bluuebunny/crossref_metadata_2025_split huggingface dataset:
In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy
Authors: Ishabiyi Felix Oluwasegun , Omotosho‐Sanni Rukayat Yetunde , Baammi Soukayna , Bourhia Mohammed , Shazly Gamal A. , Ibenmoussa Samir , Umar Haruna Isiyaku 
Published: October 2024

AbstractTransforming growth factor β1 (TGF‐β) is a cytokine with pleiotropic biological functions. Recently, its signaling pathway has been highlighted for its implicative paradoxical roles in prostate cancer (PCa). Suppressing downstream effects of this pathway by interfering with receptor complex formation through inhibition of the TGF‐β1 leads to its antitumor effects, illuminating the TGF‐β1 as a viable therapeutic target for PCa. Our compound library—established by a literature‐based approach that identified phytochemicals with published evidence against the TGF‐β1—was screened by employing molecular docking, density functional theory (DFT), and molecular dynamic (MD) simulations to identify TGF‐β1 inhibitors. Eight of the 24 phytochemicals docked from our compound library had a good binding affinity (ranging from −11.7 to −10 kcal/mol) to the TGF‐β1 (PDB: 1PY5). The phytochemicals displayed good stability and reactivity as revealed by the DFT analysis and a desirable pharmacokinetic profile. The top four phytochemical complexes with high binding energies maintained stability throughout the 100 ns simulation. Qualitative studies on the drug repurposing attributes of bisindolylmaleimide, flavopiridol, baicalin, and gefitinib as inhibitors of TGF‐β1 are recommended; most importantly, suggest further wet‐lab studies to corroborate these phytochemicals—SB 202190, SB 203580, silymarin, and cryptotanshinone—in TGF‐β1 targeted drug development.
Evaluation of Electrochemical Behavior and Antioxidant Activity of Seleno‐Dihydropyrimidinones and Chloro‐Dihydropyrimidinones
Authors: Eltz da Rosa Luiz Fernando , Oliveira de Sousa Matheus Henrique , Alf da Rosa Mário , Fernandes de Moura Neusa , Peixoto Carlos R. M. , Santos Canto Rômulo Faria , Godoi Marcelo 
Published: October 2024

AbstractOrganic compounds with potential antioxidant activity have attracted special attention of researchers and they have been widely studied in several areas, including pharmacology and medicinal chemistry. In this context, electrochemistry through cyclic voltammetry becomes a fast and efficient tool for the characterization of the antioxidant potential of these compounds. Herein, a study was carried out on the electrochemical behavior of seleno‐dihydropyrimidinones and chloro‐dihydropyrimidinones via cyclic voltammetry in the presence of acetonitrile. By employing this approach, the characterization of the oxidation processes and the determination of antioxidant activities of the target molecules was disclosed. It was also proposed a comparison of the results obtained with the antioxidant activity of the 2,2‐diphenyl‐1‐picrylhydrazyl radical. Among the evaluated compounds, four molecules exhibited significant antioxidant capacities which were efficiently detected by 2,2‐diphenyl‐1‐picrylhydrazyl radical assay and by cyclic voltammetry when measuring the charges transferred until 0.9 V vs Fc+/Fc.
Ambroxol Hydrochloride: A Comprehensive Review on Industrial‐Scale Synthesis, Pharmacological Aspects & Therapeutic Applications
Authors: Ponugoti Sai Srinivas , Shah Hriday , Chopada Abhinandan , Thakur Vaibhavi P. , Bagwe Pritam V. , Oak Maduvani , Kulkarni Revati , Chavarkar Gauri , Charwekar Yash , Joshi Shreerang V. 
Published: October 2024

AbstractAmbroxol hydrochloride is a pharmaceutical compound that is primarily used to treat respiratory disorders characterized by excessive mucus production. It is a mucolytic agent used in treating various respiratory conditions, including bronchitis, asthma, COPD (Chronic Obstructive Pulmonary Disease), and cystic fibrosis. The standard industrial‐scale synthesis involves Schiff's base formation followed by reduction; this method is widely adopted due to its efficiency and cost‐effectiveness. Apart from this, various patented methodologies have emerged recently, along with novel therapeutic applications, where it is used for treating Parkinson's and Alzheimer's diseases, including anti‐inflammatory and antioxidant properties. These findings open new avenues for its use in various medical treatments. The current review aims to assess the industrial scale processes in the current market, examine its pharmacological action, and explore recently evaluated therapeutic applications, offering a comprehensive overview of its potential in modern medicine.
Alkaline ILs Supported onto Mesoporous Polymeric 3D Spheres for Catalytic Synthesizing Dimethyl Carbonate in Transesterification
Authors: Zhang Yafeng , Liu Ying , Yang Zifeng , Pan Zhendong , Qiao Congzhen 
Published: October 2024

AbstractA novel type of alkyl amine‐based ILs [Et3N]+[OH]− (triethylammonium hydroxide) behaving strong alkali property have been chemically immobilized onto the polymeric 3D spheres with mesoporous structures, spherical morphology and more uniformed active species onto them to form alkali ILs supported 3D polymeric catalysts(3DPs‐ILsOH), which was synthesized via a combined method of substitution with its subsequent anion unites’ exchanging process. The supported 3DPs‐ILsOH catalyzed the transesterification of ethylene carbonate (EC) with methanol, which preferred to exhibit the excellent, efficient activities. At milder reaction temperature of 70 °C within 4.0 h, the conversion of EC achieved to 83.3 % with 99.5 % selectivity of dimethyl carbonate (DMC). Under the same reaction conditions, this type of catalysts could be recovered by a simple filtration and was reused eight times without obvious losing catalytic activities and hardly without any leaching of catalytic species. Its’ catalytic process for generating the chemical of DMC from the CO2 fixation material of EC was studied by using the in‐situ FTIR, and was further verified that the synergetic function roles of triethyl amino cations units with OH− anion units onto the supported catalysts might be one of the important reasons for progressing DMC's yields and its’ catalytic efficiency in transesterification reaction.
Synthetic Approaches to Gliclazide: An Antidiabetic Medication
Authors: Kapadiya Yashraj M. , Maru Jayesh J. 
Published: October 2024

AbstractType 2 diabetes mellitus (T2DM) remains a global health concern, causing a significant threat to world health. Oral anti‐diabetic drugs play a crucial role in effective management of diabetes. Numerous anti‐diabetic medications have been known for a long period, classified according to their chemical groups but because of their low pharmaceutical cost and long‐term efficacy, sulphonylurea (SU) continues to be a well‐positioned medication with a long history of clinical use in treating type 2 diabetes. Among various available SU, Gliclazide stands out due to its significant reduction in cardiovascular mortality and extremely low rate of severe hypoglycaemia. Numerous synthetic methodologies have been developed to create more efficient pathways resulting in less waste and cheaper manufacturing. The present review aims to summarise some recently reported literature for the synthesis of Gliclazide. We have made an effort to highlight their drawbacks and advantages in this comparative analysis. Here we tried to compile different synthetic routes via various methods to synthesise Gliclazide which will serve as a valuable foundation to make potential modifications to the present inventions. This effort ultimately aims to contribute to the enhancement of the society's health and welfare.
Multidimensional Engineering to Construct Ru/TiO2 Catalysts Enriched with Pores and Ti3+ Defects for Highly Efficient Selective Hydrogenation of Benzene
Authors: Chen Xianrui , Wang Shuo , Xiong Shuangsheng , Hou Li , Zhang Qian , Wang Yatao , Gao Faming 
Published: October 2024

AbstractStructural engineering, coupled with crystalline phase engineering and surface engineering, serves as a practical and effective strategy for enhancing catalytic performance through the fine design of catalysts in terms of their structure, physical phases and surface defects. In this work, a set of strategies were employed for structural transformation and crystalline phase transition of Ru/TiO2 catalysts, utilizing multidimensional regulation. Ru nanoparticles loaded on a unique TiO2 nanosheet flowers (Ru/TSFs) enriched with pores and Ti3+ defects were prepared by solvothermal and impregnation‐chemical reduction methods. The Ru/TSFs exhibited an outstanding catalytic performance in the reaction of selective hydrogenation of benzene for the preparation of cyclohexene, with a selectivity of 79 % and a maximum yield of 52.8 % along with a benzene conversion of 45.9 % and a good stability. The excellent catalytic performance attributes to the distinctive structure of three‐dimensional nanosheet flowers, which offers a high specific surface area and improvs the effective contact between the catalyst and the reaction substrate. Meanwhile, the porous Ru/TSFs exhibit exceptional hydrophilicity and abundant Ti3+ defects on their surface, which is quite favorable for the desorption of cyclohexene from the reaction system, thus improving the selectivity of cyclohexene. The multidimensional engineering may provide an efficient approach for constructing high‐performance loaded catalysts for potential industrial applications.
Antiquorum Sensing Effect, Theoretical, and X‐Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus
Authors: Karatas Halis , Onem Ebru , Akkoc Senem , Tuğrul Zeyrek Celal , Sibel Sahin Zarife , Kokbudak Zülbiye 
Published: October 2024

AbstractCompound 4, a Schiff base‐containing pyrimidine moiety, was synthesized from the reaction of N‐amino pyrimidine derivative with 4‐fluorobenzaldehyde. The molecular and crystallographic structure of 4 was determined by the SC‐XRD method. According to these results, compound 4 crystallized in the triclinic P‐1 space group, and the stability of its crystal structure was ensured through intermolecular C−H⋅⋅⋅π and π⋅⋅⋅π interactions. In addition to the antibacterial effects of the molecule on some Gram‐positive and Gram‐negative bacteria, the inhibition of biofilm formation in P. aeruginosa PAO1 and the production of violacein pigment in Chromobacterium violaceum (C. violaceum) 12472 were studied. The results demonstrated that compound 4 had strong effectiveness in preventing the formation of biofilms produced by PAO1 with an inhibition rate of 69 %. Extensive theoretical calculation studies of molecule have been conducted and the molecular structure of 4 has been optimized in the ground state using density functional theory (DFT). The investigated compound's frontier molecular orbitals, chemical parameters, and molecular electrostatic potential surfaces were examined. Molecular docking studies were performed to explain the binding interaction 4 with the high inhibitory effect against C. violaceum phenylalanine hydroxylase D139A (PDB ID: 4Q3Y), D139E (PDB ID: 4Q3W), D139K (PDB ID: 4Q3Z), and D139N (PDB ID: 4Q3X) mutations.
Synthesis, Crystal Structure, DFT Calculations, Bioactivity Study, and Docking Results of Bis‐Hydrazone Based on 1,2,4‐Triazol‐3‐Thione
Authors: Abdel‐Wahab Bakr F. , Sharaf Mohamed H. , Fettinger James C. , Farahat Abdelbasset A. , Mabied Ahmed F. 
Published: October 2024

AbstractThe new, unexpected bioactive bis‐hydrazone derivative (4) was obtained, in 74 % yield, by reacting two molar equivalents of pyrazole‐4‐carbaldehyde (1) with one molar equivalent of 2,5‐dihydrazineyl‐1,3,4‐thiadiazole (2). The compound was comprehensively characterized, including X‐ray single crystal, DFT calculations, and bioactivity assessments. Hirschfeld surface analysis confirmed the presence of hydrogen bonding interactions, particularly N−H⋅⋅⋅N and C−H⋅⋅⋅π interactions, which influence the overall crystal packing. The target bis‐hydrazone exhibited significant antimicrobial activity against multi‐drug‐resistant bacterial strains, with the largest activity against S.typhimurium with an inhibition zone of 17.1±0.6 mm and MIC 31.25 μg/mL. The compound also demonstrated significant cytotoxic effects on cancer cells, with a higher IC50 ratio of 134.43 μg/mL against the normal cell line Wi38 and the lowest IC50 value of 45.88 μg/mL against the cancer cell line Caco2. Molecular docking was carried out with estrogen receptor alpha (ERα) and sodium‐glucose transporter SGLT1, which are relevant to Mcf7 and Caco2 cancer cell lines, respectively. Docking suggests the presence of specific amino acids that may influence the binding affinity between the ligand and receptor active sites through residue overlaps in chains A for SGLT1 and B for Erα, offering the ligand as a promising anticancer consistent with the IC50 outcomes.
Tannic Acid Carbon Dots with Both Antimicrobial Activity and Selectivity for Fe3+ Detection
Authors: Dang Jinning , Li Yanni , Han Yujia , Li Hongxia , Niu Xiaohui , Zhang Deyi , Wang Kunjie 
Published: October 2024

AbstractIn the field of antimicrobial nanomaterials, biomass‐derived carbon quantum dots have attracted great attention from contemporary researchers due to their unique physicochemical properties and favorable biosafety. In this study, novel carbon quantum dots (CQDs) were synthesized from tannic acid by a one‐step hydrothermal method. The polymeric CQDs have good surface functionality and hydrophilicity with a large number of hydroxyl, carboxyl and amino functional groups. Antimicrobial experiments showed that CQDs had a good inhibitory effect on Gram‐negative Escherichia coli and Gram‐positive Staphylococcus aureus, as well as the drug‐resistant bacterium methicillin‐resistant Staphylococcus aureus. Scanning electron microscopy showed that the morphology of S.aureus cells treated with CQDs became shrivelled and irregular, the surface of E.coli cells protruded to form irregular vesicles, and the whole became shriveled up, whereas MRSA cells appeared to be depressed in the middle, and there was a residue of adherent CQDs on the cell surface. In addition, CQDs exhibit selective fluorescence bursting behavior for ferric ions and can be used as fluorescent probes for rapid, sensitive and selective detection of Fe3+. Therefore, CQDs not only possess good bacteriostatic properties, but also serve as fluorescent sensors for the detection of Fe3+. It can be used as a potential sensing array for selective detection of iron ions and bacterial abatement from contaminated water.
Random Forest‐Based Prediction of Enantioselectivity in Thiol Addition to Imines Catalyzed by Chiral Phosphoric Acids
Authors: Yu Xinliang , Zhang Zekai 
Published: October 2024

AbstractThis paper, for the first time, reports calculating molecular descripts from the combinations of catalysts and substrates, for enantioselectivity predictions in chiral phosphoric acid–catalyzed thiol addition to N‐acylimines. Ten molecular descriptors, together with random forest (RF) algorithm, were used to establish the quantitative structure–selectivity relationship (QSSR) model (RF Model I), yielding correlation coefficient of R=0.982, root mean square (rms) error of 0.604 kJ/mol (for 800 enantioselectivity ΔΔG from 32 catalysts in the training set), R=0.922, rms=1.075 kJ/mol (for 275 enantioselectivity ΔΔG from 11 new catalysts in the test set). The RF Model I was proved to be more accurate in enantioselectivity predictions, compared with the QSSR models reported in the literature and with the RF Model II and RF Model III in this work. Moreover, the RF Model I was based on simple Dragon descriptors and capable of extrapolative prediction for new catalysts. Therefore, it is reasonable deriving molecular descriptors from the combinations of catalysts and substrates (thiols and imines). This work provides a new method for the predictions of enantioselectivity ΔΔG.
Semistable Half‐Sandwich Cp*Co(II)(P‐X) (X=N, O) Complexes: Synthesis, Characterization and Electrochemical Properties
Authors: Zhuang Xuewen , Weng Xingshang , Zhang Xiaochun 
Published: October 2024

AbstractThree Cp*Co(II)(P−X) (X=N, O) complexes were synthesized using cyclopentadienyl anionic and [P N]/[P O] bidentate ligands. Crystallographic analysis revealed five‐coordinate, 17‐electron unsaturated structures with low‐spin d⁷ Co(II) configurations. Electrochemical studies showed reversible Co(II)/Co(III) redox couples and an irreversible Co(II)/Co(I) process of Cp*Co(II)(P−O) complexes, while complex Cp*Co(II)(P−N) exhibited irreversible Co(II)/Co(III) process due to the pyridine imine ligand. Oxidation with AgBF4 produced stable Co(III) complexes, confirmed by crystallographic data and NMR data. These complexes exhibit significant electrochemical properties and stability, indicating potential for catalytic and organic molecule binding applications.
Mesostructured Bifunctional ZnBr2/g‐C3N4 Catalysts Towards Efficient Cocatalyst‐Free Cycloaddition of CO2 to Propylene Carbonate
Authors: Sun Xiao‐Hua , Zhang Xue‐Wen , Wang Fei , Xu Jie , Xue Bing 
Published: October 2024

AbstractCatalytic cycloaddition of CO2 with propylene oxide (PO) is a sustainable pathway for the synthesis of propylene carbonate (PC), and the design of efficient heterogeneous catalysts is a hot research topic in both C1 chemistry and functional materials. In this work, graphitic carbon nitride (g‐C3N4) materials were prepared using urea (U) and melamine (M) as precursors through one‐step thermal condensation and then applied as catalyst supports for ZnBr2. As heterogeneous catalysts, the synthesized composites (ZnBr2/g‐C3N4‐MU) exhibited higher activity in the cycloaddition reaction of CO2 to PC than ZnBr2/g‐C3N4‐M and ZnBr2/g‐C3N4‐U. The preparation temperature of ZnBr2/g‐C3N4‐MU could affect the distributions of nitrogen species and acidic strength, which thus determined the final catalytic activity. More importantly, the loading of ZnBr2 not only introduced acidic sites but also enhanced the strength of alkaline sites of g‐C3N4‐MU, enabling ZnBr2/g‐C3N4‐MU materials as acid–base bifunctional catalysts in cycloaddition of CO2 with PO.
A Novel Synthesis of Substituted Benzo[1,2,4]Oxadiazine Derivatives Via Copper‐Catalyzed Intermolecular O‐Arylation of 2‐Iodoaniline and N‐Hydroxyimidoyl Chloride
Authors: Nematpour Manijeh 
Published: October 2024

AbstractIn this work, a rapid and direct route for the synthesis of benzo[1,2,4]oxadiazine derivatives through a copper iodide‐catalyzed intermolecular O‐arylation of 2‐iodoaniline and N‐hydroxyimidoyl chloride has been investigated. The reaction is fast and simple at room temperature and takes place in a reasonable amount of time. No complex ligands or special equipment are required. The use of cheap and available raw materials and catalysts, without column chromatography, performing the reaction in 4 hours, and good efficiency (72–86 %) are notable features of this protocol. The synthesized product is often found in drugs and other bioactive molecules.
Synthesis and Molecular Docking Studies of New Ibuprofen Derivatives as AChE, BChE, and COX‐2 Inhibitors
Authors: Hizliates Cevher Gundogdu , Aydin Ebru , Noma Samir Abbas Ali , Kaya Yunus , Osman Bilgen , Demir Nalan 
Published: October 2024

AbstractAlzheimer's disease (AD), the most common age‐related neurodegenerative condition, is named after Alois Alzheimer and is marked by a progressive deterioration in memory, cognitive function, and behavior. Research has highlighted the importance of nonsteroidal anti‐inflammatory drugs (NSAIDs) in inhibiting the aggregation of amyloid β‐peptide (Aβ), a key feature of AD pathology. Ibuprofen, an NSAID from the propionic acid class, is widely used to manage osteoarthritis and rheumatoid arthritis, exhibiting strong anti‐inflammatory and antipyretic effects. However, the drug's acidic group limits its selectivity for cyclooxygenase (COX) enzymes and contributes to several adverse effects. This study aimed to modify the acidic moiety of ibuprofen into lactone (IBU‐O 1–4) and lactam (IBU‐I 1–3) derivatives to mitigate these side effects. The structural properties of the synthesized imidazolone (IBU‐I 1–3) and oxazolone (IBU‐O 1–4) derivatives were characterized through Q‐TOF LC‐MS, ¹H‐NMR, ¹3C‐NMR, and IR spectroscopy. Molecular docking studies followed by Ellman's method assessed the inhibitory effects of these compounds on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), while an enzyme immunoassay (EIA) kit was used to evaluate their inhibition of cyclooxygenase‐2 (COX‐2).
Preparation of Carbon Quantum Dot with Copper Nanoparticles Using Mugwort Leaves as Carbon Source to Construct FRET Fluorescent Sensor for Melamine Detection
Authors: Lu Ping , Ou Rile , Ga Lu , Aodeng Gerile , Ai Jun 
Published: October 2024

AbstractCarbon quantum dots (CQDs) have gained extensive attention due to their excellent properties and wide applications. In this study, we selected the common Chinese herb mugwort as the carbon source and employed the microwave heating method to synthesize CQDs with a quantum yield of 13.54 %. These CQDs exhibited blue fluorescence under UV light irradiation. Furthermore, we constructed a fluorescence resonance energy transfer (FRET) mechanism by combining CQDs with copper nanoparticles (CuNPs) for the detection of melamine. The detection limit for melamine was determined to be 0.83 nmol/L, with a linear range of 1–100 nmol/L. The results demonstrated the potential of this sensing system for the sensitive and selective detection of melamine.
Heteropoly Acid‐Based Ionic Liquid Catalyzes Cellulose into Levulinic Acid in a Bi‐Phase Solvent System
Authors: Liao Haifeng , Guo Jianwei 
Published: October 2024

AbstractLevulinic acid is an important chemical intermediate, which has many applications in organic synthesis, industry, agriculture, and medicine. In this word, three kinds of heteropoly acid based ionic liquids ([IMPS]H2PW12O40、[PyPS] H2PW12O40 [TEAPS] H2PW12O40) were used to catalyze the one‐pot conversion of cellulose to levulinic acid. [IMPS]H2PW12O40 has the highest catalytic activity due to its strong Hammett acidity (H0). In addition, the effect of biphasic solvent systems on the conversion of cellulose to levulinic acid was also studied. The results showed that the GVL/H2O system could effectively promote the conversion of cellulose and increase the yield of levulinic acid. The yield of levulinic acid could reach 52.6% and the conversion rate of cellulose was 91.2% at 180 °C for 180 min under the GVL/H2O volume ratio of 1:1 with [IMPS]H2PW12O40 as a catalyst at 1 Mpa N2 and cellulose as raw material. And [IMPS]H2PW12O40 can be recycled up to five times without significant performance loss. This study provides a promising method for efficiently converting cellulose and other biomass resources to levulinic acid extraction.