and 1.9 × 10<sup>-3</sup> cm<sup>-1</sup>, indicating that QTM is still a dominant mechanism for magnetic relaxation in the exchange-coupled systems, resulting in diminished SMM behaviour. Chemistry ; Political science Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research