jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dmitri Boudovitch | Aya Sakaya | Arife Uzundurukan | Jean-Yve Leroux | Domenico Fuoco
Source: 4open (article, 2023-01-01)
Field: Materials Science — Biomaterials

Review of commercially available nano-drugs and nano-delivery systems: challenges and perspectives Nano-drugs and nano-delivery systems are rapidly evolving, with new strategies emerging in the current practices. The evolution of these technologies began with modifying the chemical structure, progressing to supramolecular ionic complexes, and culminating in elegant ad hoc delivery systems. Nanoparticles have numerous benefits as a carrier system for delivering therapeutic agents to intra-arterial sites. These benefits include their subcellular size, targeted surfaces, good suspensibility, and uniform dispersity, making them an ideal choice for catheter-based delivery. Despite the advancements made in the field of nano-drugs and nano-delivery systems, there are still some hurdles to overcome in terms of their commercial availability. The current review presents an updated summary of recent advancements in nano-drugs and nano-delivery systems, including their commercial availability. We aim to discuss the present challenges and prospects of commercially available nano-drugs and nano-delivery systems. Here, we provide a precise and informative overview of the current state of these technologies and underscore the potential they hold for future developments. Further, we have categorized commercially available modifications, name, parent company and their main applications in nano-drugs. Nano- ; Nanotechnology ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Drug Solubulity and Delivery Systems
Authors: Papri Sutar | Torsten Dünnebacke | Zulema Fernández | Timo Krüger | Christina Rest | Gustavo Fernández
Source: Precision Chemistry (article, 2023-06-15)
Field: Materials Science — Biomaterials

Controlling Molecular Packing in Aqueous Metallosupramolecular Self-assembly by Ligand Geometry The coordination geometry of d<sup>8</sup> transition metal complexes has been successfully exploited as a tool to tune photophysical properties and self-assembly pathways of supramolecular polymerization processes, with a focus being primarily placed on organic media. Expanding such controlled supramolecular and photophysical properties to assemblies in aqueous media by molecular design is, however, still challenging due to the difficulty in programming noncovalent interactions in water. Herein, we tackle this challenge by analyzing the aqueous self-assembly of amphiphilic Pt-(II) complexes of different molecular geometry in order to control self-assembly and metal-metal interactions in aqueous media. To this end, we have designed two Pt-(II) complexes, <b>1</b> and <b>2</b>, containing an identical oligophenyleneethynylene (OPE)-based aromatic scaffold that differ in the molecular geometry (linear vs V-shaped) imposed by ligand substitution and studied their comparative self-assembly behavior in aqueous media. Even though both molecules follow the isodesmic mechanism of self-assembly, their structural difference strongly influences the molecular packing in aqueous media, which in turn impacts the photophysical properties (i.e. absence or presence of MMLCT) and the self-assembly outcome. While the molecular geometry for <b>2</b> enforces short Pt···Pt contacts driven by an efficient face-to-face stacking of the OPE backbone, the antiparallel packing of <b>1</b> with slight translational offset does not allow the formation of short Pt···Pt contacts. Such a distinct interplay of interactions for <b>1</b> and <b>2</b> in aqueous media leads to significant differences in photoluminescence. Supramolecular chemistry ; Isodesmic reaction ; Stacking ; Self-assembly ; Aqueous solution ; Crystallography ; Chemistry ; Molecule ; Supramolecular assembly ; Aqueous medium ; Ligand (biochemistry) ; Materials science ; Polymerization ; Non-covalent interactions ; Nanotechnology ; Geometry ; Organic chemistry ; Hydrogen bond ; Crystal structure ; Polymer Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Cui Wang | Christina Wegeberg | Oliver S. Wenger
Source: Angewandte Chemie (article, 2023-09-08)
Field: Materials Science — Materials Chemistry

First‐Row d<sup>6</sup> Metal Complex Enables Photon Upconversion and Initiates Blue Light‐Dependent Polymerization with Red Light Abstract Photosensitizers for sensitized triplet‐triplet annihilation upconversion (sTTA‐UC) often rely on precious heavy metals, whereas coordination complexes based on abundant first‐row transition metals are less common. This is mainly because long‐lived triplet excited states are more difficult to obtain for 3d metals, particularly when the d‐subshell is only partially filled. Here, we report the first example of sTTA‐UC based on a 3d 6 metal photosensitizer yielding an upconversion performance competitive with precious metal‐based analogues. Using a newly developed Cr 0 photosensitizer featuring equally good photophysical properties as an Os II benchmark complex in combination with an acetylene‐decorated anthracene annihilator, red‐to‐blue upconversion is achievable. The upconversion efficiency under optimized conditions is 1.8 %, and the excitation power density threshold to reach the strong annihilation limit is 5.9 W/cm 2 . These performance factors, along with high photostability, permit the initiation of acrylamide polymerization by red light, based on radiative energy transfer between delayed annihilator fluorescence and a blue light absorbing photo‐initiator. Our study provides the proof‐of‐concept for photon upconversion with elusive first‐row analogues of widely employed precious d 6 metal photosensitizers, and for their application in photochemical reactions triggered by excitation wavelengths close to near‐infrared. Photon upconversion ; Photochemistry ; Chemistry ; Polymerization ; Photosensitizer ; Fluorescence ; Excited state ; Intersystem crossing ; Anthracene ; Singlet state ; Organic chemistry ; Optics ; Atomic physics ; Polymer Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Luminescence Properties of Advanced Materials
Authors: Yu-Hsiang Lu | Yu-Chang Huang | Yen‐Zen Wang | Ko‐Shan Ho
Source: Polymers (article, 2023-04-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Studies on the Application of Polyimidobenzimidazole Based Nanofiber Material as the Separation Membrane of Lithium-Ion Battery Aromatic polyimide has good mechanical properties and high-temperature resistance. Based on this, benzimidazole is introduced into the main chain, and its intermolecular (internal) hydrogen bond can increase mechanical and thermal properties and electrolyte wettability. Aromatic dianhydride 4,4'-oxydiphthalic anhydride (ODPA) and benzimidazole-containing diamine 6,6'-bis [2-(4-aminophenyl)benzimidazole] (BAPBI) were synthesized by means of a two-step method. Imidazole polyimide (BI-PI) was used to make a nanofiber membrane separator (NFMS) by electrospinning process, using its high porosity and continuous pore characteristics to reduce the ion diffusion resistance of the NFMS, enhancing the rapid charge and discharge performance. BI-PI has good thermal properties, with a Td5% of 527 °C and a dynamic mechanical analysis Tg of 395 °C. The tensile strength of the NFMS increased from 10.92MPa to 51.15MPa after being hot-pressed. BI-PI has good miscibility with LIB electrolyte, the porosity of the film is 73%, and the electrolyte absorption rate reaches 1454%. That explains the higher ion conductivity (2.02 mS cm<sup>-1</sup>) of NFMS than commercial one (0.105 mS cm<sup>-1</sup>). When applied to LIB, it is found that it has high cyclic stability and excellent rate performance at high current density (2 C). BI-PI (120 Ω) has a lower charge transfer resistance than the commercial separator Celgard H1612 (143 Ω). Materials science ; Polyimide ; Electrolyte ; Thermal stability ; Electrospinning ; Nanofiber ; Separator (oil production) ; Chemical engineering ; Benzimidazole ; Membrane ; Composite material ; Lithium-ion battery ; Polymer chemistry ; Polymer ; Organic chemistry ; Battery (electricity) ; Physical chemistry ; Chemistry Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Cristina Arciniega | Kenneth P. Garrard | Jacob P. Guymon | Jeffrey G. Manni | Alex Apffel | John C. Fjeldsted | David C. Muddiman
Source: Journal of Mass Spectrometry (article, 2023-01-01)
Field: Chemistry — Spectroscopy

Quasi‐continuous infrared matrix‐assisted laser desorption electrospray ionization source coupled to a quadrupole time‐of‐flight mass spectrometer for direct analysis from well plates High-throughput screening (HTS) is a technique mostly used by pharmaceutical companies to rapidly screen multiple libraries of compounds to find drug hits with biological or pharmaceutical activity. Mass spectrometry (MS) has become a popular option for HTS given that it can simultaneously resolve hundreds to thousands of compounds without additional chemical derivatization. For this application, it is convenient to do direct analysis from well plates. Herein, we present the development of an infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) source coupled directly to an Agilent 6545 for direct analysis from well plates. The source is coupled to a quadrupole time-of-flight (Q-TOF) mass spectrometer to take advantage of the high acquisition rates without sacrificing resolving power as required with Orbitrap or Fourier-transform ion cyclotron resonance (FTICR) instruments. The laser used for this source operates at 100 Hz, firing 1 pulse-per-burst, and delivers around 0.7 mJ per pulse. Continuously firing this laser for an extended duration makes it a quasi-continuous ionization source. Additionally, a metal capillary was constructed to extend the inlet of the mass spectrometer, increase desolvation of electrospray charged droplets, improve ion transmission, and increase sensitivity. Its efficiency was compared with the conventional dielectric glass capillary by measured signal and demonstrated that the metal capillary increased ionization efficiency due to its more uniformly distributed temperature gradient. Finally, we present the functionality of the source by analyzing tune mix directly from well plates. This source is a proof of concept for HTS applications using IR-MALDESI coupled to a different MS platform. Chemistry ; Fourier transform ion cyclotron resonance ; Mass spectrometry ; Ion source ; Desorption electrospray ionization ; Quadrupole mass analyzer ; Analytical Chemistry (journal) ; Ionization ; Laser ; Reflectron ; Ambient ionization ; Electrospray ionization ; Time-of-flight mass spectrometry ; Ion ; Optics ; Chromatography ; Chemical ionization ; Thermal ionization mass spectrometry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: Yawen Li | Zhenzhen Zhang | Tengfei Li | Yuanxin Liang | Wenqin Si | Yuze Lin
Source: Angewandte Chemie (article, 2023-07-05)
Field: Chemistry — Organic Chemistry

Highly‐Active Chiral Organic Photovoltaic Catalysts with Suppressed Charge Recombination Abstract Recombination of free charges in organic semiconductors reduces the available photo‐induced charge‐carriers and restricts photovoltaic efficiency. In this work, the chiral organic semiconductors (Y6‐R and Y6‐S with enantiopure R ‐ and S ‐ chiral alkyl sidechains) are designed and synthesized, which show effective aggregation‐induced chirality through mainchain packing with chiral conformations in non‐centrosymmetric space groups with tilt chirality. Based on the analysis of spin‐injection, magnetic‐hysteresis loop, and thermodynamics and dynamics of the excited state, we suggest that the aggregation‐induced chirality can generate spin‐polarization, which suppresses charge recombination and offers more available charge‐carriers within Y6‐R and Y6‐S relative to the achiral counterpart (Y6). Then the chiral Y6‐R and Y6‐S show enhanced catalytic activity with optimal average hydrogen evolution rates of 205 and 217 mmol h −1 g −1 , respectively, 60–70 % higher than Y6, when they are employed as nanoparticle photocatalysts in photocatalytic hydrogen evolution under simulated solar light, AM1.5G, 100 mW cm −2 . Chirality (physics) ; Enantiopure drug ; Charge carrier ; Photocatalysis ; Alkyl ; Organic semiconductor ; Excited state ; Chemistry ; Materials science ; Photochemistry ; Chemical physics ; Catalysis ; Optoelectronics ; Enantioselective synthesis ; Organic chemistry ; Physics ; Atomic physics Synthesis and Properties of Aromatic Compounds ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Aeshah A. Awaji | Moustafa A. Rizk | Raiedhah A. Alsaiari | Norah F. Alqahtani | Fatima A. Al-Qadri | Ali S. Alkorbi | Hani S. Hafez | Reda F.M. Elshaarawy
Source: Pharmaceuticals (article, 2023-12-11)
Field: Chemistry — Organic Chemistry

Chemotherapeutic Activity of Imidazolium-Supported Pd(II) o-Vanillylidene Diaminocyclohexane Complexes Immobilized in Nanolipid as Inhibitors for HER2/neu and FGFR2/FGF2 Axis Overexpression in Breast Cancer Cells Two bis-(imidazolium-vanillylidene)-(<i>R</i>,<i>R</i>)-diaminocyclohexane ligands (H<sub>2</sub>(VAN)<sub>2</sub>dach, H<sub>2</sub>L<sub>1,2</sub>) and their Pd(II) complexes (PdL<sub>1</sub> and PdL<sub>2</sub>) were successfully synthesized and structurally characterized using microanalytical and spectral methods. Subsequently, to target the development of new effective and safe anti-breast cancer chemotherapeutic agents, these complexes were encapsulated by lipid nanoparticles (LNPs) to formulate (PdL<sub>1</sub>LNP and PdL<sub>2</sub>LNP), which are physicochemically and morphologically characterized. PdL<sub>1</sub>LNP and PdL<sub>2</sub>LNP significantly cause DNA fragmentation in MCF-7 cells, while trastuzumab has a 10% damaging activity. Additionally, the encapsulated Pd<sub>1,2</sub>LNPs complexes activated the apoptotic mechanisms through the upregulated P53 with <i>p</i> < 0.001 and <i>p</i> < 0.05, respectively. The apoptotic activity may be triggered through the activity mechanism of the Pd<sub>1,2</sub>LNPs in the inhibitory actions against the FGFR2/FGF2 axis on the gene level with <i>p</i> < 0.001 and the Her2/neu with <i>p</i> < 0.05 and <i>p</i> < 0.01. All these aspects have triggered the activity of the PdL<sub>1</sub>LNP and PdL<sub>2</sub>LNP to downregulate TGFβ1 by <i>p</i> < 0.01 for both complexes. In conclusion, LNP-encapsulated Pd(II) complexes can be employed as anti-cancer drugs with additional benefits in regulating the signal mechanisms of the apoptotic mechanisms among breast cancer cells with chemotherapeutic-safe actions. Trastuzumab ; Apoptosis ; Downregulation and upregulation ; Chemistry ; Cancer research ; Breast cancer ; Cancer ; DNA fragmentation ; Gene ; Molecular biology ; Pharmacology ; Medicine ; Biology ; Biochemistry ; Internal medicine ; Programmed cell death Synthesis and biological activity ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Yang Li | Wei‐Fang Zuo | Jianhua Chen | Wei Li | Jinfeng Zheng | Bo Han | Xiang Li | Wei Huang
Source: Advanced Synthesis & Catalysis (article, 2023-11-29)
Field: Chemistry — Organic Chemistry

[3+2] Cycloaddition of Rationally Designed Trisubstituted Cyclic α‐Chloroamide: an Alternative Strategy for Accessing Spirocyclic γ‐Lactam Architecture Abstract Here we present a [3+2] cycloaddition of rationally designed trisubstituted cyclic α‐chloroamides, primarily those incorporating pharmacological pyrazolone cores, as potent synthons for synthesizing valuable spirocyclic γ‐lactam architectures. This protocol exhibits 52–96% yields, impressive substrate compatibility, and scale‐up capacity. Importantly, this study also represents one of the rare examples that harness enaminone C−N bond cleavage to engineer relevant spirocyclic γ‐lactam skeletons of biological interest. Moreover, we propose a plausible mechanistic explanation to elucidate the outstanding chemical outcomes observed, thereby enriching the synthetic toolbox for pyrazolone chemistry and α‐haloamide‐mediated reactions. Synthon ; Chemistry ; Pyrazolone ; Cycloaddition ; Combinatorial chemistry ; Lactam ; Toolbox ; Cleavage (geology) ; Material chemistry ; Stereochemistry ; Organic chemistry ; Green chemistry ; Molecule ; Supramolecular chemistry ; Computer science ; Catalysis Synthesis and Catalytic Reactions ; Synthesis and Biological Evaluation ; Bioactive Compounds and Antitumor Agents
Authors: Tsung‐Shing Andrew Wang | Ya‐Wen Zhang | Huai‐An Chen | Shiou‐Ting Lin | Hsien‐Ming Lee
Source: Chemistry - A European Journal (article, 2023-05-08)
Field: Materials Science — Materials Chemistry

Constructing pH‐Responsive and Tunable Azo‐Phenol‐Based <i>o</i>‐Nitrobenzyl Photocages Multiple triggered-release strategies are widely utilized to control the release of caged target molecules. Among them, photocages with conditional triggers provide extra layers of control in photorelease. In this work, a series of pH-responsive photocages was designed that could be triggered under irradiation and specific intracellular pH values. pH-sensitive phenolic groups were conjugated with o-nitrobenzyl (oNB) to form azo-phenolic NPX photocages with tunable pKa. These azo-phenol-based oNB photocages showed differentiable photoreleasing profiles at pH 5.0, 7.2 and 9.0. By attaching fluorogenic cargos, it was shown that one of the photocages, NPdiCl, could be used to differentiate between acidic pH 5.0 and neutral pH 7.2 in cells under artificial pH conditions. Finally, NPdiCl was identified as a promising pH-responsive photocage for photoreleasing cargo inside acidic tumor cells. Phenol ; Chemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Nanoplatforms for cancer theranostics ; Photoreceptor and optogenetics research
Authors: Kateřina Veselá | Zora Mělková | Nikita Abramenko | Zdeněk Kejík | Robert Kaplánek | Petr Dytrych | Alla Sinica | Oleksandra Vozniuk | Pavel Martásek | Milan Jakubek
Source: Separations (article, 2023-01-20)
Field: Chemistry — Organic Chemistry

Preparation of Tryptanthrin Derivates Bearing a Thiosemicarbazone Moiety to Inhibit SARS-CoV-2 Replication SARS-CoV-2 is a serious viral pathogen, and agents that inhibit its replication are in high demand. In the present work, we prepared two novel tryptanthrin derivates bearing a thiosemicarbazone moiety as potential antiviral agents. Both compounds displayed potent chelation activity against Fe(III/II) ion-associated COVID-19. The molecular docking results suggest that the compounds can display significant affinity towards SARS-CoV-2 papain-like proteases and SARS-CoV-2 main proteases. In addition, administering T8H-TSC can repress viral replication in the used model (Vero cells). Moreover, the therapeutic potential of the prepared compounds was predicted and analysed in terms of Lipinski’s rules, drug-likeness and drug score. Proteases ; Moiety ; Vero cell ; Chemistry ; Viral replication ; Semicarbazone ; Docking (animal) ; Lipinski's rule of five ; Stereochemistry ; Biochemistry ; Enzyme ; Virology ; Combinatorial chemistry ; Biology ; Virus ; In vitro ; Medicine ; Gene Quinazolinone synthesis and applications ; Multicomponent Synthesis of Heterocycles ; Synthesis and Biological Evaluation
Authors: Zaki Safi | Nuha Wazzan
Source: Journal of Physical Organic Chemistry (article, 2023-09-11)
Field: Chemistry — Organic Chemistry

Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study Abstract In the current paper, the adiabatic ionization potentials (AIP) for 29 hydantoin derivatives and hydantoin‐based drugs such as allantoin, phenytoin, mephenytoin, nilutamide, iprodione, nitrofurantoin, and ethotoin were calculated using the double hybrid ωB97XD density functional theory (DFT) in coupling with 6‐311+G(2df,2p) basis set at the B3LYP/6‐31+G(d,p) optimized geometry. The neutral and cationic radicals of the examined species were firstly optimized using the B3LYP/6‐31+G(d,p) level. Final energies were improved by single point calculation using 16 different DFT methods such as B3LYP, ωB97, B97D, TPSSTPSS, M06‐2X, …, and so forth, with 6‐311+G(2df,2p) basis. Statistical tools such as root mean square error (RMSE) was used to examine the accuracy of the DFT method with respect to the standard reference AIP values. These standard references were calculated, for 12 hydantoin derivatives with less than nine non‐hydrogen atoms, by taking the average values of the AIP computed using the G4, G3B3, and CBS‐QBS methods. The vertical ionization potentials (VIPs), the vertical electron affinity (VEA), and global quantum parameters such as electrophilicity and nucleophilicity of the 29 molecules were also calculated. Substitution effect on the AIP, VIP, VEA, fundamental gap, electrophilicity, and nucleophilicity of the species under probe was studied and discussed. The results reveal that substitution of electron withdrawing group (EWG) raises the AIP and VIP, electrophilicity, and the fundamental gap, while substitution of electron donating group (EDG) raises the VEA and the nucleophilicity. Furthermore, the condensed Fukui functions were used to identify the active centers for nucleophilic, electrophilic, and free radical attacks. Chemistry ; Computational chemistry ; Ionization energy ; Basis set ; Electron affinity (data page) ; Density functional theory ; Hydantoin ; Electrophile ; Ionization ; Molecule ; Organic chemistry Free Radicals and Antioxidants ; Advanced Chemical Physics Studies ; Organic Chemistry Cycloaddition Reactions
Authors: Lifeng Dou | Yuanming Li | Lei Dong | Shuao Zhang | Yuanqi Wu | Yu Gong | Wei Yang | Hongdian Lu | San‐E Zhu | Xiaoguo Zhou
Source: Molecules (article, 2023-04-17)
Field: Materials Science — Materials Chemistry

Panchromatic Light-Absorbing [70]Fullerene-Perylene-BODIPY Triad with Cascade of Energy Transfer as an Efficient Singlet Oxygen Sensitizer A panchromatic light-absorbing [70]fullerene-perylene-BODIPY triad (<b>C<sub>70</sub>-P-B</b>) was synthesized and applied as a heavy atom-free organic triplet photosensitizer for photooxidation. The photophysical processes were comprehensively investigated by the methods of steady-state spectroscopy, time-resolved spectroscopy, as well as theoretical calculations. <b>C<sub>70</sub>-P-B</b> shows a strong absorption ability from 300-620 nm. Efficient cascading intramolecular singlet-singlet energy transfer in <b>C<sub>70</sub>-P-B</b> was confirmed by the luminescence study. The backward triplet excited state energy transfer from C<sub>70</sub> moiety to perylene then occurs to populate <sup>3</sup>perylene*. Thus, the triplet excited states of <b>C<sub>70</sub>-P-B</b> are distributed on both C<sub>70</sub> and perylene moiety with lifetimes of 23 ± 1 μs and 175 ± 17 μs, respectively. <b>C<sub>70</sub>-P-B</b> exhibits excellent photooxidation capacity, and its yield of singlet oxygen reaches 0.82. The photooxidation rate constant of <b>C<sub>70</sub>-P-B</b> is 3.70 times that of <b>C<sub>70</sub>-Boc</b> and 1.58 times that of MB, respectively. The results in this paper are useful for designing efficient heavy atom-free organic triplet photosensitizers for practical application in photovoltaics, photodynamic therapy, etc. Photochemistry ; Perylene ; BODIPY ; Phosphorescence ; Chemistry ; Photosensitizer ; Triplet state ; Singlet oxygen ; Singlet fission ; Moiety ; Excited state ; Flash photolysis ; Singlet state ; Fluorescence ; Reaction rate constant ; Oxygen ; Molecule ; Stereochemistry ; Kinetics ; Organic chemistry ; Atomic physics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Luminescence Properties of Advanced Materials