jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaoyu Xie | Alessandro Troisi
Source: The Journal of Physical Chemistry Letters (article, 2023-04-27)
Field: Materials Science — Materials Chemistry

Identification via Virtual Screening of Emissive Molecules with a Small Exciton–Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization A sequence of quantum chemical computations of increasing accuracy was used in this work to identify molecules with small exciton reorganization energy (exciton-vibration coupling), of interest for light emitting devices and coherent exciton transport, starting from a set of ∼4500 known molecules. We validated an approximate computational approach based on single-point calculations of the force in the excited state, which was shown to be very efficient in identifying the most promising candidates. We showed that a simple descriptor based on the bond order could be used to find molecules with potentially small exciton reorganization energies without performing excited state calculations. A small set of chemically diverse molecules with a small exciton reorganization energy was analyzed in greater detail to identify common features leading to this property. Many such molecules display an A-B-A structure where the bonding/antibonding patterns in the fragments A are similar in HOMO and LUMO. Another group of molecules with small reorganization energy displays instead HOMO and LUMO with a strong nonbonding character. Exciton ; Delocalized electron ; Coupling (piping) ; Molecule ; Materials science ; Vibration ; Optoelectronics ; Identification (biology) ; Molecular physics ; Physics ; Condensed matter physics ; Quantum mechanics Luminescence and Fluorescent Materials ; Photoreceptor and optogenetics research ; Organic Light-Emitting Diodes Research
Authors: Xueyan Huang | Fei Chen | Yeshuo Ma | Fan Zheng | Yanpeng Fang | Bin Feng | Shuai Huang | Hongliang Zeng | Wenbin Zeng
Source: Biomaterials Research (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

De novo design of a novel AIE fluorescent probe tailored to autophagy visualization via pH manipulation ASMP-AP offers a simple yet effective tool for studying lysosome and autophagy. This is the first instance to visualize autophagy in zebrafish using a small-molecule probe with AIE characters, accurate lysosome targeting and simultaneous pH sensitivity. Ultimately, this novel fluorescent system has great potential for in vivo translation to fuel autophagy research. Fluorescence ; Visualization ; Autophagy ; Nanotechnology ; Chemistry ; Biophysics ; Materials science ; Computer science ; Biology ; Biochemistry ; Optics ; Data mining ; Physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques
Authors: Ivo S. Azenha | Mário M.Q. Simões | Adélio Mendes | Carlos M. Silva
Source: Biomass Conversion and Biorefinery (article, 2023-01-23)
Field: Chemistry — Spectroscopy

Adsorbents, mobile phases, and strategies for the chromatographic separation of betulinic, oleanolic, and ursolic acids Abstract A critical overview of the separation of three relevant triterpenic acids, namely betulinic, oleanolic, and ursolic acids, by liquid and supercritical fluid chromatography is presented in this review. These triterpenic acids are commonly found in different biomass residues and have raised great research attention in recent years due to their broad and valuable therapeutic properties. Accordingly, fundamental aspects such as solubilities in single and mixed solvents, commercial stationary phases (octadecylsilyl and other bonded phases like triacontylsilyl, as well as porous graphitic columns), custom adsorbents (molecularly imprinted polymers and other polymeric adsorbents), mobile phases (conventional HPLC solvents and super/subcritical fluids), mobile-phase modifiers (acidic, basic, and cyclodextrins), pre-column derivatization strategies, and influence of temperature have been compiled, analyzed and thoroughly discussed in terms of (calculated) separation selectivities, peaks resolution, orders of elution, systems descriptors, etc. The most relevant achievements and gaps in this area of research are highlighted, together with a final comparison of the separation performance of the chromatographic systems reported in the literature. Chemistry ; Chromatography ; Adsorption ; Derivatization ; Elution ; Betulinic acid ; Supercritical fluid ; Chromatographic separation ; Oleanolic acid ; High-performance liquid chromatography ; Ursolic acid ; Organic chemistry Analytical Chemistry and Chromatography ; Natural product bioactivities and synthesis ; Chromatography in Natural Products
Authors: Arul Prakash Francis | Aftab Ahmad | Sri Durga Devi Nagarajan | Harish Sundar Yogeeswarakannan | Krishnaraj Sekar | Shah Alam Khan | Dhanalekshmi Unnikrishnan Meenakshi | Asif Husain | Mohammed A. Bazuhair | Nandakumar Selvasudha
Source: Pharmaceutics (article, 2023-07-10)
Field: Materials Science — Biomaterials

Development of a Novel Red Clay-Based Drug Delivery Carrier to Improve the Therapeutic Efficacy of Acyclovir in the Treatment of Skin Cancer Acyclovir (ACV) is a promising candidate for drug repurposing because of its potential to provide an effective treatment for viral infections and non-viral diseases, such as cancer, for which limited treatment options exist. However, its poor physicochemical properties limit its application. This study aimed to formulate and evaluate an ACV-loaded red clay nanodrug delivery system exhibiting an effective cytotoxicity. The study focused on the preparation of a complex between ACV and red clay (RC) using sucrose stearate (SS) (nanocomplex F1) as an immediate-release drug-delivery system for melanoma treatment. The synthesized nanocomplex, which had nanosized dimensions, a negative zeta potential and the drug release of approximately 85% after 3 h, was found to be promising. Characterization techniques, including FT-IR, XRD and DSC-TGA, confirmed the effective encapsulation of ACV within the nanocomplex and its stability due to intercalation. Cytotoxicity experiments conducted on melanoma cancer cell lines SK-MEL-3 revealed that the ACV release from the nanocomplex formulation F1 effectively inhibited the growth of melanoma cancer cells, with an IC<sub>50</sub> of 25 ± 0.09 µg/mL. Additionally, ACV demonstrated a significant cytotoxicity at approximately 20 µg/mL in the melanoma cancer cell line, indicating its potential repurposing for skin cancer treatment. Based on these findings, it can be suggested that the RC-SS complex could be an effective drug delivery carrier for localized cancer therapy. Furthermore, the results of an in silico study suggested the addition of chitosan to the formulation for a more effective drug delivery. Energy and interaction analyses using various modules in a material studio demonstrated the high stability of the composite comprising red clay, sucrose stearate, chitosan and ACV. Thus, it could be concluded that the utilization of the red clay-based drug delivery system is a promising strategy to improve the effectiveness of targeted cancer therapy. Cytotoxicity ; Chemistry ; Drug delivery ; Skin cancer ; Drug ; Zeta potential ; Cancer cell ; Melanoma ; Pharmacology ; Cancer ; Combinatorial chemistry ; Nanotechnology ; Cancer research ; Materials science ; Nanoparticle ; Medicine ; In vitro ; Biochemistry ; Organic chemistry Clay minerals and soil interactions ; Therapeutic Uses of Natural Elements ; Pharmacological Effects of Natural Compounds
Authors: Bingxiao Liu | Shuo Zhang | Liqun Ma | Yu Wu | Chao Li | Zhuo Wu | Xiang‐Cheng Bian | Wen Yan
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Biomaterials

Synthesis, characterization and crystallization kinetics of a bio-based, heat-resistance nylon 5T/10T The rapid consumption of fossil resources and its adverse impact on the environment require the use of bio-based materials to replace petrochemical products. In this study, we present a bio-based, heat-resistant engineering plastic, poly(pentamethylene terephthalamide) (nylon 5T). To address the issues of the narrow processing window and difficulty in melting processing of nylon 5T, we introduced more flexible decamethylene terephthalamide (10T) units to create a copolymer, nylon 5T/10T. The chemical structure was confirmed by Fourier transform infrared spectroscopy (FTIR) and nuclear magnetic resonance (<sup>13</sup>C-NMR). We investigated the influence of 10T units on the thermal performance, crystallization kinetics, crystallization activation energy, and crystal structures of the copolymers. Our results demonstrate that the crystal growth mode of nylon 5T is a two-dimensional discoid growth pattern, while nylon 5T/10T exhibits a two-dimensional discoid or three-dimensional spherical growth pattern. The melting temperature, crystallization temperature, and crystallization rate first decrease and then increase, and crystal activation energy first increases and then decreases as a function of 10T units. These effects are attributed to the combined impact of molecular chain structure and polymer crystalline region. Bio-based nylon 5T/10T shows excellent heat resistance (melting temperature > 280 °C) and a wider processing window than nylon 5T and 10T, which is a promising heat-resistant engineering plastic. Heat resistance ; Characterization (materials science) ; Crystallization ; Materials science ; Work (physics) ; Kinetics ; Nylon 6 ; Composite material ; Chemical engineering ; Thermodynamics ; Nanotechnology ; Polymer ; Physics ; Engineering biodegradable polymer synthesis and properties ; Fiber-reinforced polymer composites ; Polymer crystallization and properties
Authors: Manling Chen | Yang Li | Yangcheng Liu | Baohua Jia | Xue Liu | Tianyi Ma
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Carbonized polymer dots derived from metformin and <scp>l</scp>-arginine for tumor cell membrane- and mitochondria-dual targeting therapy Metformin has demonstrated antitumor potential in clinical studies; however, achieving optimal antitumor effects requires administering an extremely safe medication dose. To enhance the efficacy and reduce dosage requirements, we propose the creation of large-molecule drugs through the combination of small-molecule drugs. In this study, we developed novel polymer dots, referred to as MA-dots, with sizes of approximately 5 nm, featuring dual targeting capabilities for tumor cell membranes and mitochondria. MA-dots were synthesized using metformin and L-arginine <i>via</i> a rapid microwave-assisted method. Notably, the resulting MA-dots (with a half maximal inhibitory concentration (IC<sub>50</sub>) of 93.60 μg mL<sup>-1</sup>) exhibited more than a 12-fold increase in antitumor activity compared to the raw metformin material (IC<sub>50</sub> = 1159.00 μg mL<sup>-1</sup>) over a 24-hour period. In addition, our MA-dots outperformed most metformin-derived nanodrugs in terms of antitumor efficacy. Furthermore, oral gavage treatment with MA-dots led to the suppression of A549 (lung cancer cell lines) tumor growth <i>in vivo</i>. Mechanistic investigations revealed that MA-dots bound to the large neutral amino acid transporter 1 (LAT1) proteins, which are overexpressed in malignant tumor cell membranes. Moreover, these MA-dots accumulated within the mitochondria, leading to increased production of reactive oxygen species (ROS), mitochondrial damage, and disruption of energy metabolism by modulating the 5'-adenosine monophosphate-activated protein kinase (AMPK)/mammalian target of rapamycin (mTOR) pathway in tumor cells. This cascade of events triggers cell-cycle arrest and apoptosis. In summary, this study presented a rapid method for fabricating a novel nanoderivative, MA-dots, capable of both tumor targeting and exerting tumor-suppressive effects. Metformin ; Arginine ; Mitochondrion ; Membrane ; Cell ; Cell membrane ; Carbonization ; Inner mitochondrial membrane ; Dual (grammatical number) ; Polymer ; Chemistry ; Biophysics ; Materials science ; Biochemistry ; Medicine ; Biology ; Amino acid ; Organic chemistry ; Internal medicine Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Histone Deacetylase Inhibitors Research
Authors: Maksym Matviyishyn | Bartosz Szyszko
Source: Beilstein Journal of Organic Chemistry (article, 2023-10-27)
Field: Materials Science — Materials Chemistry

Tying a knot between crown ethers and porphyrins Porphyrins and crown ether hybrids have emerged as a promising class of molecules composed of elements of a tetrapyrrole macrocycle and an oligo(ethylene glycol) segment. These hybrid systems constitute a broad group of compounds, including crowned porphyrins, crownphyrins, and calixpyrrole-crown ether systems forming Pacman complexes with transition metals. Their unique nature accustoms them as excellent ligands and hosts capable of binding guest molecules/ions, but also to undergo unusual transformations, such as metal-induced expansion/contraction. Depending on the design of the particular hybrid, they present unique features involving intriguing redox chemistry, interesting optical properties, and reactivity towards transition metals. In this perspective article, the overview of both the early designs of porphyrin-crown ether hybrids, as well as the most recent advances in the synthesis and characterisation of this remarkable group of macrocyclic systems, are addressed. The discussion covers the strategies employed in synthesising these systems, including cyclisation reactions, self-assembly, and their remarkable reactivity. The potential applications of porphyrin-crown ether hybrids are also highlighted. Moreover, the discussion identifies the challenges associated with synthesising and characterising hybrids, outlining the possible future directions. Chemistry ; Porphyrin ; Crown ether ; Supramolecular chemistry ; Molecule ; Combinatorial chemistry ; Transition metal ; Ether ; Reactivity (psychology) ; Nanotechnology ; Stereochemistry ; Organic chemistry ; Ion ; Materials science ; Catalysis Porphyrin and Phthalocyanine Chemistry ; Supramolecular Chemistry and Complexes ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Yifeng Ni | Jiangtao Sun
Source: European Journal of Organic Chemistry (article, 2023-05-29)
Field: Chemistry — Organic Chemistry

Rhodium‐Catalyzed Dearomative 1,4‐Acyl Rearrangement of 2‐Oxypyridines with Hydrazones: Access to N‐Substituted 2‐Pyridones Abstract A rhodium‐catalyzed dearomative 1,4‐acyl migratory rearrangement reaction of 2‐oxypyridines has been developed for the direct synthesis of 2‐alkylated pyridones under mild reaction conditions. Different with the former reports, in this protocol, readily accessible and bench stable vinyl N‐nosylhydrazones instead of diazoacetates have been used as carbene precursors. As a result, a range of N ‐alkylated pyridones have been prepared in acceptable yields with good functional group tolerance. Chemistry ; Rhodium ; Carbene ; Catalysis ; Alkylation ; Medicinal chemistry ; Functional group ; Combinatorial chemistry ; Reaction conditions ; Organic chemistry Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions
Authors: Yanjia Zhou | Ming Zhang | Yongqiang Liu | Bo Xu | Haiyan Qiu | Xiuli Che | Guihong Lan
Source: Royal Society Open Science (article, 2023-10-01)
Field: Materials Science — Surfaces, Coatings and Films

An oil-absorbing resin with a simple polymerization system with benzyl methacrylate as a functional monomer To solve the problem of the low absorbency of oil-absorbing resins, oil-absorbing resins (PAMs) were fabricated in this study by introducing commercially available benzyl methacrylate (BZMA) as a functional monomer copolymerized with stearyl methacrylate (SMA) and butyl acrylate (BA). The internal network structure of the PAMs expanded more easily when absorbing oils or organic solvents after introducing rigid groups of the benzene ring by an uncomplex polymerization process, which provided the oil-absorbing resin with good absorbency. The reagents were all commercially available, and there was no other pretreatment or posttreatment process. Then, the optimum parameters for the monomer feed ratio, water/oil mass ratio, and concentrations of initiator, stabilizer and crosslinker were studied. Simultaneously, the reusability, oil retention and thermal stability of PAMs were investigated in this article. The PAMs swelled in various oils and organic solvents (the values of oil absorbency were 44.52, 56.13, 25.54, 28.21, 32.85, 24.56, 14.17, 15.02 and 29.07 g g<sup>-1</sup> for CCl<sub>4</sub>, CHCl<sub>3</sub>, CH<sub>2</sub>Cl<sub>2</sub>, benzene, toluene, xylene, n-hexane, 0# diesel oil and 93# gasoline, respectively) and displayed good oil absorbency, which met the absorption requirements for common oils or organic solvents. Methacrylate ; Monomer ; Polymerization ; Acrylate ; Toluene ; Materials science ; Benzene ; Xylene ; Polymer chemistry ; Chemical engineering ; Organic chemistry ; Polymer ; Chemistry ; Composite material Surface Modification and Superhydrophobicity ; Polymer composites and self-healing ; High voltage insulation and dielectric phenomena
Authors: Madonna M. A. Mitry | Samuel Y. Boateng | Francesca Greco | Helen M. I. Osborn
Source: RSC Medicinal Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Bioorthogonal activation of prodrugs, for the potential treatment of breast cancer, using the Staudinger reaction Selective prodrug activation at a tumor site is crucial to maximise the efficiency of chemotherapy approaches and minimise side effects due to off-site activation. In this paper, a new prodrug activation strategy is reported based on the bioorthogonal Staudinger reaction. The feasibility of this prodrug activation strategy was initially demonstrated using 9-azido sialic acid 4 as a trigger and two novel triphenylphosphine-modified N-mustard-PRO 10 and doxorubicin-PRO 12 prodrugs in an HPLC-monitored release study. Then, the azide reporter group was introduced on cancer cells' surfaces through metabolic glycoengineering of sialic acid-rich surface glycans using azide-modified monosaccharides (9-azido sialic acid 4, tetra-<i>O</i>-acetylated-9-azido sialic acid 5 and tetra-<i>O</i>-acetyl azidomannosamine). Next, the N-mustard-PRO 10 and doxorubicin-PRO 12 prodrugs were employed <i>in vitro</i> with the bioengineered cells, and activation of the prodrugs, which allowed selective release of the cytotoxic moiety at the tumour cell, was assessed. Release of the parent drugs from the prodrugs was shown to be dependent on the level of metabolic labelling, where tetra-<i>O</i>-acetyl azidomannosamine allowed the highest level of azide reporter generation in tumor cells and led to full recovery of the parent cytotoxic drug's potency. The selectivity of azide expression on breast cancer MCF-7 cells <i>versus</i> normal fibroblast L929 cells was also probed, with the 9-azido sialic acid and tetra-<i>O</i>-acetylated-9-azido sialic acid showing ∼17-fold higher azide expression on the former. Taken together, these data demonstrate the feasibility of the Staudinger reaction for selective activation of prodrugs targeted to the MCF-7 breast cancer cells. Bioorthogonal chemistry ; Prodrug ; Sialic acid ; Chemistry ; Azide ; Biochemistry ; Click chemistry ; Combinatorial chemistry ; Organic chemistry Click Chemistry and Applications ; Cancer Research and Treatments ; Glycosylation and Glycoproteins Research
Authors: Fuhong Xiao | Enbo Yu | Ya Chen | Guo‐Jun Deng
Source: Advanced Synthesis & Catalysis (article, 2023-10-26)
Field: Chemistry — Organic Chemistry

Three‐Component Synthesis of Thiazole‐2‐thione from Chalcone, Nitrobenzene and Carbon Disulfide Abstract A convenient protocol for the synthesis of thiazole‐2‐thiones from nitrobenzene, chalcones and carbon disulfide is described. The construction of one C−S bond and two C−N bonds via [3+2] cycloaddition reaction is achieved using NaOH as the base in one pot. Various functional groups attached to substrates were well tolerated to afford the corresponding products in moderate to good yields. Chemistry ; Carbon disulfide ; Nitrobenzene ; Thiazole ; Chalcone ; Cycloaddition ; Disulfide bond ; Base (topology) ; Organic chemistry ; Combinatorial chemistry ; Medicinal chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Synthesis and biological activity ; Quinazolinone synthesis and applications
Authors: Jauh Tzuoh Lee | Alain Berthod | Daniel W. Armstrong
Source: Journal of Separation Science (article, 2023-02-21)
Field: Chemistry — Spectroscopy

Comparison of core‐shell versus fully porous particle packings for chiral liquid chromatography productivity A loading and productivity study was done using three racemates on vancomycin and teicoplanin-bonded chiral stationary phases of different particle formats. Two columns were packed with 2.7 μm superficially porous particles and two columns were packed with identically bonded 5 μm fully porous particles. The last two columns were packed with specially synthesized 4.5 μm vancomycin and teicoplanin superficially porous particles. The loading of different chiral compounds showed that the columns filled with 2.7-μm chiral stationary phases were inappropriate for preparative separations due to their very low permeability which precluded high flow rates. However, columns containing 4.5 μm superficially porous (core-shell) particles were as effective for small-scale preparative chiral separations as columns filled with classical 5 μm fully porous particles. Comparing the 4.5 μm superficially porous particles and 5 μm fully porous particles teicoplanin columns, the observed respective productivities of 270 and 265 mg/g chiral phase/h for 5-methyl-5-phenyl hydantoin enantiomers were obtained. Particular attention was given to the peculiar case of the mianserin enantiomeric separation on vancomycin columns that gave observed productivities of 200 and 205 mg/g chiral phase/h on the 4.5 μm superficially porous particles and 5 μm fully porous particles, respectively. Porosity ; Packed bed ; Enantiomer ; Chromatography ; Teicoplanin ; Chemistry ; Particle (ecology) ; Porous medium ; Particle size ; Chemical engineering ; Simulated moving bed ; Materials science ; Adsorption ; Organic chemistry ; Vancomycin ; Physical chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Innovative Microfluidic and Catalytic Techniques Innovation