jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ke Zhu | Xin Li | Yuwen Chen | Yizhe Huang | Zhiyu Yang | Guoqing Guan | Kai Yan
Source: arXiv (Cornell University) (preprint, 2024-03-26)
Field: Chemistry — Organic Chemistry

Recent advances on the spherical metal oxides for sustainable degradation of antibiotics Due to the permanent harm to human health and ecosystem balance, antibiotic pollution in water has become an important direction of current environmental governance. Spherical metal oxides (SMOs) have been frequently utilized as effective heterogeneous photocatalysts for the efficient degradation of antibiotics due to the unique properties (e.g., strong light absorption ability, high separation efficiency of photo-generated electron hole pairs, and good catalytic activity). This review will firstly focus on summarizing the rational design and synthesis of SMOs with various tuned microstructures such as hollow, porous shell, yolk shell, core shell, and nanoflowers. These structures can expose more active sites, achieve a higher utilization rate of light, enhance the mass transfer efficiency and improve the effective diffusion of reactive oxygen species (ROS). Secondly, this review will mainly analyze the intrinsic relationship between the structure of SMOs and its photocatalytic property, the ability to generate ROS, and the degradation pathway for antibiotics. Moreover, the photocatalytic mechanisms and recent progress of different SMOs catalysts for degrading typical antibiotics are compared in detail. Finally, challenges and prospects of future direction in the development of SMOs for antibiotic degradation are reviewed. It is expected to provide a rational design of SMOs catalysts for efficient photocatalytic degradation of environmental pollutants. Degradation (telecommunications) ; Metal ; Antibiotics ; Materials science ; Nanotechnology ; Biochemical engineering ; Environmental chemistry ; Chemistry ; Computer science ; Metallurgy ; Engineering ; Biochemistry Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Ravindar Lekkala | Yan Hong Ng | Khairul Azreena Bakar | Ahmad Fadhlurrahman bin Ahmad Hidayat | Shevin Rizal Feroz | Saki Raheem | Siti Aishah Hasbullah | Nurul Izzaty Hassan
Source: Sains Malaysiana (article, 2024-08-22)
Field: Chemistry — Organic Chemistry

Synthesis, Molecular Docking and Heme Detoxification of Pyrano[2,3-c]pyrazole-aminoquinoline Hybrids as Potential Antimalarial Agents Malaria, an infectious disease that spreads widely and can kill people, is still a problem for global health. This study adds to the list of possible solutions by making a group of new pyrano[2,3-c]pyrazole-aminoquinoline hybrids. Here, five novel hybrids were synthesized by covalently linking the scaffolds of 4-aminoquinoline and pyrano[2,3-c]pyrazoles via an ethyl linker. Molecular docking was used to study each hybrid's and standard chloroquine ability to bind to Plasmodium falciparum lactate dehydrogenase enzyme (PfLDH), an important enzyme in the parasite's glycolytic pathway. The hybrid compounds had a stronger binding affinity than the standard chloroquine. Compound 4c (-7.79 kcal/mol) and 4d (-7.73 kcal/mol) had strong interactions with PfLDH through hydrogen bonds, hydrophobic interactions, and Van der Waals interactions involving Val-26, Ile-54, Ala-98, Phe-100, Lys-118, Ile-119, and Glu-122. Additionally, the study explored the interaction between five hybrids and hemin, a pivotal component in the heme detoxification pathway of malaria parasites. The isothermal titration calorimetry (ITC) showed that the hybrids had different strengths when binding to hemin. This was because their structures were different. Hybrids 4a and 4b showed a strong affinity for hemin with Ka values of (1.43 ± 0.60) × 106 M-1 and (1.64 ± 0.97) × 106 M-1, respectively, indicating that they might be able to stop the disruption process. In contrast, hybrids 4c, 4d, and 4e interacted with hemin with markedly lower affinities. This study provides insights into the promising antimalarial properties of pyrano[2,3-c]pyrazole-aminoquinoline hybrids. It details their interactions with PfLDH and hemin and offers potential avenues for developing novel therapeutic strategies against malaria. Pyrazole ; Detoxification (alternative medicine) ; Docking (animal) ; Heme ; Chemistry ; Antimalarial Agent ; Combinatorial chemistry ; Hybrid ; Pharmacology ; Stereochemistry ; Biochemistry ; Malaria ; Biology ; Plasmodium falciparum ; Medicine ; Enzyme ; Botany Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity
Authors: Sahil Kohli | Srishti Rawat | Garima Rathee | Shivaji Nagar | Manish Rawat | Vandana Saraswat
Source: ChemistrySelect (article, 2024-11-01)
Field: Chemistry — Organic Chemistry

Advancement in Heterogeneous Catalysts for the Synthesis of Benzothiazole Derivatives Abstract Benzothiazole derivatives, a class of heterocyclic compounds, hold significant relevance in medicinal chemistry, materials science, and agrochemicals due to their diverse biological activities and applications. The conventional synthetic routes often involve harsh conditions and generate significant waste, prompting the exploration of more sustainable approaches. This work offers a comprehensive analysis of the developments in the use of heterogeneous catalysts for the production of benzothiazole derivatives, covering research from 2013 onward. Compared to traditional techniques, heterogeneous catalysts provide improved sustainability, efficiency, and recyclability. The review covers many heterogeneous catalysts and discusses their selectivity, recyclability, and catalytic activity. The utilization of heterogeneous catalysts is noteworthy as it facilitates the synthesis process's overall sustainability by allowing for milder reaction conditions, less environmental effect, and easier catalyst separation and recovery. The potential of heterogeneous catalysis in promoting the production of benzothiazole derivatives and satisfying the increasing need for these substances in various industrial applications is also highlighted. Benzothiazole ; Catalysis ; Combinatorial chemistry ; Chemistry ; Organic chemistry Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Microwave-Assisted Synthesis and Applications
Authors: P. McPherson | Niamh McKenna | Ben M. Johnston
Source: ACS Omega (article, 2024-05-21)
Field: Chemistry — Organic Chemistry

Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one (“Raspberry Ketone”) Evaluated Using a Computational Chemistry Approach Raspberry ketone (RK) is a product of the phenylpropanoid pathway in a variety of plants and is the second most expensive natural flavouring in the world. It is also widely used as a nutritional supplement due to its reported ability to promote lipolysis and fat oxidation in vivo. We have evaluated the thermodynamics of RK using the correlation consistent ccCA-CBS-2 approach which afforded calculation of (inter alia) the enthalpy of formation. To obtain p<i>K</i> <sub>a</sub>, log <i>D</i>, electrode potential, solubility, and reactivity indices, we used TPSS/def2-TZVP geometries followed by single-point energies obtained at the M06-2X/def2-TZVPP level of theory. We obtained Δ<sub>f</sub> <i>H</i> <sup>o</sup> = -299.4 ± 0.17 kJ·mol<sup>-1</sup>; the p<i>K</i> <sub>a</sub> and log<i>D</i> were found to be 9.95 and 1.84, respectively, consistent with chemometric predictions. Using the enthalpy of fusion obtained from theory, we evaluated the aqueous solubility of RK to be in the region of 2.5 mg·mL<sup>-1</sup> which is in agreement with limited literature reports. In terms of reactivity, we obtained a formal electrode potential of 1.29 V (vs SHE) at pH 7.4 and 298.15 K. The HOMO-LUMO energy separation in an aqueous environment was found to be ca. 7.8 eV, suggesting moderate chemical reactivity. Analysis of the frontier molecular orbitals using conceptual density functional theory supported this and revealed a reactivity pattern consistent with the metabolite profile obtained in mammals, namely, a propensity for nucleophilic attack at the carbonyl carbon and electrophilic addition of the benzene ring. Blowing a raspberry ; Ketone ; Chemistry ; Organic chemistry ; Computational chemistry ; Food science Free Radicals and Antioxidants ; Chemical Reactions and Mechanisms ; Plant biochemistry and biosynthesis
Authors: B. Carolina Morales-García | Adriana Pérez‐González | J. Raúl Alvarez‐Idaboy | Annia Galano
Source: Journal of Molecular Modeling (article, 2024-12-27)
Field: Chemistry — Organic Chemistry

Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force Three protocols were used: (i) CADMA-Chem (computer-assisted design of multifunctional antioxidants, based on chemical properties) to quantify ADME (absorption, distribution, metabolism, and excretion) properties, toxicity and synthetic accessibility; (ii) eH-DAMA (electron and hydrogen donating ability map) tool, to identify the derivatives expected to behave as the best antioxidants; (iii) QM-ORSA (quantum mechanics-based test for overall free radical scavenging activity), to calculate the rate constants. Electronic structure calculations were performed with Gaussian 09, at the M05-2X/6-311 + g(d,p) level of theory. Both aqueous and lipid environments were considered using the SMD continuous solvation model. Intrinsic reaction coordinate (IRC) calculations, as implemented in Gaussian 09, were used to obtain the reaction force. Caffeic acid ; Context (archaeology) ; Chemistry ; Thermochemistry ; Antioxidant ; Aqueous solution ; Kinetics ; Computational chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Physical chemistry ; Physics Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Antioxidant Activity and Oxidative Stress
Authors: Linh Dieu Nguyen | Khanh Ha Nguyen | Phat Ngoc Nguyen | Kim Nguyen Tran | Diep Dinh Le | Phuong Hoang Tran | Hai Truong Nguyen
Source: Journal of Chemical Technology & Biotechnology (article, 2024-09-18)
Field: Chemistry — Organic Chemistry

Eco‐friendly approaches for synthesis of indolyl <scp>1<i>H</i></scp>‐pyrroles using rice‐husk‐derived carbonaceous sulfonation as the green catalyst Abstract BACKGROUND Amorphous carbon‐bearing sulfonic acid groups (AC–SO 3 H) are a kind of solid acid that exhibits high acidity and belongs to the new generation of solid acids. The presence of acidic functional groups, including carboxylic acid, phenolic and sulfonic acid groups, allows for several key activities such as strong Brønsted acid properties, high surface area, stability, reusability and recyclability. RESULTS In this work, we synthesized indolyl 1 H ‐pyrroles from indoles, phenylglyoxal monohydrate, 1,3‐diketones and ammonium acetate using rice‐husk‐derived carbonaceous sulfonation (AC–SO 3 H) as a catalyst. We explored the impact of catalyst quantity, reaction time, solvent, mineral acid and temperature in order to determine the optimal reaction conditions. Additionally, indolyl 1 H ‐pyrrole derivatives were also synthesized based on the optimal conditions that were completely investigated, and the structure of these synthetic compounds was characterized by 1 H‐ and 13 C‐nuclear magnetic resonance. CONCLUSION The yield of indolyl 1 H ‐pyrroles was up to 84% in 6 h at 100 °C with the activity of 30 mg AC–SO 3 H. Besides, based on the optimal conditions, 21 indolyl 1 H ‐pyrrole derivatives were formed with the high‐yield and green method. The catalyst could be reused multiple times without a significant decrease in catalytic performance. According to the findings from the experiments, a potential mechanism that included a radical process has been suggested. This eco‐friendly approach provided a straightforward and efficient method to produce a variety of indole–pyrrole conjugates in a single step. © 2024 Society of Chemical Industry (SCI). Chemistry ; Catalysis ; Pyrrole ; Yield (engineering) ; Sulfonic acid ; Husk ; Indole test ; Organic chemistry ; Ammonium acetate ; Nuclear chemistry ; Materials science Synthesis and Characterization of Pyrroles ; Synthesis of Indole Derivatives ; Multicomponent Synthesis of Heterocycles
Authors: Dipesh Kumar Sharma | Surabhi Singh
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2024-03-30)
Field: Chemistry — Organic Chemistry

1,2,3-TRIAZOLE CARBOXAMIDE DERIVATIVES AS NOVEL PROSPECTIVE ANTICANCER AGENTS: SYNTHESIS, CHARACTERIZATION AND &lt;i&gt;IN-SILICO&lt;/i&gt; STUDIES The ongoing and persistent endeavour to discover effective new anticancer medications remains a steadfast objective. Presently, the focus of this research lies in exploring novel substituted derivatives of 1,2,3-triazole carboxamide. A set of novel derivatives of 1,2,3-triazole carboxamide(5a-5n) were successfully synthesized with yields ranging from satisfactory to excellent. These compounds underwent characterization using various analytical methods, such as 1H NMR, 13C NMR, and mass spectrometry. Their cytotoxic potential against four cancer cell lines—HeLa, PANC-1, HCT-116, and A-549—was evaluated in vitro. Notably, compounds 5j, 5i, 5m, and 5f displayed significant anticancer activity. Molecular docking experiments were conducted on the synthesized compounds, revealing strong binding interactions with the active sites of EGFR and CDK4-Cyclin D3. However, out of all the derivatives tested, namely 5i, 5j, 5g, 5f, and 5h, it was observed that these compounds displayed a favourable binding affinity towards both the EGFR and the CDK4-Cyclin D3 active site. The results of the study suggest that the synthesised compounds have potential as agents for cancer therapy. Furthermore, further alterations to the structure of triazole-carboxamide derivatives could lead to the development of effective anticancer drugs. In silico ; Carboxamide ; Combinatorial chemistry ; Chemistry ; Stereochemistry ; Biochemistry Synthesis of Tetrazole Derivatives ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mario Orena | Samuele Rinaldi
Source: Organics (article, 2024-07-02)
Field: Chemistry — Organic Chemistry

Chiral Nonaromatic Nitrogen-Heterocycles by Asymmetric Intramolecular Haloamination and Haloamidation This review deals with the functionalization of double bonds carried out in the presence of a chiral catalyst exploiting the intramolecular attack to haliranium ions by nucleophilic nitrogen of amides or carbamates prepared from achiral aminoalkenes, and the C–N bonds formation leads to highly enantioenriched nonaromatic heterocycles. A range of protocols are reported, emphasizing the synthesis of many natural and biologically active products of pharmacological interest prepared according to this methodology. Intramolecular force ; Chemistry ; Nitrogen ; Stereochemistry ; Organic chemistry Chemical synthesis and alkaloids ; Asymmetric Synthesis and Catalysis ; Axial and Atropisomeric Chirality Synthesis
Authors: Ze Zong | Xuliang Deng | Dong Lin | Yang Xu | Qiuming He | Zhe Ma | De Chen | Chaohe Yang | Xiang Feng
Source: AIChE Journal (article, 2024-08-21)
Field: Materials Science — Materials Chemistry

Shielding effect‐engineered single‐crystalline Ti‐rich nanosized aggregated <scp>TS</scp>‐1 for 1‐hexene epoxidation Abstract Titanosilicate with H 2 O 2 stands out as a highly consequential oxidized catalytic system, prized for its user‐friendly operation, mild conditions, and eco‐friendly attributes. However, a synthesis strategy for large surface area titanosilicalites approaching the theoretical lowest Si/Ti ratio without extra‐framework Ti species remains an ongoing challenge. In this study, we successfully synthesized single‐crystalline Ti‐rich nanosized aggregated TS‐1 by shielding effect with a Si/Ti polymer. This polymer demonstrated effectiveness in restraining TiO 2 species by regulating the proximity of Si/Ti species in Ti‐Diol‐Si polymers. The polymer not only facilitated the synthesis of single‐crystalline Ti‐rich TS‐1 but also exploited the chain length of PEG, functioning as a shielding cage by hydrogen bonds, to synthesize nanosized aggregated TS‐1 (TS‐1‐PEG400). This TS‐1‐PEG400 exhibited superior conversion (~60%), selectivity (~90%), and stability in 1‐hexene epoxidation. This study not only establishes a synthesis pathway for Ti‐rich TS‐1 but also holds the potential to enhance related industrial oxidation reactions involving titanosilicates and H 2 O 2 . 1-Hexene ; Hexene ; Electromagnetic shielding ; Chemistry ; Materials science ; Chemical engineering ; Nanotechnology ; Composite material ; Organic chemistry ; Engineering ; Catalysis ; Ethylene Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Gustav K. H. Wiberg | Rebecca K. Pittkowski | Stefanie Punke | Olivia Aalling‐Frederiksen | Kirsten M. Ø. Jensen | Matthias Arenz
Source: CHIMIA International Journal for Chemistry (article, 2024-05-29)
Field: Chemistry — Electrochemistry

Design and Application of a Gas Diffusion Electrode (GDE) Cell for Operando and In Situ Studies Presented here is an electrochemical three-electrode Gas Diffusion Electrode (GDE) cell tailored for operandoand in situ investigations of electrocatalytic processes, with a particular focus on X-ray scattering studies. The optimized cell is engineered to accommodate the minimal sample-detector distances requisite for comprehensive X-ray total scattering investigations. An in-depth understanding of catalytic processes requires their study under 'working' conditions. Configured as a flow-cell, the setup therefore enables the examination of electrocatalysts under high current densities and associated gas evolution phenomena, particularly pertinent for reactions like the oxygen evolution reaction (OER). Notably, its transparency simplifies cell alignment, troubleshooting, and facilitates scans through the catalyst layer, crucial for background corrections. Demonstrating its versatility, we showcase its utility through Small Angle X-ray Scattering (SAXS), X-ray Diffraction (XRD), and X-ray Pair Distribution Function (PDF) analyses of total scattering data. Electrode ; Gas diffusion electrode ; In situ ; Gaseous diffusion ; Materials science ; Diffusion ; Chemistry ; Nanotechnology ; Analytical Chemistry (journal) ; Environmental chemistry ; Electrochemistry ; Physics ; Physical chemistry ; Thermodynamics ; Organic chemistry Electrochemical Analysis and Applications ; Fuel Cells and Related Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Preethi Parameswaran | Darshan Contractor | Vaishnavi Kalmegh | Bharatkumar Chaudhary | Saumya Kapoor | Satyasheel Sharma | Alok Jain | Amit Shard
Source: ChemistrySelect (article, 2024-09-12)
Field: Chemistry — Organic Chemistry

Computational Design, Chemical Synthesis, and Bioevaluation of Pyrimidinyl‐Indoles for Targeting Breast Cancer Cells Abstract Cancer is a global health challenge, despite significant advancements in research. Addressing this issue, we report the design, synthesis and biological evaluation of pyrimidinyl indoles as potential antineoplastic agents. Pyrimidinyl indoles interact with pyruvate kinase isoform M2 (PKM2), which is commonly overexpressed in oral, lung, breast and colorectal cancers. In silico studies indicated that these molecules are having affinity towards PKM2 and targeting key residues such as Phe26, Leu27, Tyr390, Gln393, Leu394 and Glu397 at the interfacial active site region between the two chains of PKM2. Thereafter compounds were designed, synthesized and characterized using nuclear magnetic resonance (NMR), infrared spectroscopy (IR) and mass spectrometry (MS). This was followed by in vitro screening using cell lines and enzyme‐coupled assays. One of the designed PKM2 inhibitor demonstrated potent anticancer activity against MCF‐7 (Breast Cancer) cells while sparing normal MCF‐10 A breast cells. Molecular dynamics (MD) simulation studies showed that the developed inhibitor stabilized the PKM2 active site over a 100 ns simulation. Breast cancer ; Chemistry ; Cancer research ; Medicine ; Pharmacology ; Cancer ; Internal medicine Synthesis and Biological Evaluation ; Synthesis and biological activity ; Click Chemistry and Applications
Authors: Alexis Hernández-Guadarrama | Mónica Aideé Díaz-Román | Irma Linzaga‐Elizalde | Blanca E. Domínguez-Mendoza | A. Berenice Aguilar‐Guadarrama
Source: Molecules (article, 2024-04-25)
Field: Chemistry — Organic Chemistry

In Silico Analysis: Anti-Inflammatory and α-Glucosidase Inhibitory Activity of New α-Methylene-γ-Lactams The research about α-methylene-γ-lactams is scarce; however, their synthesis has emerged in recent years mainly because they are isosters of α-methylene-γ-lactones. This last kind of compound is structurally most common in some natural products' nuclei, like sesquiterpene lactones that show biological activity such as anti-inflammatory, anticancer, antibacterial, etc., effects. In this work, seven α-methylene-γ-lactams were evaluated by their inflammation and α-glucosidase inhibition. Thus, compounds <i>3-methylene-4-phenylpyrrolidin-2-one</i> (<b>1</b>), <i>3-methylene-4-(p-tolyl)pyrrolidin-2-one</i> (<b>2</b>), <i>4-(4-chlorophenyl)-3-methylenepyrrolidin-2-one</i> (<b>3</b>), <i>4-(2-chlorophenyl)-3-methylenepyrrolidin-2-one</i> (<b>4</b>), <i>5-ethyl-3-methylene-4-phenylpyrrolidin-2-one</i> (<b>5</b>), <i>5-ethyl-3-methylene-4-(p-tolyl)pyrrolidin-2-one</i> (<b>6</b>) and <i>4-(4-chlorophenyl)-5-ethyl-3-methylenepyrrolidin-2-one</i> (<b><i>7</i></b>) were evaluated via in vitro α-glucosidase assay at 1 mM concentration. From this analysis, <b>7</b> exerts the best inhibitory effect on α-glucosidase compared with the vehicle, but it shows a low potency compared with the reference drug at the same dose. On the other side, inflammation edema was induced using TPA (12-<i>O</i>-tetradecanoylphorbol 13-acetate) on mouse ears; compounds <b>1</b>-<b>7</b> were tested at 10 µg/ear dose. As a result, <b>1</b>, <b>3</b>, and <b>5</b> show a better inhibition than indomethacin, at the same doses. This is a preliminary report about the biological activity of these new α-methylene-γ-lactams. In silico ; Inhibitory postsynaptic potential ; Pharmacology ; Chemistry ; Methylene ; Medicine ; Biochemistry ; Medicinal chemistry ; Internal medicine ; Gene Synthesis of β-Lactam Compounds ; Carbohydrate Chemistry and Synthesis ; Synthesis and biological activity
Authors: Andrew R. Brotherton | Shifa Noor Mohamed | Thomas J. Meade
Source: Dalton Transactions (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Synthesis and relaxivity of gadolinium-based DOTAGA conjugated 3-phosphoglycerate The synthesis and characterization of a gadolinium-based contrast agent conjugated to 3-phosphoglycerate (Gd-3PG) are reported. The synthetic steps are optimized to incorporate a selective deprotection strategy for a primary <i>tert</i>-butyl dimethyl silyl (TBS) hydroxyl over a secondary one. The relaxivity of Gd-3PG shows characteristic improvement, likely due to secondary sphere effects and/or an increase in molecular weight (5.39 ± 0.14 mM<sup>-1</sup> s<sup>-1</sup> at 1.4 T and 37 °C). Michaelis-Menten enzymatic kinetics was measured on the modified 3PG-arm and it showed similar activity to the native 3PG metabolite, <i>K</i><sub>m</sub> = 240 ± 30 μM. This agent and future versions of this type of GBCA, which are conjugated to glycolytic metabolites, were designed to monitor <i>in vivo</i> allosteric regulatory events in glycolytic processes. Gadolinium ; Conjugated system ; Chemistry ; Organic chemistry ; Polymer Lanthanide and Transition Metal Complexes ; Medical Imaging Techniques and Applications ; Advanced NMR Techniques and Applications