jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mohammad Aarabi | Daniel Aranda | Samira Gholami | Santosh Kumar Meena | Frédéric Lerouge | Yann Bretonnière | İlke Gürol | Patrice L. Baldeck | Stéphane Parola | Fabienne Dumoulin | Javier Cerezo | Marco Garavelli | Fabrizio Santoro | Ivan Rivalta
Source: Journal of Chemical Theory and Computation (article, 2023-08-29)
Field: Materials Science — Materials Chemistry

Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes A quantum-classical protocol that incorporates Jahn-Teller vibronic coupling effects and cluster analysis of molecular dynamics simulations is reported, providing a tool for simulations of absorption spectra and ultrafast nonadiabatic dynamics in large molecular photosystems undergoing aggregation in solution. Employing zinc phthalocyanine dyes as target systems, we demonstrated that the proposed protocol provided fundamental information on vibronic, electronic couplings and thermal dynamical effects that mostly contribute to the absorption spectra lineshape and the fluorescence quenching processes upon dye aggregation. Decomposing the various effects arising upon dimer formation, the structure-property relations associated with their optical responses have been deciphered at atomistic resolution. Absorption (acoustics) ; Chemical physics ; J-aggregate ; Chemistry ; Fluorescence ; Ultrafast laser spectroscopy ; Phthalocyanine ; Quenching (fluorescence) ; Absorption spectroscopy ; Quantum ; Molecular physics ; Characterization (materials science) ; Molecular dynamics ; Zinc ; Photochemistry ; Materials science ; Computational chemistry ; Nanotechnology ; Physics ; Spectroscopy ; Molecule ; Optics ; Quantum mechanics Porphyrin and Phthalocyanine Chemistry ; Spectroscopy and Quantum Chemical Studies ; Photosynthetic Processes and Mechanisms
Authors: Steven L. Larson | John H. Ballard | Kauri A. Runge | Huimin Zhang | Benjamin Breland | Zachary H. Nick | Charles Weiss | Fengxiang X. Han
Source: Carbohydrate Polymer Technologies and Applications (article, 2023-04-18)
Field: Materials Science — Biomaterials

Adsorption and characterization of exopolysaccharides from Rhizobium tropici on clay minerals Exopolysaccharides (EPS) are extracellular macromolecular carbohydrate polymers secreted by microorganisms. EPS significantly improves soil structure, fertility and decreases erosion. Montmorillonite and kaolinite are two major clay minerals in soil. Interaction of EPS with clay minerals is important for understanding mechanisms of soil microaggregate and maintaining soil nutrients. The objectives of this study were to investigate mechanisms of EPS from Rhizobium tropici interaction with these clays and their adsorption capacity. Results show that EPS adsorption on clays were better described with Langmuir than Freundlich models, but kinetics followed the parabolic diffusion model. This suggested that EPS adsorption occurred on both surface and interlayers of montmorillonite as controlled by diffusion processes. The maximum adsorption capacity of EPS on montmorillonite and kaolinite were 236.4 mg/g and 168.6 mg/g, respectively. After initial adsorption of EPS on montmorillonite, the d-spacing was slightly increased, but further increase in EPS adsorption significantly decreased the d-spacing. This indicated the partial entrance of EPS into interlayers of montmorillonite, but high EPS presence possibly dehydrated metal ions within interlayers, shrinking montmorillonite. Thus, the current study provides an insight understanding of mechanisms of EPS from Rhizobium tropici interaction with clay minerals. Montmorillonite ; Adsorption ; Kaolinite ; Extracellular polymeric substance ; Chemistry ; Clay minerals ; Langmuir ; Chemical engineering ; Environmental chemistry ; Mineralogy ; Geology ; Organic chemistry ; Bacteria Clay minerals and soil interactions ; Legume Nitrogen Fixing Symbiosis ; Polymer-Based Agricultural Enhancements
Authors: Rundao Chen | Liangying Li | David H. Olson | Lidong Guo | Lihang Chen | Qiwei Yang | Qianqian Xu | Zhiguo Zhang | Qilong Ren | Jing Li | Zongbi Bao
Source: Small (article, 2023-02-17)
Field: Chemistry — Inorganic Chemistry

Sequential Separation of Linear, Mono‐, and Di‐Branched Hexane Isomers on a Robust Coordination Polymer with Nonbonding Flexibility Efficient separation of hexane isomers is a crucial process for upgrading gasoline. Herein, the sequential separation of linear, mono-, and di-branched hexane isomers by a robust stacked 1D coordination polymer termed as Mn-dhbq ([Mn(dhbq)(H<sub>2</sub> O)<sub>2</sub> ], H<sub>2</sub> dhbq = 2,5-dihydroxy-1,4-benzoquinone) is reported. The interchain space of the activated polymer is of optimal aperture size (5.58 Å) that could exclude 2,3-dimethylbutane, while the chain structure can discriminate n-hexane with high capacity (1.53 mmol g<sup>-1</sup> at 393 K, 6.67 kPa) by high-density open metal sites (5.18 mmol g<sup>-1</sup> ). With the temperature- and adsorbate-dependent swelling of interchain spaces, the affinity between 3-methylpentane and Mn-dhbq can be deliberately controlled from sorption to exclusion, and thus a complete separation of ternary mixture can be achieved. Column breakthrough experiments confirm the excellent separation performance of Mn-dhbq. The ultrahigh stability and easy scalability further highlight the application prospect of Mn-dhbq for separation of hexane isomers. Hexane ; Ternary operation ; Polymer ; Sorption ; Materials science ; Separation process ; Heptane ; Structural isomer ; Propane ; Chemical engineering ; Physical chemistry ; Chemistry ; Organic chemistry ; Chromatography ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Covalent Organic Framework Applications
Authors: J. Luis López‐Miranda | F. Mares-Briones | Gustavo A. Molina | Marlén Alexis González-Reyna | Isaac Velázquez‐Hernández | Beatriz Liliana España‐Sánchez | Rodolfo Silva | Rodrigo Esparza | Miriam Estévez
Source: Marine Drugs (article, 2023-05-13)
Field: Materials Science — Materials Chemistry

Sargassum natans I Algae: An Alternative for a Greener Approach for the Synthesis of ZnO Nanostructures with Biological and Environmental Applications In this work, the influence of the <i>Sargassum natans I</i> alga extract on the morphological characteristics of synthesized ZnO nanostructures, with potential biological and environmental applications, was evaluated. For this purpose, different ZnO geometries were synthesized by the co-precipitation method, using <i>Sargassum natans I</i> alga extract as stabilizing agent. Four extract volumes (5, 10, 20, and 50 mL) were evaluated to obtain the different nanostructures. Moreover, a sample by chemical synthesis, without the addition of extract, was prepared. The characterization of the ZnO samples was carried out by UV-Vis spectroscopy, FT-IR spectroscopy, X-ray diffraction, and scanning electron microscopy. The results showed that the <i>Sargassum</i> alga extract has a fundamental role in the stabilization process of the ZnO nanoparticles. In addition, it was shown that the increase in the <i>Sargassum</i> alga extract leads to preferential growth and arrangement, obtaining well-defined shaped particles. ZnO nanostructures demonstrated significant anti-inflammatory response by the in vitro egg albumin protein denaturation for biological purposes. Additionally, quantitative antibacterial analysis (AA) showed that the ZnO nanostructures synthesized with 10 and 20 mL of extract demonstrated high AA against Gram (+) <i>S. aureus</i> and moderate AA behavior against Gram (-) <i>P. aeruginosa</i>, depending on the ZnO arrangement induced by the <i>Sargassum natans I</i> alga extract and the nanoparticles' concentration (ca. 3200 µg/mL). Additionally, ZnO samples were evaluated as photocatalytic materials through the degradation of organic dyes. Complete degradation of both methyl violet and malachite green were achieved using the ZnO sample synthesized with 50 mL of extract. In all cases, the well-defined morphology of ZnO induced by the <i>Sargassum natans I</i> alga extract played a key role in the combined biological/environmental performance. Sargassum ; Algae ; Nanotechnology ; Nanostructure ; Blue green algae ; Biochemical engineering ; Chemistry ; Biology ; Botany ; Materials science ; Engineering ; Cyanobacteria Nanoparticles: synthesis and applications ; Marine and Coastal Ecosystems
Authors: Yuxing Liang | Benjamin T. Diroll | Kae-Lin Wong | Samantha M. Harvey | Michael R. Wasielewski | Wee‐Liat Ong | Richard D. Schaller | Jonathan A. Malen
Source: Nano Letters (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Differentiating Thermal Conductances at Semiconductor Nanocrystal/Ligand and Ligand/Solvent Interfaces in Colloidal Suspensions Infrared-pump, electronic-probe (IPEP) spectroscopy is used to measure heat flow into and out of CdSe nanocrystals suspended in an organic solvent, where the surface ligands are initially excited with an infrared pump pulse. Subsequently, the heat is transferred from the excited ligands to the nanocrystals and in parallel to the solvent. Parallel heat transfer in opposite directions uniquely enables us to differentiate the thermal conductances at the nanocrystal/ligand and ligand/solvent interfaces. Using a novel solution to the heat diffusion equation, we fit the IPEP data to find that the nanocrystal/ligand conductances range from 88 to 135 MW m<sup>-2</sup> K<sup>-1</sup> and are approximately 1 order of magnitude higher than the ligand/solvent conductances, which range from 7 to 26 MW m<sup>-2</sup> K<sup>-1</sup>. Transient nonequilibrium molecular dynamics (MD) simulations of nanocrystal suspensions agree with IPEP data and show that ligands bound to the nanocrystal by bidentate bonds have more than twice the per-ligand conductance as those bound by monodentate bonds. Nanocrystal ; Ligand (biochemistry) ; Chemical physics ; Chemistry ; Colloid ; Excited state ; Solvent ; Quantum dot ; Materials science ; Physical chemistry ; Crystallography ; Nanotechnology ; Atomic physics ; Organic chemistry Quantum Dots Synthesis And Properties ; Molecular Junctions and Nanostructures ; Spectroscopy and Quantum Chemical Studies
Authors: Xiaoyu Li | Penghui Li | Wei Chen | Jianpeng Ren | Wenjuan Wu
Source: Materials (article, 2023-06-08)
Field: Materials Science — Biomaterials

Preparation and Adsorption Properties of Lignin/Cellulose Hydrogel With the development of global industry, industrial wastewater pollution has caused serious environmental problems, and the demand for green and sustainable adsorbents is increasingly strong in the society. In this article, lignin/cellulose hydrogel materials were prepared using sodium lignosulfonate and cellulose as raw materials and 0.1% acetic acid solution as a solvent. The results showed that the optimal adsorption conditions for Congo red were as follows: an adsorption time of 4 h, a pH value of 6, and an adsorption temperature of 45 °C. The adsorption process was in line with the Langmuir isothermal model and a quasi-second-order kinetic model, which belonged to single molecular layer adsorption, and the maximum adsorption capacity was 294.0 mg/g. The optimal adsorption conditions for Malachite green were as follows: an adsorption time of 4 h, a pH value of 4, and an adsorption temperature of 60 °C. The adsorption process was consistent with the Freundlich isothermal model and a pseudo-second-order kinetic model, which belonged to the chemisorption-dominated multimolecular layer adsorption with the maximum adsorption capacity of 129.8 mg/g. Adsorption ; Cellulose ; Lignin ; Freundlich equation ; Chemistry ; Chemisorption ; Langmuir ; Malachite green ; Chemical engineering ; Langmuir adsorption model ; Isothermal process ; Inorganic chemistry ; Materials science ; Organic chemistry ; Thermodynamics Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Adsorption and biosorption for pollutant removal
Authors: Panpan Liu | Jiafei Lyu | Peng Bai
Source: Molecules (article, 2023-02-26)
Field: Chemistry — Inorganic Chemistry

One-Step Synthesis of Al-Doped UiO-66 Nanoparticle for Enhanced Removal of Organic Dyes from Wastewater In this study, a series of Al-doped metal-organic frameworks (Al<sub>x</sub>Zr<sub>(1-x)</sub>-UiO-66) were synthesized through a one-step solvothermal method. Various characterization techniques, including X-ray diffraction, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, and N<sub>2</sub> sorption measurement, suggested that the Al doping was uniform and barely influenced the crystallinity, chemical stability, and thermal stability of the materials. Two cationic dyes, safranine T (ST) and methylene blue (MB), were selected for investigating the adsorption performances of Al-doped UiO-66 materials. Al<sub>0.3</sub>Zr<sub>0.7</sub>-UiO-66 exhibited 9.63 and 5.54 times higher adsorption capacities than UiO-66, 498 mg/g and 251 mg/g for ST and MB, respectively. The improved adsorption performance can be attributed to π-π interaction, hydrogen bond, and the coordination between the dye and Al-doped MOF. The pseudo-second-order and Langmuir models explained the adsorption process well, which indicated that the dye adsorption on Al<sub>0.3</sub>Zr<sub>0.7</sub>-UiO-66 mostly occurred through chemisorption on homogeneous surfaces. A thermodynamic study indicated the adsorption process was spontaneous and endothermic. The adsorption capacity did not decrease significantly after four cycles. Adsorption ; Chemisorption ; Sorption ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; X-ray photoelectron spectroscopy ; Crystallinity ; Endothermic process ; Thermal stability ; Materials science ; Hydrogen bond ; Inorganic chemistry ; Chemistry ; Solvothermal synthesis ; Chemical engineering ; Nuclear chemistry ; Physical chemistry ; Organic chemistry ; Molecule ; Crystallography Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: M. S. A. El‐Gaby | Yousry A. Ammar | Mostafa A. Ismail | Ahmed Ragab | Moustafa S. Abusaif
Source: Heterocyclic Communications (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, and biological target prediction of novel 1,3-dithiolo[4,5- <i>b</i> ]quinoxaline and thiazolo[4,5- <i>b</i> ]quinoxaline derivatives Abstract Quinoxalines are a family of nitrogen-based heterocyclic compounds that have garnered much interest because of their wide range of applications. 2,3-Dichloroquinoxaline is an aromatic molecule that frequently serves as a synthetic intermediate in materials science, pharmaceuticals, and organic chemistry. 1,3-Dithiolo[4,5- b ]quinoxaline derivatives 8a–c and thiazolo[4,5- b ]quinoxaline derivatives 11a,b were synthesized by the reaction of 2,3-dichloro-6-sulfonyl quinoxaline derivative 5 with 1,3-binucleophiles. Moreover, 1,3-dithiolo[4,5- b ]quinoxalin2-ylidene derivatives 8a–c were obtained by treating 2,3-dichloro-6-sulfonyl quinoxaline derivative 5 with potassium salts of hydrazonodithioates 7a–c at room temperature. Additionally, 2,3-dichloroquinoxaline derivative 5 was reacted with thioureas 9a,b in 1,4-dioxane to yield 6-(pyrrolidin-1-yl sulfonyl)thiazolo[4,5- b ]quinoxalin-2(3 H )-imines 11a,b rather than thiazolo[5,4- b ]quinoxaline 10 . Elemental analysis, infrared spectroscopy, 1 H NMR, 13 C NMR, and mass spectroscopy were used to confirm the structures of the newly synthesized compounds. Finally, we used artificial intelligence to perform biological evaluation via predicting the possible molecular targets and antimicrobial activity of the designed derivative. The results showed good bacterial activity, weak fungal potency, and potential biological targets. Quinoxaline ; Chemistry ; Sulfonyl ; Derivative (finance) ; Yield (engineering) ; Nuclear magnetic resonance spectroscopy ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity
Authors: Federica De Gaetano | Fatima Margani | Vincenzina Barbera | Valeria D’Angelo | Maria Paola Germanò | Venerando Pistarà | Cinzia Anna Ventura
Source: Pharmaceutics (article, 2023-08-26)
Field: Materials Science — Biomaterials

Characterization and In Vivo Antiangiogenic Activity Evaluation of Morin-Based Cyclodextrin Inclusion Complexes Morin (MRN) is a natural compound with antiangiogenic, antioxidant, anti-inflammatory, and anticancer activity. However, it shows a very low water solubility (28 μg/mL) that reduces its oral absorption, making bioavailability low and unpredictable. To improve MRN solubility and positively affect its biological activity, particularly its antiangiogenic activity, in this work, we prepared the inclusion complexes of MNR with sulfobutylether-<i>β</i>-cyclodextrin (SBE-<i>β</i>-CD) and hydroxypropyl-<i>β</i>-cyclodextrin (HP-<i>β</i>-CD). The inclusion complexes obtained by the freeze-drying method were extensively characterized in solution (phase-solubility studies, UV-Vis titration, and NMR spectroscopy) and in the solid state (TGA, DSC, and WAXD analysis). The complexation significantly increased the water solubility by about 100 times for MRN/HP-<i>β</i>-CD and 115 times for MRN/SBE-<i>β</i>-CD. Furthermore, quantitative dissolution of the complexes was observed within 60 min, whilst 1% of the free drug dissolved in the same experimental time. <sup>1</sup>H NMR and UV-Vis titration studies demonstrated both CDs well include the benzoyl moiety of the drug. Additionally, SBE-<i>β</i>-CD could interact with the cinnamoyl moiety of MRN too. The complexes are stable in solution, showing a high value of association constant, that is, 3380 M<sup>-1</sup> for MRN/HP-<i>β</i>-CD and 2870 M<sup>-1</sup> for MRN/SBE-<i>β</i>-CD. In vivo biological studies on chick embryo chorioallantoic membrane (CAM) and zebrafish embryo models demonstrated the high biocompatibility of the inclusion complexes and the effective increase in antiangiogenic activity of complexed MRN with respect to the free drug. Cyclodextrin ; In vivo ; Morin ; Chemistry ; Inclusion (mineral) ; Characterization (materials science) ; Pharmacology ; Biochemistry ; Medicine ; Nanotechnology ; Biology ; Materials science ; Biotechnology ; Mineralogy ; Pathology Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Proteoglycans and glycosaminoglycans research
Authors: Sareshma Sudhesh Dev | Reyhaneh Farghadani | Syafiq Asnawi Zainal Abidin | Iekhsan Othman | Rakesh Naidu
Source: Journal of Functional Foods (article, 2023-10-20)
Field: Chemistry — Organic Chemistry

Flavonoids as receptor tyrosine kinase inhibitors in lung cancer Flavonoids are polyphenolic compounds with promising anti-cancer properties, as well as low toxicity and high potency. Based on recent research, a potential mechanism of flavonoids appear to be via receptor tyrosine kinase (RTK) inhibition. RTKs are important cell surface proteins that are commonly dysregulated in cancers particularly lung cancer, which is the leading cause of cancer-related deaths. In this review, we outlined common RTK aberrations in lung cancer followed by how selected flavonoids target these RTKs and downstream signalling pathways such as MAPK, PI3K/Akt, JAK/STAT, etc. Next, we summarised combination treatments involving flavonoids and RTK inhibitors (RTKIs) in lung cancer models. The evidence suggests that RTK inhibition may be a key mechanism of flavonoids. Secondly, using flavonoids in combination with RTKIs exhibited higher suppression of tumour growth and metastasis compared to individual treatments. The possible interaction between RTKIs and flavonoids could also have important implications for lung cancer treatment strategies. Receptor tyrosine kinase ; Lung cancer ; Cancer research ; MAPK/ERK pathway ; Cancer ; Tyrosine kinase ; Metastasis ; PI3K/AKT/mTOR pathway ; Pharmacology ; Cancer cell ; Kinase ; Biology ; Signal transduction ; Medicine ; Biochemistry ; Internal medicine Synthesis and biological activity ; Chromatography in Natural Products ; Flavonoids in Medical Research
Authors: Sara M. Emam | Samir M. El Rayes | Ibrahim A. I. Ali | Hamdy A. M. Soliman | Mohamed S. Nafie
Source: BMC Chemistry (article, 2023-07-27)
Field: Chemistry — Organic Chemistry

Synthesis of phthalazine-based derivatives as selective anti-breast cancer agents through EGFR-mediated apoptosis: in vitro and in silico studies The parent 2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-acetohydrazide (4) has twenty-nine compounds. The starting material for their corresponding mono, dipeptides and reactions with active methylene compounds were produced by chemoselective N-alkylation of 4-Benzyl-2H-phthalazin-1-one (2) with ethyl chloroacetate to afford (4-benzyl-1-oxo-1H-phthalazin-2-yl) methyl acetate (3). The ester 3 was hydrazinolyzed to give hydrazide 4, then azide 5 coupled with amino acid ester hydrochloride and/or amines to produce several monopeptides, then the methyl (2-(4-benzyl-1-oxophthalazin-2(1H)-yl) acetyl) glycinate (7a) was hydrazinolyzed to produce corresponding hydrazide 2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2-hydrazineyl-2-oxo ethyl) acetamide (8a). The hydrazide 8a under azide coupling method was coupled with amino acid ester hydrochloride and/or amines to produce several dipeptides, and the hydrazide 8a was also condensed and/or cyclized with several carbonyl compounds. The cytotoxicity of the synthesized compounds was tested using MTT assay, as well as apoptosis-induction through EGFR inhibition. Compounds 11d, 12c and 12d exhibited potent cytotoxic activities with IC<sub>50</sub> values of 0.92, 1.89 and 0.57 μM against MDA-MB-231 cells compared to Erlotinib (IC<sub>50</sub> = 1.02 μM). Interestingly compound 12d exhibited promising potent EGFR inhibition with an IC<sub>50</sub> value 21.4 nM compared to Erlotinib (IC<sub>50</sub> = 80 nM). For apoptosis, compound 12d induced apoptosis in MDA-MB-231 cells by 64.4-fold (42.5% compared to 0.66 for the control); hence, this compound may serve as a potential target-oriented anti-breast cancer agent. These results agreed with the molecular docking studies that highlighted the binding disposition of compound 12d towards EGFR protein. Hence, compound 12d may serve as a potential and selective anti-breast cancer agent. Chemistry ; Hydrazide ; IC50 ; Phthalazine ; Acetamide ; Erlotinib ; Hydrochloride ; Cytotoxicity ; Docking (animal) ; Stereochemistry ; In vitro ; Medicinal chemistry ; Organic chemistry ; Biochemistry ; Receptor ; Epidermal growth factor receptor Click Chemistry and Applications ; Synthesis and biological activity ; HER2/EGFR in Cancer Research