jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eleonora Cintura | Paulina Faria | Luisa Molari | Luca Barbaresi | Dario D’Orazio | Lina Nunes
Source: Industrial Crops and Products (article, 2023-11-17)
Field: Materials Science — Polymers and Plastics

Characterization of an Arundo donax-based composite: A solution to improve indoor comfort Arundo donax (giant reed or giant cane) is a widely available, perennial, invasive, non-food crop, present worldwide and employed for several uses, including building practices. Considering the increasing demand for sustainable building materials, A. donax can be an efficient solution. This study investigated its properties as a bio-aggregate mixed with a sodium silicate solution as an adhesive. A horizontal analysis that provided a general characterization of the composite was carried out. The results showed that the A. donax-based composite had an apparent density of 517 kg/m³, thermal conductivity of 0.128 W/(m.K), and high hygroscopicity, with a moisture buffering value of 4.33 g/(m² %RH), property that could be both an advantage for indoor comfort and a drawback. The uncommon sound absorption behaviour can be comparable to granular materials, with the highest sound absorption coefficient values, α, between 600 Hz and 700 Hz. Due to the range and the shape of the acoustic absorption property, this material may be helpful in acoustic treatments for speech noise. The mechanical tests defined flexural and compressive strength, respectively, 0.35 N/mm² and 0.9 N/mm², ensuring applicability. Above all, these tests opened new possible solutions for A. donax-based composite production either alone or in combination with other agro-industrial wastes and justified further tests, such as fire resistance and bio-susceptibility. Arundo donax ; Flexural strength ; Composite number ; Noise reduction coefficient ; Raw material ; Materials science ; Compressive strength ; Composite material ; Absorption of water ; Absorption (acoustics) ; Porosity ; Characterization (materials science) ; Tile ; Bulk density ; Pulp and paper industry ; Environmental science ; Biomass (ecology) ; Agronomy ; Soil science ; Chemistry ; Nanotechnology Natural Fiber Reinforced Composites ; Acoustic Wave Phenomena Research ; Hygrothermal properties of building materials
Authors: Xingwang Zhang | Xiaojie Zhang | Yao Duan | Lidan Zhang | Xingjie Ni
Source: Nature Communications (article, 2023-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

All-optical geometric image transformations enabled by ultrathin metasurfaces Image processing plays a vital role in artificial visual systems, which have diverse applications in areas such as biomedical imaging and machine vision. In particular, optical analog image processing is of great interest because of its parallel processing capability and low power consumption. Here, we present ultra-compact metasurfaces performing all-optical geometric image transformations, which are essential for image processing to correct image distortions, create special image effects, and morph one image into another. We show that our metasurfaces can realize binary image transformations by modifying the spatial relationship between pixels and converting binary images from Cartesian to log-polar coordinates with unparalleled advantages for scale- and rotation-invariant image preprocessing. Furthermore, we extend our approach to grayscale image transformations and convert an image with Gaussian intensity profile into another image with flat-top intensity profile. Our technique will potentially unlock new opportunities for various applications such as target tracking and laser manufacturing. Computer vision ; Image processing ; Artificial intelligence ; Binary image ; Computer science ; Top-hat transform ; Grayscale ; Pixel ; Digital image processing ; Feature detection (computer vision) ; Image formation ; Cartesian coordinate system ; Image (mathematics) ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Advanced Materials and Mechanics
Authors: Zhe Li | Xinyuan Zhang | Rundong Ma | Tong Fu | Yan Zeng | C. D. Hu | Yufeng Cheng | Cheng Wang | Yun Wang | Yuhua Feng | Takashi Taniguchi | Kenji Watanabe | Ti Wang | Xiaoze Liu | Hongxing Xu
Source: Light Science & Applications (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Versatile optical manipulation of trions, dark excitons and biexcitons through contrasting exciton-photon coupling Various exciton species in transition metal dichalcogenides (TMDs), such as neutral excitons, trions (charged excitons), dark excitons, and biexcitons, have been individually discovered with distinct light-matter interactions. In terms of valley-spin locked band structures and electron-hole configurations, these exciton species demonstrate flexible control of emission light with degrees of freedom (DOFs) such as intensity, polarization, frequency, and dynamics. However, it remains elusive to fully manipulate different exciton species on demand for practical photonic applications. Here, we investigate the contrasting light-matter interactions to control multiple DOFs of emission light in a hybrid monolayer WSe<sub>2</sub>-Ag nanowire (NW) structure by taking advantage of various exciton species. These excitons, including trions, dark excitons, and biexcitons, are found to couple independently with propagating surface plasmon polaritons (SPPs) of Ag NW in quite different ways, thanks to the orientations of transition dipoles. Consistent with the simulations, the dark excitons and dark trions show extremely high coupling efficiency with SPPs, while the trions demonstrate directional chiral-coupling features. This study presents a crucial step towards the ultimate goal of exploiting the comprehensive spectrum of TMD excitons for optical information processing and quantum optics. Exciton ; Biexciton ; Physics ; Trion ; Polariton ; Photon ; Photonics ; Condensed matter physics ; Optoelectronics ; Optics 2D Materials and Applications ; Strong Light-Matter Interactions ; Perovskite Materials and Applications
Authors: Devan Buchanan | Ashley M. Pham | Sandeep K. Singh | Siva S. Panda
Source: Molecules (review, 2023-11-14)
Field: Chemistry — Organic Chemistry

Molecular Hybridization of Alkaloids Using 1,2,3-Triazole-Based Click Chemistry Alkaloids found in multiple species, known as 'driver species', are more likely to be included in early-stage drug development due to their high biodiversity compared to rare alkaloids. Many synthetic approaches have been employed to hybridize the natural alkaloids in drug development. Click chemistry is a highly efficient and versatile reaction targeting specific areas, making it a valuable tool for creating complex natural products and diverse molecular structures. It has been used to create hybrid alkaloids that address their limitations and serve as potential drugs that mimic natural products. In this review, we highlight the recent advancements made in modifying alkaloids using click chemistry and their potential medicinal applications. We discuss the significance, current trends, and prospects of click chemistry in natural product-based medicine. Furthermore, we have employed computational methods to evaluate the ADMET properties and drug-like qualities of hybrid molecules. Click chemistry ; Natural product ; Drug discovery ; Chemistry ; Combinatorial chemistry ; Computational biology ; Nanotechnology ; Biology ; Organic chemistry ; Materials science ; Biochemistry Click Chemistry and Applications ; Carbohydrate Chemistry and Synthesis ; Biochemical and Molecular Research
Authors: Nerea Escala | Laura M. Pineda | Michelle G. Ng | Lorena Coronado | Carmenza Spadafora | Esther del Olmo
Source: Scientific Reports (article, 2023-01-06)
Field: Chemistry — Organic Chemistry

Antiplasmodial activity, structure–activity relationship and studies on the action of novel benzimidazole derivatives Malaria cases and deaths keep being excessively high every year. Some inroads gained in the last two decades have been eroded especially due to the surge of resistance to most antimalarials. The search for new molecules that can replace the ones currently in use cannot stop. In this report, the synthesis of benzimidazole derivatives guided by structure-activity parameters is presented. Thirty-six molecules obtained are analyzed according to their activity against P. falciparum HB3 strain based on the type of substituent on rings A and B, their electron donor/withdrawing, as well as their dimension/spatial properties. There is a preference for electron donating groups on ring A, such as Me in position 5, or better, 5, 6-diMe. Ring B must be of the pyridine type such as picolinamide, other modifications are generally not favorable. Two molecules, 1 and 33 displayed antiplasmodial activity in the high nanomolar range against the chloroquine sensitive strain, with selectivity indexes above 10. Activity results of 1, 12 and 16 on a chloroquine resistance strain indicated an activity close to chloroquine for compound 1. Analysis of some of their effect on the parasites seem to suggest that 1 and 33 affect only the parasite and use a route other than interference with hemozoin biocrystallization, the route used by chloroquine and most antimalarials. Benzimidazole ; Structure–activity relationship ; Action (physics) ; Computational biology ; Chemistry ; Pharmacology ; Biology ; Biochemistry ; In vitro ; Organic chemistry Synthesis and biological activity ; Malaria Research and Control ; Computational Drug Discovery Methods
Authors: Judit Morlà‐Folch | Anna Ranzenigo | Zahi A. Fayad | Abraham J. P. Teunissen
Source: Small (review, 2023-12-05)
Field: Materials Science — Biomaterials

Nanotherapeutic Heterogeneity: Sources, Effects, and Solutions Nanomaterials have revolutionized medicine by enabling control over drugs' pharmacokinetics, biodistribution, and biocompatibility. However, most nanotherapeutic batches are highly heterogeneous, meaning they comprise nanoparticles that vary in size, shape, charge, composition, and ligand functionalization. Similarly, individual nanotherapeutics often have heterogeneously distributed components, ligands, and charges. This review discusses nanotherapeutic heterogeneity's sources and effects on experimental readouts and therapeutic efficacy. Among other topics, it demonstrates that heterogeneity exists in nearly all nanotherapeutic types, examines how nanotherapeutic heterogeneity arises, and discusses how heterogeneity impacts nanomaterials' in vitro and in vivo behavior. How nanotherapeutic heterogeneity skews experimental readouts and complicates their optimization and clinical translation is also shown. Lastly, strategies for limiting nanotherapeutic heterogeneity are reviewed and recommendations for developing more reproducible and effective nanotherapeutics provided. Materials science ; Nanotechnology ; Data science ; Computer science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Sen Li | Jingyu Hu | Aaron Albert Aryee | Yuanqiang Sun | Zhaohui Li
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Three birds, one stone: Disinfecting and turning waste medical masks into valuable carbon dots for sodium hydrosulfite and Fe3+ detection enabled by a simple hydrothermal treatment Human health ; Chemistry ; Environmental pollution ; Nanotechnology ; Carbon fibers ; Hydrothermal circulation ; Pollution ; Coronavirus disease 2019 (COVID-19) ; Waste management ; Environmental science ; Disease ; Environmental health ; Environmental protection ; Chemical engineering ; Materials science ; Ecology Carbon and Quantum Dots Applications ; Mercury impact and mitigation studies ; Air Quality and Health Impacts
Authors: Sadeekah O. W. Saber | Raed A. Al‐Qawasmeh | Luay Abu-Qatouseh | Amneh Shtaiwi | Monther A. Khanfar | Yaseen A. Al‐Soud
Source: Heliyon (article, 2023-08-24)
Field: Chemistry — Organic Chemistry

Novel hybrid motifs of 4-nitroimidazole-piperazinyl tagged 1,2,3-triazoles: Synthesis, crystal structure, anticancer evaluations, and molecular docking study 4-((4-(1-benzyl-2-methyl-4-nitro-1<i>H</i>-imidazole-5-yl)piperazine-1-yl)methyl)-1-substituted-1<i>H</i>-1,2,3-triazole motifs are designed and synthesized <i>via</i> click chemistry. The reaction of 1-(<i>N</i><sup>1</sup>-benzyl- 2-methyl-4-nitro-1<i>H</i>-imidazole- 5-yl)-4-(prop-2-yn-1-yl) piperazine <b>5</b> as new scaffold with diverse primary azides to selectively produce 1,4-disubstituted-1,2,3-triazoles <b>9a</b>-<b>k, 10a</b>-<b>c and 11a</b>-<b>q</b>. Physicochemical methods: when <sup>1</sup>H NMR, <sup>13</sup>C NMR, and HRMS are utilized to fully characterize all synthesized compounds. X-ray structural determination and analysis for compound <b>9a</b> is also performed. The newly designed chromophores are assessed for their anti-proliferative potency against three selected human cancer cell lines (MCF-7, HepG2, and PC3), and one normal cell line (Dermal/Fibroblast). Compounds <b>9g</b> and <b>9k</b> have shown potent activities against the MCF-7 cell line with IC<sub><i>50</i></sub> values of (2.00 ± 0.03 μM) and (5.00 ± 0.01 μM) respectively. ADMET studies and Molecular docking investigations are performed on the most active hybrid nitroimidazole derivatives <b>9g</b> and <b>9k</b> with 4-hydroxytamoxifen (<b>4-OHT</b>) at the human estrogen receptor alpha (hER) during binding active sites to study the ligand-protein interactions and free binding energies at atomic levels. The triazole ring in the <b>9g</b> derivative forms a hydrogen bond with Asp58 with distance 3.2 Å. And it is found that polar contact with His231 amino acid residue. In silico assessment of the compounds showed very good pharmacokinetic properties based on their physicochemical values, also the ADMET criteria of the most active hybrid systems are within the acceptable range. Chemistry ; Piperazine ; Docking (animal) ; Imidazole ; Stereochemistry ; Hydrogen bond ; Click chemistry ; Proton NMR ; ADME ; Triazole ; Combinatorial chemistry ; Molecule ; In vitro ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Antonella Di Sotto | Mehdi Valipour | Aala Azari | Silvia Di Giacomo | Hamid Irannejad
Source: Biomedicines (review, 2023-09-24)
Field: Chemistry — Organic Chemistry

Benzoindolizidine Alkaloids Tylophorine and Lycorine and Their Analogues with Antiviral, Anti-Inflammatory, and Anticancer Properties: Promises and Challenges Ongoing viral research, essential for public health due to evolving viruses, gains significance owing to emerging viral infections such as the SARS-CoV-2 pandemic. Marine and plant alkaloids show promise as novel potential pharmacological strategies. In this narrative review, we elucidated the potential of tylophorine and lycorine, two naturally occurring plant-derived alkaloids with a shared benzoindolizidine scaffold, as antiviral agents to be potentially harnessed against respiratory viral infections. Possible structure-activity relationships have also been highlighted. The substances and their derivatives were found to be endowed with powerful and broad-spectrum antiviral properties; moreover, they were able to counteract inflammation, which often underpins the complications of viral diseases. At last, their anticancer properties hold promise not only for advancing cancer research but also for mitigating the oncogenic effects of viruses. This evidence suggests that tylophorine and lycorine could effectively counteract the pathogenesis of respiratory viral disease and its harmful effects. Although common issues about the pharmacologic development of natural substances remain to be addressed, the collected evidence highlights a possible interest in tylophorine and lycorine as antiviral and/or adjuvant strategies and encourages future more in-depth pre-clinical and clinical investigations to overcome their drawbacks and harness their power for therapeutic purposes. Lycorine ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Viral infection ; Coronavirus disease 2019 (COVID-19) ; Biology ; Disease ; Virus ; Immunology ; Medicine ; Alkaloid ; Infectious disease (medical specialty) Chemical synthesis and alkaloids ; Phytochemistry and biological activities of Ficus species ; Alkaloids: synthesis and pharmacology
Authors: Dongcun Xu | Gang Fu | Zhong‐Ming Li | Wenqing Zhen | Hongyi Wang | Meiling Liu | Jianmin Sun | Jiaxu Zhang | Li Yang
Source: Molecules (article, 2023-01-11)
Field: Materials Science — Materials Chemistry

Functional Regulation of ZnAl-LDHs and Mechanism of Photocatalytic Reduction of CO2: A DFT Study Defect engineering and heteroatom doping can significantly enhance the activity of zinc-aluminum layered double hydroxides (ZnAl-LDHs) in photocatalytic CO<sub>2</sub> reduction to fuel. However, the in-depth understanding of the associated intrinsic mechanisms is limited. Herein, we systematically investigated Zn vacancies (V<sub>Zn</sub>), oxygen vacancies (V<sub>O</sub>), and Cu doping on the geometry and electronic structure of ZnAl-LDH using density functional theory (DFT). We also revealed the related reaction mechanism. The results reveal the concerted roles of V<sub>O</sub>, V<sub>Zn</sub>, and doped-Cu facilitate the formation of the unsaturated metal complexes (Zn<sup>δ+</sup>-V<sub>O</sub> and Cu<sup>δ+</sup>-V<sub>O</sub>). They can localize the charge density distribution, function as new active centers, and form the intermediate band. Simultaneously, the intermediate band of functionalized ZnAl-LDHs narrows the band gap and lowers the band edge location. Therefore, it can broaden the absorption range of light and improve the selectivity of CO. Additionally, the unsaturated metal complex lowers the Gibbs free energy barrier for effective CO<sub>2</sub> activation by bringing the d-band center level closer to the Fermi level. The work provided guidance for developing LDH photocatalysts with high activity and selectivity. Density functional theory ; Photocatalysis ; Band gap ; Doping ; Materials science ; Heteroatom ; Fermi level ; Selectivity ; Layered double hydroxides ; Absorption edge ; Semiconductor ; Photochemistry ; Chemistry ; Computational chemistry ; Inorganic chemistry ; Catalysis ; Optoelectronics ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Carbon dioxide utilization in catalysis
Authors: Archana Vijayakumar | M Manod | Raveendran Bharath Krishna | Abra Mathew | Chithra Mohan
Source: RSC Medicinal Chemistry (review, 2023-01-01)
Field: Chemistry — Organic Chemistry

Diversely functionalized isoquinolines and their core-embedded heterocyclic frameworks: a privileged scaffold for medicinal chemistry Isoquinoline-enrooted organic small-molecules represent a challenging molecular target in the organic synthesis arsenal attributed to their structural diversity and therapeutic importance. Into the bargain, isoquinolines are significant structural frameworks in modern medicinal chemistry and drug development. Consequently, synthetic organic and medicinal chemists have been intensely interested in efficient synthetic tactics for the sustainable construction of isoquinoline frameworks and their derivatives in enantiopure or racemic forms. This review accentuates an overview of the literature on the modern synthetic approaches exploited in synthesising isoquinolines and their core embedded heterocyclic skeletons from 2021 to 2022. In detail, the methodologies and inspected pharmacological studies for the array of diversely functionalized isoquinolines or their core-embedded heterocyclic/carbocyclic structures involving the introduction of substituents at C-1, C-3, and C-4 carbon and N-2 atom, bond constructions at the C<sub>1</sub>-N<sub>2</sub> atom and C<sub>3</sub>-N<sub>2</sub> atom, and structural scaffolding within isoquinoline compounds have been reviewed. This intensive study highlights the need for and relevance of relatively unexplored bioisosterism employing isoquinoline-based small-molecules in drug design. Isoquinoline ; Chemistry ; Enantiopure drug ; Combinatorial chemistry ; Atom economy ; Molecule ; Drug discovery ; Organic synthesis ; Nanotechnology ; Enantioselective synthesis ; Organic chemistry ; Materials science ; Catalysis Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Humera Baig | Amber Iqbal | Alvina Rasool | Syed Zajif Hussain | Javed Iqbal | Meshari Alazmi | Nawaf Alshammari | Amira Alazmi | Amer AlGhadhban | Abdel Moneim Elhadi Sulieman | Kamaleldin B. Said | Habib ur Rehman | Rahman Shah Zaib Saleem
Source: ACS Omega (article, 2023-07-27)
Field: Chemistry — Physical and Theoretical Chemistry

Synthesis and Photophysical, Electrochemical, and DFT Studies of Piperidyl and Pyrrolidinyl Chalcones Small organic molecules with interesting optical and electrochemical properties find applications as organic luminescent materials. In this work, we report the synthesis of novel chalcones with D-A-D and D-A-D-A architecture, followed by their optical, electrochemical, and computational studies. The absorption band of these compounds occurs at 360-480 nm with emission maxima appearing around 513-552 nm. The large Stokes shifts (Δλ) for all compounds (90-132 nm) suggest intramolecular charge transfer (ICT) in the excited states. The molar absorptivity and fluorescence quantum yields were found to be in the range of 1.7-4.26 × 10<sup>4</sup> M<sup>-1</sup> cm<sup>-1</sup> and 0.29-0.39, respectively. The electrochemical parameters were determined by using cyclic voltammetry (CV). Density functional theory (DFT) calculations of all compounds were made by using B3LYP/G (d,p) functionals in chloroform and were found to have a good correlation with experimental results. Preliminary studies of absorption, photoluminescence, CV, and their theoretical correlation suggest that these compounds may be optimized for their applications in optoelectronics, sensing, and bioimaging. Density functional theory ; Molar absorptivity ; Electrochemistry ; Intramolecular force ; Photoluminescence ; Carbazole ; Absorption (acoustics) ; Excited state ; Fluorescence ; Photochemistry ; Chemistry ; Luminescence ; Cyclic voltammetry ; Quantum yield ; Stokes shift ; Molecule ; Absorption spectroscopy ; Bathochromic shift ; Materials science ; Analytical Chemistry (journal) ; Physical chemistry ; Computational chemistry ; Electrode ; Organic chemistry ; Optoelectronics ; Optics ; Atomic physics ; Physics Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Research ; Organic Light-Emitting Diodes Research
Authors: Andrea Cataffo | Miguel Peña‐López | Riccardo Pedrazzani | Antonio M. Echavarren
Source: Angewandte Chemie International Edition (article, 2023-10-24)
Field: Chemistry — Organic Chemistry

Chiral Auxiliary Approach for Gold(I)‐Catalyzed Cyclizations Two different classes of stereoselective cyclizations have been developed using a chiral auxiliary approach with commercially available [JohnPhosAu(MeCN)SbF<sub>6</sub> ] as catalyst. First, a stereoselective cascade cyclization of 1,5-enynes was achieved using the Oppolzer camphorsultam as chiral auxiliary. In this case, a one-pot cyclization-hydrolysis sequence was developed to directly afford enantioenriched spirocyclic ketones. Then, the stereoselective alkoxycyclization of 1,6-enynes was mediated by an Evans-type oxazolidinone. A reduction-hydrolysis sequence was selected to remove the auxiliary to give enantioenriched β-tetralones. DFT studies confirmed that the steric clash between the chiral auxiliary and alkene accounts for the experimentally observed diastereoselective cyclization through the Si face. Stereoselectivity ; Steric effects ; Chiral auxiliary ; Chemistry ; Alkene ; Catalysis ; Sequence (biology) ; Cascade ; Hydrolysis ; Stereochemistry ; Combinatorial chemistry ; Enantioselective synthesis ; Organic chemistry Catalytic Alkyne Reactions ; Catalysis and Hydrodesulfurization Studies ; Synthetic Organic Chemistry Methods