jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ahmed A. Al‐Karmalawy | Dalia S. El‐Gamil | Rabeh El‐Shesheny | Marwa Sharaky | Radwan Alnajjar | Omnia Kutkat | Yassmin Moatasim | Mohamed Elagawany | Sara T. Al‐Rashood | Faizah A. Binjubair | Wagdy M. Eldehna | Ayman Noreddin | Mohamed Y. Zakaria
Source: Journal of Enzyme Inhibition and Medicinal Chemistry (article, 2023-04-24)
Field: Chemistry — Organic Chemistry

Design and statistical optimisation of emulsomal nanoparticles for improved anti-SARS-CoV-2 activity of <i>N</i> -(5-nitrothiazol-2-yl)-carboxamido candidates: <i>in vitro</i> and <i>in silico</i> studies In this article, emulsomes (EMLs) were fabricated to encapsulate the <i>N</i>-(5-nitrothiazol-2-yl)-carboxamido derivatives (<b>3a</b>-<b>3g</b>) in an attempt to improve their biological availability and antiviral activity. Next, both cytotoxicity and anti-SARS-CoV-2 activities of the examined compounds loaded EMLs (<b>F3a</b>-<b>g</b>) were assessed in Vero E6 cells via MTT assay to calculate the CC<sub>50</sub> and inhibitory concentration 50 (IC<sub>50</sub>) values. The most potent <b>3e</b>-loaded EMLs (<b>F3e</b>) elicited a selectivity index of 18 with an IC<sub>50</sub> value of 0.73 μg/mL. Moreover, <b>F3e</b> was selected for further elucidation of a possible mode of action where the results showed that it exhibited a combination of virucidal (>90%), viral adsorption (>80%), and viral replication (>60%) inhibition. Besides, molecular docking and MD simulations towards the SARS-CoV-2 Mpro were performed. Finally, a structure-activity relationship (SAR) study focussed on studying the influence of altering the size, type, and flexibility of the α-substituent to the carboxamide in addition to compound contraction on SARS-CoV-2 activity.HighlightsEmulsomes (EMLs) were fabricated to encapsulate the <i>N</i>-(5-nitrothiazol-2-yl)-carboxamido derivatives (<b>3a</b>-<b>3g</b>).The most potent <b>3e</b>-loaded EMLs (<b>F3e</b>) showed an IC<sub>50</sub> value of 0.73 μg/mL against SARS-CoV-2.F3e exhibited a combination of virucidal (>90%), viral adsorption (>80%), and viral replication (>60%) inhibition.Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA calculations were performed.Structure-activity relationship (SAR) study was discussed to study the influence of altering the size, type, and flexibility of the α-substituent to the carboxamide on the anti-SARS-CoV-2 activity. In silico ; IC50 ; Chemistry ; Vero cell ; Docking (animal) ; In vitro ; Substituent ; Cytotoxicity ; Structure–activity relationship ; Stereochemistry ; Biochemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; SARS-CoV-2 and COVID-19 Research
Authors: Ahmed M. Abdelhamed | Rasha A. Hassan | Hanan H. Kadry | Amira A. Helwa
Source: RSC Medicinal Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Novel pyrazolo[3,4-<i>d</i>]pyrimidine derivatives: design, synthesis, anticancer evaluation, VEGFR-2 inhibition, and antiangiogenic activity A novel series of 12 pyrazolo[3,4-<i>d</i>]pyrimidine derivatives were created and evaluated <i>in vitro</i> for their antiproliferative activity against the NCI 60 human tumor cell line panel. Compounds 12a-d displayed significant antitumor activity against MDA-MB-468 and T-47D (breast cancer cell lines), especially compound 12b, which exhibited the highest anticancer activity against MDA-MB-468 and T-47D cell lines with IC<sub>50</sub> values of 3.343 ± 0.13 and 4.792 ± 0.21 μM, respectively compared to staurosporine with IC<sub>50</sub> values of 6.358 ± 0.24 and 4.849 ± 0.22 μM. The most potent cytotoxic derivatives 12a-d were studied for their VEGFR-2 inhibitory activity to explore the mechanism of action of these substances. Compound 12b had potent activity against VEGFR-2 with an IC<sub>50</sub> value of 0.063 ± 0.003 μM, compared to sunitinib with IC<sub>50</sub> = 0.035 ± 0.012 μM. Moreover, there was an excellent reduction in HUVEC migratory potential that resulted in a significant disruption of wound healing patterns by 23% after 72 h of treatment with compound 12b. Cell cycle and apoptosis investigations showed that compound 12b could stop the cell cycle at the S phase and significantly increase total apoptosis in the MDA-MB-468 cell line by 18.98-fold compared to the control. Moreover, compound 12b increased the caspase-3 level in the MDA-MB-468 cell line by 7.32-fold as compared to the control. Staurosporine ; Apoptosis ; Cell cycle ; IC50 ; Chemistry ; Cell culture ; Sunitinib ; Pyrimidine ; Cell cycle checkpoint ; Pharmacology ; Cell growth ; Stereochemistry ; In vitro ; Kinase ; Biochemistry ; Cancer ; Biology ; Medicine ; Internal medicine ; Protein kinase C Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Quinazolinone synthesis and applications
Authors: Fatemeh Nasseri | Mohammad Ali Nasseri | M.Z. Kassaee | Issa Yavari
Source: Scientific Reports (article, 2023-10-24)
Field: Chemistry — Organic Chemistry

Synergistic performance of a new bimetallic complex supported on magnetic nanoparticles for Sonogashira and C–N coupling reactions This paper describes the synthesis of a novel Cu-Ni bimetallic system comprising of magnetic nanoparticles, as the core, and 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole (4-ABPT), as a conjugated bridge, between nickel and copper species. With low Cu and Ni loading (0.06 mol% Ni, 0.08 mol% Cu), the resulting Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@4-ABPT/Cu-Ni showed to be a highly efficient catalyst for the Sonogashira and C-N cross-coupling reactions. The developed catalyst was well characterized by FT-IR, XRD, EDX-mapping, FE-SEM, TEM, ICP, VSM, TGA/DTG/DTA, LSV, and XPS techniques. Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@4-ABPT/Cu-Ni nanocatalyst was compatible with a wide range of amines and aryl halides in the Sonogashira and C-N cross-coupling reactions and offered desired coupling products in high to excellent yields under palladium- and solvent-free conditions. Based on the XPS results, the 4-ABPT ligand can adjust electron transfer between Ni and Cu in Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@4-ABPT/Cu-Ni, promoting the formation and stabilization of Cu<sup>+</sup> and Ni<sup>3+</sup> species. Electronic interactions and the synergistic effect between these metals increased the selectivity and activity of Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@4-ABPT/Cu-Ni catalyst in the Sonogashira and C-N cross-coupling reactions compared with its monometallic counterparts. Additionally, the magnetic properties of Fe<sub>3</sub>O<sub>4</sub>@SiO<sub>2</sub>@4-ABPT/Cu-Ni facilitated its separation from the reaction mixture, promoting its reuse for several times with no significant loss in its catalytic activity or performance. Bimetallic strip ; Sonogashira coupling ; Catalysis ; Materials science ; X-ray photoelectron spectroscopy ; Nickel ; Copper ; Coupling reaction ; Palladium ; Aryl ; Inorganic chemistry ; Crystallography ; Chemistry ; Chemical engineering ; Organic chemistry ; Metallurgy Catalytic Cross-Coupling Reactions ; Nanomaterials for catalytic reactions ; Layered Double Hydroxides Synthesis and Applications
Authors: Mojtaba Shamsipur | Atefeh Ghavidast | Afshin Pashabadi
Source: Acta Pharmaceutica Sinica B (review, 2023-04-17)
Field: Materials Science — Materials Chemistry

Phototriggered structures: Latest advances in biomedical applications Non-invasive control of the drug molecules accessibility is a key issue in improving diagnostic and therapeutic procedures. Some studies have explored the spatiotemporal control by light as a peripheral stimulus. Phototriggered drug delivery systems (PTDDSs) have received interest in the past decade among biological researchers due to their capability the control drug release. To this end, a wide range of phototrigger molecular structures participated in the DDSs to serve additional efficiency and a high-conversion release of active fragments under light irradiation. Up to now, several categories of PTDDSs have been extended to upgrade the performance of controlled delivery of therapeutic agents based on well-known phototrigger molecular structures like o-nitrobenzyl, coumarinyl, anthracenyl, quinolinyl, o-hydroxycinnamate and hydroxyphenacyl, where either of one endows an exclusive feature and distinct mechanistic approach. This review conveys the design, photochemical properties and essential mechanism of the most important phototriggered structures for the release of single and dual (similar or different) active molecules that have the ability to quickly reason of the large variety of dynamic biological phenomena for biomedical applications like photo-regulated drug release, synergistic outcomes, real-time monitoring, and biocompatibility potential. Drug delivery ; Computer science ; Nanotechnology ; Biocompatibility ; Chemistry ; Materials science Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Anneliese M. Faustino | Piyoosh Sharma | Edgar Manriquez‐Sandoval | Divya Yadav | Stephen D. Fried
Source: Analytical Chemistry (article, 2023-06-21)
Field: Chemistry — Organic Chemistry

Progress toward Proteome-Wide Photo-Cross-Linking to Enable Residue-Level Visualization of Protein Structures and Networks In Vivo Cross-linking mass spectrometry (XL-MS) is emerging as a method at the crossroads of structural and cellular biology, uniquely capable of identifying protein-protein interactions with residue-level resolution and on the proteome-wide scale. With the development of cross-linkers that can form linkages inside cells and easily cleave during fragmentation on the mass spectrometer (MS-cleavable cross-links), it has become increasingly facile to identify contacts between any two proteins in complex samples, including in live cells or tissues. Photo-cross-linkers possess the advantages of high temporal resolution and high reactivity, thereby engaging all residue-types (rather than just lysine); nevertheless, photo-cross-linkers have not enjoyed widespread use and are yet to be employed for proteome-wide studies because their products are challenging to identify. Here, we demonstrate the synthesis and application of two heterobifunctional photo-cross-linkers that feature diazirines and <i>N</i>-hydroxy-succinimidyl carbamate groups, the latter of which unveil doubly fissile MS-cleavable linkages upon acyl transfer to protein targets. Moreover, these cross-linkers demonstrate high water-solubility and cell-permeability. Using these compounds, we demonstrate the feasibility of proteome-wide photo-cross-linking <i>in cellulo</i>. These studies elucidate a small portion of <i>Escherichia coli</i>'s interaction network, albeit with residue-level resolution. With further optimization, these methods will enable the detection of protein quinary interaction networks in their native environment at residue-level resolution, and we expect that they will prove useful toward the effort to explore the molecular sociology of the cell. Chemistry ; Proteome ; Residue (chemistry) ; Mass spectrometry ; Computational biology ; Cleave ; Biophysics ; Proteomics ; Combinatorial chemistry ; Stable isotope labeling by amino acids in cell culture ; Nanotechnology ; Biochemistry ; Chromatography ; DNA Click Chemistry and Applications ; Mass Spectrometry Techniques and Applications ; Chemical Synthesis and Analysis
Authors: Nicolas Fay | Cyrille Kouklovsky | Aurélien de la Torre
Source: ACS Organic & Inorganic Au (review, 2023-10-09)
Field: Chemistry — Organic Chemistry

Natural Product Synthesis: The Endless Quest for Unreachable Perfection Total synthesis is a field in constant progress. Its practitioners aim to develop ideal synthetic strategies to build complex molecules. As such, they are both a driving force and a showcase of the progress of organic synthesis. In this Perspective, we discuss recent notable total syntheses. The syntheses selected herein are classified according to the key strategic considerations for each approach. Perfection ; Ideal (ethics) ; Total synthesis ; Product (mathematics) ; Perspective (graphical) ; Field (mathematics) ; Computer science ; Natural (archaeology) ; Key (lock) ; Management science ; Biochemical engineering ; Nanotechnology ; Engineering ; Epistemology ; Chemistry ; Artificial intelligence ; Mathematics ; Philosophy ; Computer security ; Materials science ; Organic chemistry ; Geography Advanced Synthetic Organic Chemistry ; Chemical synthesis and alkaloids ; Microbial Natural Products and Biosynthesis
Authors: Hang Peng | Hang Z. Yu | Shuyu Tang | Yu‐Ling Zeng | Peng‐Fei Li | Yuan‐Yuan Tang | Zhi‐Xu Zhang | Ren‐Gen Xiong | Han‐Yue Zhang
Source: JACS Au (article, 2023-02-12)
Field: Materials Science — Materials Chemistry

High-<i>T</i><sub>c</sub> Single-Component Organosilicon Ferroelectric Crystal Obtained by H/F Substitution Organic single-component ferroelectrics are highly desirable for their low molecular mass, light weight, low processing temperature, and excellent film-forming properties. Organosilicon materials with a strong film-forming ability, weather resistance, nontoxicity, odorlessness, and physiological inertia are very suitable for device applications related to the human body. However, the discovery of high-<i>T</i> <sub>c</sub> organic single-component ferroelectrics has been very scarce, and the organosilicon ones even less so. Here, we used a chemical design strategy of H/F substitution to successfully synthesize a single-component organosilicon ferroelectric tetrakis(4-fluorophenylethynyl)silane (TFPES). Systematic characterizations and theory calculations revealed that, compared with the parent nonferroelectric tetrakis(phenylethynyl)silane, fluorination caused slight modifications of the lattice environment and intermolecular interactions, inducing a 4/<i>mmm</i>F<i>mm</i>2-type ferroelectric phase transition at a high <i>T</i> <sub>c</sub> of 475 K in TFPES. To our knowledge, this <i>T</i> <sub>c</sub> should be the highest among the reported organic single-component ferroelectrics, providing a wide operating temperature range for ferroelectrics. Moreover, fluorination also brought about a significant improvement in the piezoelectric performance. Combined with excellent film properties, the discovery of TFPES provides an efficient path for designing ferroelectrics suitable for biomedical and flexible electronic devices. Organosilicon ; Ferroelectricity ; Materials science ; Silane ; Phase transition ; Component (thermodynamics) ; Single crystal ; Nanotechnology ; Dielectric ; Chemical engineering ; Crystallography ; Optoelectronics ; Polymer chemistry ; Chemistry ; Composite material ; Condensed matter physics ; Thermodynamics Silicone and Siloxane Chemistry ; Ferroelectric and Piezoelectric Materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Shuaipeng Jia | Hebo Ye | Peng He | Xin Lin | Lei You
Source: Nature Communications (article, 2023-11-06)
Field: Materials Science — Materials Chemistry

Selection of isomerization pathways of multistep photoswitches by chalcogen bonding Multistep photoswitches are able to engage in different photoisomerization pathways and are challenging to control. Here we demonstrate a multistep sequence of E/Z isomerization and photocyclization/cycloreversion of photoswitches via manipulating the strength and mechanism of noncovalent chalcogen bonding interactions. The incorporation of chalcogens and the formyl group on open ethene bridged dithienylethenes offers a versatile skeleton for single photochromic molecules. While bidirectional E/Z photoswitching is dominated by neutral tellurium arising from enhanced resonance-assisted chalcogen bonding, the creation of cationic telluronium enables the realization of photocyclization/cycloreversion. The reversible nucleophilic substitution reactions further allow interconversion between neutral tellurium and cationic telluronium and selection of photoisomerization mechanisms on purpose. By leveraging unique photoswitching patterns and dynamic covalent reactivity, light and pH stimuli-responsive multistate rewritable materials were constructed, triggered by an activating reagent for additional control. The results should provide ample opportunities to molecular recognition, intelligent switches, information encryption, and smart materials. Photoisomerization ; Isomerization ; Photochromism ; Chalcogen ; Chemistry ; Photochemistry ; Diarylethene ; Cationic polymerization ; Tellurium ; Materials science ; Combinatorial chemistry ; Crystallography ; Organic chemistry ; Catalysis Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: S Y Liu | Lingyu Li | Dong‐Mei Ren
Source: Molecules (review, 2023-06-28)
Field: Chemistry — Analytical Chemistry

Anti-Cancer Potential of Phytochemicals: The Regulation of the Epithelial-Mesenchymal Transition A biological process called epithelial-mesenchymal transition (EMT) allows epithelial cells to change into mesenchymal cells and acquire some cancer stem cell properties. EMT contributes significantly to the metastasis, invasion, and development of treatment resistance in cancer cells. Current research has demonstrated that phytochemicals are emerging as a potential source of safe and efficient anti-cancer medications. Phytochemicals could disrupt signaling pathways related to malignant cell metastasis and drug resistance by suppressing or reversing the EMT process. In this review, we briefly describe the pathophysiological properties and the molecular mechanisms of EMT in the progression of cancers, then summarize phytochemicals with diverse structures that could block the EMT process in different types of cancer. Hopefully, these will provide some guidance for future research on phytochemicals targeting EMT. Epithelial–mesenchymal transition ; Metastasis ; Cancer stem cell ; Cancer ; Cancer cell ; Mesenchymal stem cell ; Cancer research ; Cancer metastasis ; Biology ; Drug resistance ; Cell ; Bioinformatics ; Medicine ; Cell biology ; Biochemistry Chromatography in Natural Products ; Cancer Cells and Metastasis ; Medicinal Plant Pharmacodynamics Research
Authors: Julia A. Kudryashev | Marianne I. Madias | Rebecca M. Kandell | Queenie X. Lin | Ester J. Kwon
Source: Advanced Functional Materials (article, 2023-04-14)
Field: Materials Science — Biomaterials

An Activity‐Based Nanosensor for Minimally‐Invasive Measurement of Protease Activity in Traumatic Brain Injury Current screening and diagnostic tools for traumatic brain injury (TBI) have limitations in sensitivity and prognostication. Aberrant protease activity is a central process that drives disease progression in TBI and is associated with worsened prognosis; thus direct measurements of protease activity could provide more diagnostic information. In this study, a nanosensor is engineered to release a measurable signal into the blood and urine in response to activity from the TBI-associated protease calpain. Readouts from the nanosensor were designed to be compatible with ELISA and lateral flow assays, clinically-relevant assay modalities. In a mouse model of TBI, the nanosensor sensitivity is enhanced when ligands that target hyaluronic acid are added. In evaluation of mice with mild or severe injuries, the nanosensor identifies mild TBI with a higher sensitivity than the biomarker GFAP. This nanosensor technology allows for measurement of TBI-associated proteases without the need to directly access brain tissue, and has the potential to complement existing TBI diagnostic tools. Nanosensor ; Traumatic brain injury ; Materials science ; Protease ; Nanotechnology ; Biomedical engineering ; Biology ; Medicine ; Biochemistry ; Psychiatry Nanoparticle-Based Drug Delivery ; Analytical Chemistry and Sensors ; S100 Proteins and Annexins
Authors: Junliang He | Ji Zhou | Jizhen Tian | Shuai Li | Yunfei Gao | Zhengguang Heng | Yang Chen | Huawei Zou | Mei Liang
Source: Chemical Engineering Journal (article, 2023-06-15)
Field: Materials Science — Polymers and Plastics

Material genome approach-based design of multi-functional self-curing epoxy resin with intrinsic flame retardancy and ultra-high modulus Epoxy ; Materials science ; Fire retardant ; Curing (chemistry) ; Char ; Flexural strength ; Composite material ; Flexural modulus ; Polymer ; Modulus ; Dynamic mechanical analysis ; Thermosetting polymer ; Combustion ; Chemistry ; Organic chemistry Flame retardant materials and properties ; Polymer composites and self-healing ; Synthesis and properties of polymers
Authors: Sofya D. Afonnikova | Grigory B. Veselov | Yury I. Bauman | E. Yu. Gerasimov | Yu. V. Shubin | Ilya V. Mishakov | Aleksey A. Vedyagin
Source: Journal of Composites Science (article, 2023-06-06)
Field: Materials Science — Materials Chemistry

Synthesis of Ni-Cu-CNF Composite Materials via Carbon Erosion of Ni-Cu Bulk Alloys Prepared by Mechanochemical Alloying The unique physical and chemical properties of composite materials based on carbon nanofibers (CNFs) makes them attractive to scientists and manufacturers. One promising method to produce CNFs is catalytic chemical vapor deposition (CCVD). In the present work, a method based on carbon erosion (CE) of bulk microdispersed Ni-Cu alloys has been proposed to prepare efficient catalysts for the synthesis of CNF-based composites. The initial Ni-Cu alloys were obtained by mechanochemical alloying (MCA) of metallic powders in a planetary mill. The effect of MCA duration on the phase composition of Ni-Cu samples was studied by X-ray diffraction analysis and temperature-programmed reduction in hydrogen. It has been also revealed that, during such stages as heating, reduction, and short-term exposure to the reaction mixture (C2H4/H2/Ar) at 550 °C, the formation of a Ni-based solid solution from the initial Ni-Cu alloys takes place. The early stages of the CE process were monitored by transmission electron microscopy combined with energy-dispersive X-Ray analysis. It was found that the composition of the catalytic particles is identical to that of the initial alloy. The morphological and structural features of the prepared Ni-Cu-CNF composites were studied by scanning and transmission electron microscopies. The textural characteristics of the composites were found to be dependent on the reaction time. Materials science ; Carbon nanofiber ; Alloy ; Catalysis ; Carbon fibers ; Composite number ; Chemical engineering ; Nickel ; Transmission electron microscopy ; Scanning electron microscope ; Copper ; Hydrogen ; Metallurgy ; Carbon nanotube ; Composite material ; Nanotechnology ; Chemistry Diamond and Carbon-based Materials Research ; Advanced materials and composites ; Graphene research and applications