jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdel‐Rahman Farghaly | Nasser Amri | Ibrahim Ali M. Radini
Source: ARKIVOC (article, 2024-12-06)
Field: Chemistry — Organic Chemistry

Recent advances in the reactions of pyrrolo[2,3-d]pyrimidine Pyrrolo [2,3-d]pyrimidine is one of the important biogenic purine nucleoside analogues with a variety of biological uses.By replacing the N7 atom with a carbon atom, the five-membered ring gains electrons, which makes it possible to add extra substituents at the C7 position.This usually leads to derivatives with higher base pairing in DNA or RNA or more efficient binding to enzymes.It has been discovered that a wide range of 7deazapurine nucleosides have potent cytotoxic or cytostatic qualities.Most promising are 7-hetaryl-7deazaadenosines, which are phosphorylated in cancer cells and integrated into RNA (which inhibits proteosynthesis) and DNA (which damages DNA).This review discusses the modern reactions and their different conditions that were carried out on the pyrrolo[2,3-d]pyrimidine, whether they occurred in the pyrrole nucleus or the pyrimidine nucleus. Chemistry ; Pyrimidine ; Combinatorial chemistry ; Stereochemistry Synthesis and Reactions of Organic Compounds ; Biochemical and Molecular Research ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Xinyue Fang | Xinwei Hu | Quan‐Xin Li | Shao‐Fei Ni | Zhixiong Ruan
Source: Angewandte Chemie (article, 2024-11-13)
Field: Chemistry — Electrochemistry

Paired Electro‐Synthesis of Remote Amino Alcohols with/in H<sub>2</sub>O Abstract Amino alcohols, particularly remote amino alcohols and peptide alcohols, are valuable due to their functional diversity in biologically active compounds. However, traditional synthesis methods face significant challenges, making electrochemistry an attractive alternative. We have developed a mild and biocompatible sequential paired electrolysis strategy, leveraging copper‐electrocatalysis to synthesize diverse remote amino alcohols, including unnatural peptide alcohols. Both experimental results and density functional theory (DFT) calculations demonstrated that water serves as both the hydroxyl source and the solvent, facilitating the generation of CuH with Cu(I) at the cathode, which in turn reduces the aldehyde intermediates formed during the reaction. Chemistry ; Combinatorial chemistry Electrochemical Analysis and Applications ; Radical Photochemical Reactions ; Electrocatalysts for Energy Conversion
Authors: Mohd Azmil Mohd Noor
Source: theses.fr (ABES) (article, 2024-10-01)
Field: Materials Science — Biomaterials

Stabilisation of oil-in-water Pickering emulsions with cellulose nanocrystals for encapsulation and oxidative protection Dans ce travail de thèse, des émulsions de Pickering stabilisées par des nanocristaux de cellulose (NCCs) modifiés chimiquement ou non, ont été préparées à partir de différentes huiles & concentrations en sel, et étudiées en termes de stabilité, couverture de surface, propriétés d’encapsulation/relargage et protection contre l’oxydation. Quelle que soit l’huile utilisée, une relation linéaire entre l’inverse du diamètre des gouttes et la concentration en NCCs a été observée, en accord avec le mécanisme de coalescence limitée attendu pour les émulsions de Pickering. La couverture de surface par les particules autour des gouttes a été estimée en calculant le pourcentage de couverture C et l’aire de surface spécifique S, à partir de la pente du domaine de coalescence limitée. Une relation linéaire entre C (ou S) et la force ionique a pu être démontrée, ce qui permet d’envisager un control de la couverture de surface par les particules, à partir de la concentration en sel. Après incorporation du resvératrol (RSV) dans la phase interne de l’émulsion, l’utilisation de sel ne s’est plus avérée nécessaire pour stabiliser l’émulsion, le paramètre C étant maintenant corrélé avec la concentration en RSV plutôt qu’avec la force ionique, les molécules de RSV agissant comme co-stabilisants à l’interface. Les expériences de relargage ont montré une relation linéaire entre le taux de libération interfacial et la couverture de surface autour des gouttes. Enfin, les émulsions huile de lin-dans-eau stabilisées à partir de NCCs non modifiés ont montré une certaine protection contre l’oxydation lipidique en comparaison avec le SDS. Les propriétés protectrices des CNCs ont plus tard été encore améliorées, en fonctionnalisant la surface des nanoparticules avec la polydopamine, à partir d’un simple procédé aqueux. Pickering emulsion ; Stabiliser ; Cellulose ; Pharmaceutical technology Advanced Cellulose Research Studies ; Pickering emulsions and particle stabilization ; Hydrogels: synthesis, properties, applications
Authors: Ravina Meena | Harshita Sachdeva
Source: Chimica Techno Acta (article, 2024-07-10)
Field: Chemistry — Organic Chemistry

Investigation of the reaction of dimedone with aromatic aldehydes in the presence of copper oxide nanoparticles Variously substituted methylene bis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) derivatives were synthesized in 83–96% yield by the reaction of substituted benzaldehyde with 5, 5-dimethyl-1, 3-cyclohexanedione in the presence of CuO nanoparticles (NPs). Tandem grinding involves Knoevenagel condensation followed by the Michael addition in sequence for the formation of 2, 2’-arylmethylenebis (3-hydroxy-5, 5-dimethyl-2-cyclohexene-1-one) derivatives. Copper oxide NPs were synthesized by sol-gel method. The characterization of CuO NPs was done on the basis of PXRD, FTIR, SEM and TEM techniques. The synthesized derivatives were characterized on the basis of spectral analyses and corresponding melting points reported in the literature. Dimedone ; Knoevenagel condensation ; Benzaldehyde ; Cyclohexene ; Chemistry ; Copper ; Nanoparticle ; Copper oxide ; Yield (engineering) ; Methylene ; Oxide ; Aldehyde ; Fourier transform infrared spectroscopy ; Condensation reaction ; Nuclear chemistry ; Organic chemistry ; Catalysis ; Materials science ; Chemical engineering ; Nanotechnology Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Nanting Zou | Runfang Wu | Zhao Wu | Chunfei Zhang | Haohong Zhang | Qingyan Mo | Mingqian Ju | Xinan Shi | Zewei Mao | Chunping Wan
Source: Chemical Biology & Drug Design (article, 2024-07-01)
Field: Chemistry — Organic Chemistry

<scp>MW</scp>‐19, a dihydropyrazole derivative, induces human triple‐negative breast cancer cell apoptosis by targeting apoptosis‐related pathways Previous studies have indicated that heterocyclic substituted dihydropyrazole derivatives, particularly MW-19, potentially exert anticancer activity in vitro; however, the underlying mechanism remains unknown. The present study was designed to investigate the mechanisms underlying MW-19 activity in triple-negative breast cancer cells. A sulforhodamine B assay was performed to evaluate cell proliferation inhibition rates, and the antitumor effect of MW-19 was evaluated in mice with HCC-1806 xenografts. Apoptosis was analyzed by Hoechst 33342 and annexin V/propidium iodide staining. Expression of pro- and antiapoptotic proteins and mRNA were analyzed by western blotting and reverse transcription-quantitative (RT-q) PCR, respectively. We found that MW-19 significantly inhibited HCC-1806 cell proliferation in a dose- and time-dependent manner, and significantly inhibited MDA-MB-231 cell migration. Importantly, oral administration of MW-19 significantly inhibited HCC-1806 tumor growth in BALB/c-nu/nu mice. Moreover, MW-19 treatment induced marked apoptosis and G2/M arrest in the sensitive cell line, HCC-1806. RT-qPCR analysis showed that levels of proapoptotic genes (Bax, caspase-3, caspase-7, and Fas) were considerably increased in the MW-19 group relative to the control group, while those of antiapoptotic factors (Bcl-2, C-MYC) were dramatically decreased. Consistently, Bax, caspase-3, and caspase-7 were significantly induced after MW-19 treatment, while levels of phosphorylated (p-)AKT, p-PI3K, p-ERK, and the antiapoptotic protein, Bcl-2, were clearly diminished, and the P38 MAPK signaling pathway was activated. Furthermore, P38 pharmacological inhibitors abrogated MW-19-induced apoptosis. Together, our findings indicate that MW-19 exerts antitumor effects by targeting PI3K/AKT and ERK/P38 signaling pathways. Apoptosis ; Triple-negative breast cancer ; Cancer research ; Chemistry ; Derivative (finance) ; Breast cancer ; Human breast ; Cancer ; Biology ; Biochemistry ; Genetics Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Synthesis and Biological Evaluation
Authors: Siddaram Nadigar | Rohith Gattu | S. R. Ramesh | Rekha N. Dharmappa | Vijendra Kumar Nanjundaswamy | R. Suhas
Source: Future Medicinal Chemistry (article, 2024-09-12)
Field: Chemistry — Organic Chemistry

A novel class of potent antiangiogenic and antioxidant pyrazoles: synthesis, bioactivity, docking and ADMET studies <b>Aim:</b> Angiogenesis is the hallmark of cancer progression driven by VEGF/VEGFR-2 signalling pathway, inhibition of which could be a solution to tackle the progression of tumour cells and thus arresting their growth.<b>Materials & methods:</b> A novel class of pyrazoles was synthesized using arginine and dibromo ketones. Antiangiogenic activity was performed by <i>in vivo</i> yolk sac method. Antioxidant activity was evaluated by hydroxyl and superoxide radical scavenging assays. Docking studies were performed to determine the pyrazoles' binding potential with VEGFR-2 receptor and VEGF tyrosine kinase. ADMET properties were calculated using SwissADME and admetSAR for drug-likeness.<b>Results:</b> Compounds <b>5a-e</b> showed significant antiangiogenic effects. Compound <b>5f</b> exhibited effective hydroxyl and superoxide radical scavenging activities. Docking results confirmed the potential binding efficiency with VEGFR-2 receptor over VEGF tyrosine kinase, thus, functioning as competitive-inhibitors. ADMET studies revealed that the compounds possess favourable drug-like qualities.<b>Conclusion:</b> This study presents a novel class of pyrazoles as promising antioxidant and antiangiogenic agents with favourable drug-likeness properties. Docking (animal) ; Chemistry ; Antioxidant ; Pharmacology ; Combinatorial chemistry ; Computational biology ; Biochemistry ; Stereochemistry ; Biology ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Hacer Pi̇r Gümüş
Source: Annals of Proteomics and Bioinformatics (article, 2024-06-10)
Field: Chemistry — Organic Chemistry

Benzothiazole-derived Compound with Antitumor Activıiy: Molecular Structure Determination Using Density Functional Theory (Dft) Method The Gaussian computational chemistry software package was employed to investigate the molecular structure and energetics of benzothiazole, a compound known for its anti-tumor properties. Density functional theory (DFT) calculations were conducted using the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) method, coupled with the LanL2DZ basis set. Molecular structure optimization was carried out to determine the most stable configurations of the benzothiazole compound. Furthermore, thorough analyses of molecular orbital energies, molecular properties, and molecular electrostatic potential surface maps were performed on the optimized molecular system. Our current research suggests that the compound 2-(4-aminophenyl) benzothiazole, containing benzothiazole, maybe a potential drug candidate for free radical species on cells due to its anti-cancer properties. Benzothiazole ; Density functional theory ; Combinatorial chemistry ; Materials science ; Computer science ; Computational chemistry ; Chemistry ; Organic chemistry Free Radicals and Antioxidants ; Synthesis and biological activity ; Metal complexes synthesis and properties
Authors: Fen Wang | Lu-Yu Liu | Shasha Cui | Ting‐Ting Li | Xiaomeng Yang | Zhijuan Liu | Yanyong Wang
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Atomically precise nickel-sulfur clusters for efficient electrochemical 2,5-hydroxymethylfurfural oxidation Nickel sulfide exhibits excellent catalytic activity in the electrochemical 2,5-hydroxymethylfurfural oxidation reaction (HMFOR). However, due to the polydispersity of nanoparticles, it is difficult to establish a clear structure–activity relationship at the atomic level. In this work, we have successfully synthesized atomically precise Ni<sub>6</sub>(PET)<sub>12</sub> and Ni<sub>4</sub>(PET)<sub>8</sub> clusters (PET: 2-phenylethanethiol) for HMFOR. Ni<sup>2+</sup> and S<sup>2−</sup> with atomic ratio of 1:2 was mainly existed in Ni<sub>6</sub>(PET)<sub>12</sub> and Ni<sub>4</sub>(PET)<sub>8</sub> to form Ni–S bond. The electrochemical test results have suggested both Ni<sub>6</sub>(PET)<sub>12</sub> and Ni<sub>4</sub>(PET)<sub>8</sub> displayed outstanding electrocatalytic ability for HMFOR. The Ni<sub>6</sub>(PET)<sub>12</sub> exhibited better electrocatalytic ability than Ni<sub>4</sub>(PET)<sub>8</sub> with higher current density, lower overpotential and faster reaction kinetics. The superior electrochemical ability of Ni<sub>6</sub>(PET)<sub>12</sub> may be due to the enhanced adsorption towards HMF molecule with strong interaction towards hydroxyl group and furan ring. Moreover, it found that the Ni<sup>2+</sup> species in Ni<sub>6</sub>(PET)<sub>12</sub> could rapidly oxidized into Ni<sup>3+</sup> species, which could spontaneously capture electron and proton from HMF for oxidation. The theoretical calculation demonstrated that the Ni<sub>6</sub>(PET)<sub>12</sub> process lower free energy barrier than Ni<sub>4</sub>(PET)<sub>8</sub> to display excellent electrocatalytic performance. This work is of great significance for designing efficient electrocatalysts for HMFOR. 5-hydroxymethylfurfural ; Nickel ; Sulfur ; Electrochemistry ; Chemistry ; Materials science ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Catalysis ; Metallurgy ; Electrode ; Organic chemistry ; Physical chemistry Polyoxometalates: Synthesis and Applications ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Qais Abualassal | Zead Abudayeh | Manal Al-Najdawi | Samer Hasan Hussein‐Al‐Ali
Source: Tropical Journal of Pharmaceutical Research (article, 2024-05-10)
Field: Chemistry — Organic Chemistry

Glycan synthesis: An update Carbohydrate synthesis presents several challenges due to the intricate nature of molecules and their complex structures. Since certain pathogens are difficult to culture in the laboratory under some circumstances, and the isolation of glycans in pure structural forms is an arduous undertaking, the medicinal chemistry approach offers a fascinating and attractive option. The efforts being made to develop an automated system for oligosaccharide synthesis are expected to produce immense effects and revolutionize the understanding of the role of carbohydrates in biological systems. Glycovaccines aid in saving millions of lives around the world annually by protecting children and adults from bacterial infections. These vaccines further expand the therapeutic armamentarium against several microbial infectious diseases. This review highlights the different clinical applications of glycan and the progress made in their synthetic process. Glycan ; Chemistry ; Computational biology ; Computer science ; Combinatorial chemistry ; Biochemical engineering ; Biology ; Biochemistry ; Engineering Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research
Authors: Cecilia Salinas-Fuentes | A. G. Hernández | J.C. Cheang-Wong | Yuriy Kudriavtsev
Source: Journal of Materials Science Materials in Electronics (article, 2024-09-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modified nanosphere lithography: application to the fabrication of ordered arrays of gold nanopyramids Abstract In this work a modified approach to improve the capabilities of nanosphere lithography was performed to obtain ordered arrays of gold nanopyramids that can be used as Surface-Enhanced Raman Scattering (SERS) substrates. Specifically, shadow sphere lithography in combination with nanosphere lithography was used to fabricate metallic nanostructures of different sizes starting from the same mask of silica microspheres. An extensive study of the obtained samples with scanning electron microscopy, atomic force microscopy and Raman characterizations confirms that indeed this modification of the standard nanosphere lithography is an excellent candidate to produce ordered arrays of Au nanopyramids with good control on their geometric properties. Rhodamine 6G dye was used as a probe molecule to test our SERS substrates. These features can be used in turn to optimize the SERS substrates for several potential applications. Remarkably, it is shown that by this simple technique one can achieve enhancement factors and detection capabilities of dyes that are comparable with those obtained by using more sophisticated techniques as proposed recently in the literature. Materials science ; Nanosphere lithography ; Fabrication ; Lithography ; Nanotechnology ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Nanofabrication and Lithography Techniques ; Plasmonic and Surface Plasmon Research
Authors: Akshada Amit Koparde | Rutuja S Patil | Shraddha D Patil | A. A. Patil | N. R. Gonewar V. B. Jadhav
Source: International Journal of Pharmaceutical Quality Assurance (article, 2024-03-25)
Field: Chemistry — Organic Chemistry

Exploring the Binding Affinity and Molecular Interactions: A Comprehensive Study on the Molecular Docking of Benzimidazole Derivatives The aim of this research work was to study the comparative binding affinities of benzimidazole derivatives (2-methyl-1H-benzo[d]imidazole and 2-phenyl benzimidazole) against COX, LOX, and estrogen receptor. Benzimidazole stands as a vital heterocyclic aromatic organic molecule, playing a pivotal role in medicinal chemistry due to its essential pharmacophore and structural significance. The three-dimensional structures of COX, LOX, and the estrogen receptor were sourced from the PDB database. Concurrently, the structures of the benzimidazole derivatives, namely 2-methyl-1H-benzo[d]imidazole and 2-phenyl benzimidazole, were obtained from the PubChem database. Docking studies were conducted using the PyRx software. A total of nine modes for each receptor were generated, and 2E77 was selected as the best dock. The docking result shows that the interaction of 2-methyl-1H-benzo[d]imidazole with E77 has the highest binding energy. A total of nine modes for each receptor were generated, and 1CX2 was selected as the best dock. The docking result shows that the interaction of 2-phenyl benzimidazole with 1CX2 has the highest binding energy. The in-silico studies show that 2-phenyl benzimidazole has more binding energy with receptors as compared to 2-methyl-1H-benzo[d]imidazole. Benzimidazole ; Docking (animal) ; Computational biology ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biology ; Medicine ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Z. W. Ge | Chao‐Hsien Chu | Cong Wang | Ruchun Li | Jingwei Li | San Ping Jiang
Source: Science for energy and environment. (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Recent Progress on Layered Double Hydroxides for Electrocatalytic Small Molecules Oxidation to Synthesize High-Value Chemicals and Degrade Pollutants Researchers worldwide are developing innovative luminescent systems with exceptional features like high sensitivity. Luminescent frameworks based on aggregation-induced emission (AIE) have emerged as promising candidates for various applications. Over the past decade, porous materials like metal-organic cages (MOCs) incorporating AIE luminogens (AIEgens) have demonstrated exceptional performance. Chirality plays a significant role in specific non-racemic luminescent systems, particularly circularly polarized luminescence (CPL). Chiral organic materials coordinated with metals, including MOCs, have gained importance as they combine organic ligands and coordination-bonded metal centers, enabling the design of novel structures with CPL. These materials have shown exciting potential applications in fields like CPL-OLED, chiral recognition, and sensing. This review article provides an overview of the recent progress in emissive porous materials, specifically MOCs, and their possible applications. Additionally, the review focuses on the recent progress in AIEgen-based cages, CPL-active cages, and non-AIEgen-based cages, their practical applications in sensing and enantioselectivity, and future prospects. Key challenges in AIE-based POCs and MOCs include limited stability, affecting their use in wide-surface thin films, and the need to understand molecular structure and topology impacts. Future efforts should enhance luminescence efficiency and explore applications in chiral sensing, supramolecular assemblies, bioimaging, and optoelectronics, driving innovation in smart materials. Luminescence ; Chirality (physics) ; Layered double hydroxides ; Supramolecular chemistry ; Small molecule ; Metal-organic framework ; Molecule Layered Double Hydroxides Synthesis and Applications ; Catalytic Processes in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: İbrahim Evren Kıbrız | Mehmet Yakan
Source: DergiPark (Istanbul University) (article, 2024-04-05)
Field: Chemistry — Organic Chemistry

Synthesis and Activity Studies of Active Pharmaceutical Substances That Can Be Used in Cancer Treatment by Yozgat Bozok University Department of Chemistry Cancer treatment involves a range of treatments aimed at stopping or slowing the uncontrolled growth of abnormal cells in the body. These methods include surgical intervention, radiotherapy, chemotherapy, targeted drugs, and immunotherapy. Cancer treatment can be applied depending on the patient&#039;s type, stage, and general health condition. A multidisciplinary approach is taken during cancer treatment, which requires oncologists, surgeons, radiation specialists, and other healthcare professionals to work together. Treatment aims to destroy or control cancer cells, minimize side effects, and improve the patient&#039;s quality of life. In this article, Yozgat Bozok University&#039;s Department of Chemistry will provide information about the synthesis and activity studies of active pharmaceutical substances that can be used in cancer treatment Chemistry ; Combinatorial chemistry Inorganic and Organometallic Chemistry ; Synthesis and biological activity