jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: K. Rayapa Reddy | Preeti Salve
Source: Future Journal of Pharmaceutical Sciences (article, 2024-11-15)
Field: Materials Science — Materials Chemistry

Biogenic synthesis of silver nanoparticles from Hylocereus undatus peel waste: exploring EGFR inhibition for targeted therapy of cervical and breast carcinomas Abstract Background Cancer is one of the leading causes of death worldwide, with breast and cervical cancers being the most common among women. Over 100,000 new cases of breast cancer and 510,000 new cases of cervical cancer are diagnosed annually. This study aimed to develop and evaluate an eco-friendly, low-cost method to synthesize silver nanoparticles using Hylocereus undatus (dragon fruit) peel extract for their anticancer activity. Results Silver nanoparticles loaded with Hylocereus undatus fruit peel extract were successfully developed by a green synthesis technique and were optimized by UV–vis spectroscopy. The nanoparticles had an average size of 71.66 nm, a polydispersity index of 0.3754, and a zeta potential of − 38.52, with a spherical shape and 79.5% silver content. Their maximum absorbance was at 448 nm. Further, in vitro anticancer activity via MTT (3-(4, 5-dimethylthiazolyl-2)-2, 5-diphenyltetrazolium bromide) assay was evaluated and the synthesized nanoparticles displayed IC 50 values at 23.51 µg/ml and 23.66 µg/ml against Hela and MDA MB 231 cell lines, respectively. Cytocompatibility studies showed high cell viability (≥ 95%) in L929 mouse fibroblast cells, indicating low toxicity. In silico analyses, including network pharmacology and molecular docking, identified kaempferol and quercetin as key anticancer compounds, with epidermal growth factor receptor (EGFR) (PDB ID: IM17) being the most significant protein target. Docking studies performed by using the Glide module of Schrodinger’s software displayed that kaempferol and quercetin had higher binding affinities for EGFR as compared to the standard drug erlotinib, with MET 769 being a crucial binding site. Conclusion Thus, the outcomes suggest that synthesized silver nanoparticles loaded with Hylocereus undatus fruit peel extract could be a potential and promising drug carrier aiding in cancer treatment. Cancer research ; Nanoparticle ; Chemistry ; Materials science ; Medicine ; Nanotechnology Nanoparticles: synthesis and applications ; Natural Antidiabetic Agents Studies ; Plant-Derived Bioactive Compounds
Authors: Lanyi Wei | Jingjing Meng | Danfeng Xiang | Quanjun Yang | Yangyun Zhou | Lingyan Xu | Mengyue Wang | Junjun Chen | Yonglong Han
Source: BMC Complementary Medicine and Therapies (article, 2024-01-31)
Field: Materials Science — Biomaterials

Network pharmacology and experimental validation to study the potential mechanism of Tongguanteng injection in regulating apoptosis in osteosarcoma The study accurately anticipated the active components, targets, and pathways of TGT in the management of osteosarcoma. The molecular mechanism of TGT-induced apoptosis in osteosarcoma cells was demonstrated by in vitro experiments. These results provide theoretical and technical support for TGT as a clinical adjuvant drug for osteosarcoma. Osteosarcoma ; KEGG ; Apoptosis ; Computational biology ; Cell ; Biology ; Chemistry ; Cancer research ; Gene ; Cell biology ; Pharmacology ; Biochemistry ; Gene expression ; Gene ontology Phytochemistry and Bioactive Compounds ; Pharmacological Effects of Natural Compounds ; Microbial Natural Products and Biosynthesis
Authors: Jiraporn Jantaravinid | Napatara Tirawanchai | Sumate Ampawong | Kanchana Kengkoom | Anchaleekorn Somkasetrin | Vorthunju Nakhonsri | Pornanong Aramwit
Source: Scientific Reports (article, 2024-03-05)
Field: Materials Science — Biomaterials

Transcriptomic screening of novel targets of sericin in human hepatocellular carcinoma cells Sericin, a natural protein derived from Bombyx mori, is known to ameliorate liver tissue damage; however, its molecular mechanism remains unclear. Herein, we aimed to identify the possible novel targets of sericin in hepatocytes and related cellular pathways. RNA sequencing analysis indicated that a low dose of sericin resulted in 18 differentially expressed genes (DEGs) being upregulated and 68 DEGs being downregulated, while 61 DEGs were upregulated and 265 DEGs were downregulated in response to a high dose of sericin (FDR ≤ 0.05, fold change > 1.50). Functional analysis revealed that a low dose of sericin regulated pathways associated with the complement and coagulation cascade, metallothionine, and histone demethylate (HDMs), whereas a high dose of sericin was associated with pathways involved in lipid metabolism, mitogen-activated protein kinase (MAPK) signaling and autophagy. The gene network analysis highlighted twelve genes, A2M, SERPINA5, MT2A, MT1G, MT1E, ARID5B, POU2F1, APOB, TRAF6, HSPA8, FGFR1, and OGT, as novel targets of sericin. Network analysis of transcription factor activity revealed that sericin affects NFE2L2, TFAP2C, STAT1, GATA3, CREB1 and CEBPA. Additionally, the protective effects of sericin depended on the counterregulation of APOB, POU2F1, OGT, TRAF6, and HSPA5. These findings suggest that sericin exerts hepatoprotective effects through diverse pathways at different doses, providing novel potential targets for the treatment of liver diseases. Sericin ; Transcriptome ; Downregulation and upregulation ; Biology ; Cell biology ; MAPK/ERK pathway ; Chemistry ; Signal transduction ; Biochemistry ; Gene expression ; Gene ; Medicine Silk-based biomaterials and applications ; Protein Hydrolysis and Bioactive Peptides ; Invertebrate Immune Response Mechanisms
Authors: Liam Eade | Matthew P. Sullivan | Timothy M. Allison | David C. Goldstone | Christian G. Hartinger
Source: Chemistry - A European Journal (article, 2024-03-12)
Field: Chemistry — Inorganic Chemistry

Not All Binding Sites Are Equal: Site Determination and Folding State Analysis of Gas‐Phase Protein‐Metallodrug Adducts Modern approaches in metallodrug research focus on compounds that bind protein targets rather than DNA. However, the identification of protein targets and binding sites is challenging. Using intact mass spectrometry and proteomics, we investigated the binding of the antimetastatic agent RAPTA-C to the model proteins ubiquitin, cytochrome c, lysozyme, and myoglobin. Binding to cytochrome c and lysozyme was negligible. However, ubiquitin bound up to three Ru moieties, two of which were localized at Met1 and His68 as [Ru(cym)], and [Ru(cym)] or [Ru(cym)(PTA)] adducts, respectively. Myoglobin bound up to four [Ru(cym)(PTA)] moieties and five sites were identified at His24, His36, His64, His81/82 and His113. Collision-induced unfolding (CIU) studies via ion-mobility mass spectrometry allowed measuring protein folding as a function of collisional activation. CIU of protein-RAPTA-C adducts showed binding of [Ru(cym)] to Met1 caused a significant compaction of ubiquitin, likely from N-terminal S-Ru-N chelation, while binding of [Ru(cym)(PTA)] to His residues of ubiquitin or myoglobin induced a smaller effect. Interestingly, the folded state of ubiquitin formed by His functionalization was more stable than Met1 metalation. The data suggests that selective metalation of amino acids at different positions on the protein impacts the conformation and potentially the biological activity of anticancer compounds. Gas phase ; Chemistry ; Adduct ; Folding (DSP implementation) ; State (computer science) ; Phase (matter) ; Crystallography ; Physical chemistry ; Organic chemistry ; Computer science ; Engineering ; Structural engineering Radioactive element chemistry and processing ; Enzyme Structure and Function ; Porphyrin Metabolism and Disorders
Authors: Richard J. Mandle | C. J. Gibb | Jordan Hobbs
Source: Liquid Crystals (article, 2024-01-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Uncommon building blocks in liquid crystals Just as nematic liquid crystals are widespread in display technology, a small number of building blocks find widespread use in the design and synthesis of liquid crystalline materials.This review explores the intricate relationship between the molecular structure of thermotropic liquid crystals (LCs) and their phase behaviour, emphasising the role of specific structural fragments in determining LC properties.We also detail into the impact of non-conventional building blocks on LC properties by comparing families of materials differentiated by only a single structural variation, allowing us to probe the extent to which deviations from traditional structures can maintain liquid crystallinity.This comprehensive overview not only underscores the importance of specific molecular fragments in LC design but also opens avenues for the innovative use of non-traditional building blocks in the development of new LC materials.Just as the ubiquity of 1,4-disubstituted benzene rings has its genesis (partly) in the extremely robust and predictable synthesis of such systems through cross-coupling chemistry; we consider that, the rapid progress in coupling sp 3 fragments, coupled with the growing availability of suitable building blocks, makes the inclusion of said fragments ever more practical and attractive for use in liquid crystalline systems. Thermotropic crystal ; Liquid crystal ; Materials science ; Crystallinity ; Chemical physics ; Coupling (piping) ; Phase (matter) ; Nanotechnology ; Liquid crystalline ; Organic chemistry ; Composite material ; Optoelectronics ; Chemistry Liquid Crystal Research Advancements ; Nonlinear Dynamics and Pattern Formation ; Molecular spectroscopy and chirality
Authors: Kosuke Anraku | Kenshiro Matsuda | Satoshi Miyata | Hikaru Ishii | Takuya Hosokai | Satoshi Okada | Kazuhiro Nakamura | Kohei Nakao | Ken Albrecht
Source: Journal of Materials Chemistry B (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

A water-soluble luminescent tris(2,4,6-trichlorophenyl)methyl radical-carbazole dyad Organic luminescent radicals are a new class of materials with potential applications not only in light-emitting devices but also in the biochemistry field. New tris(2,4,6-trichlorophenyl)methyl (TTM) radicals with alkoxy-substituted carbazole donors were synthesized and characterized. PEG-substituted carbazole-TTM was found to be water-soluble. The water-soluble TTM radical aqueous solution showed fluorescence at 777 nm and the ability to shorten the longitudinal relaxation time (<i>T</i><sub>1</sub>) of water. The concept of water-soluble luminescent radicals is expected to be used to develop a potential fluorescence and MR dual-use imaging moiety. Carbazole ; Tris ; Photochemistry ; Luminescence ; Dyad ; Materials science ; Chemistry ; Psychology ; Optoelectronics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Lanthanide and Transition Metal Complexes
Authors: Jessica Bowles | Sascha Jähnigen | Federica Agostini | Rodolphe Vuilleumier | Anne Zehnacker | F. Calvo | Carine Clavaguéra
Source: ChemPhysChem (article, 2024-02-07)
Field: Chemistry — Spectroscopy

Vibrational Circular Dichroism Spectroscopy with a Classical Polarizable Force Field: Alanine in the Gas and Condensed Phases Polarizable force fields are an essential component for the chemically accurate modeling of complex molecular systems with a significant degree of fluxionality, beyond harmonic or perturbative approximations. In this contribution we examine the performance of such an approach for the vibrational spectroscopy of the alanine amino acid, in the gas and condensed phases, from the Fourier transform of appropriate time correlation functions generated along molecular dynamics (MD) trajectories. While the infrared (IR) spectrum only requires the electric dipole moment, the vibrational circular dichroism (VCD) spectrum further requires knowledge of the magnetic dipole moment, for which we provide relevant expressions to be used with polarizable force fields. The AMOEBA force field was employed here to model alanine in the neutral and zwitterionic isolated forms, solvated by water or nitrogen, and as a crystal. Within this framework, comparison of the electric and magnetic dipole moments to those obtained with nuclear velocity perturbation theory based on density-functional theory for the same MD trajectories are found to agree well with one another. The statistical convergence of the IR and VCD spectra is examined and found to be more demanding in the latter case. Comparisons with experimental frequencies are also provided for the condensed phases. Vibrational circular dichroism ; Polarizability ; Spectroscopy ; Circular dichroism ; Chemistry ; Force field (fiction) ; Chemical physics ; Molecular physics ; Analytical Chemistry (journal) ; Physical chemistry ; Computational chemistry ; Crystallography ; Molecule ; Physics ; Organic chemistry Molecular spectroscopy and chirality ; Spectroscopy and Quantum Chemical Studies ; Advanced NMR Techniques and Applications
Authors: Wei‐Lin Xie | Z. Hou | Gui‐Xiang Liu | Shuangquan Liao | Ming‐Chao Luo
Source: Journal of Applied Polymer Science (article, 2024-02-26)
Field: Materials Science — Polymers and Plastics

Nucleophiles realizing the reduction of <scp>ZnO</scp> content for vulcanization accompanied by the improvement in thermo‐oxidative resistance for vulcanized isoprene rubbers Abstract At present, vulcanization is an indispensable process in rubber industries and ZnO is an important ingredient in vulcanization reactions. However, ZnO is toxic to aquatic organisms and the use of ZnO is unfavorable to the sustainable development of rubber industry. The decrease of ZnO content without the reduction in properties of rubbers has been an open question in rubber industries. In this work, our group designs nucleophiles with an ability to open the ring of sulfur. With the decrease of ZnO content, the addition of nucleophiles maintains the ring‐opening capacity of sulfur. As a result, changes in several properties of rubbers such as tensile strength, tear strength, and crosslinking density are negligible with the reduction of ZnO content. Also, the thermo‐oxidative resistance of rubbers improves dramatically with the decrease of ZnO content and addition of nucleophiles. Through designing nucleophiles to reduce the content of ZnO, this work provides a strategy to develop sustainable rubber industries. Vulcanization ; Nucleophile ; Natural rubber ; Ultimate tensile strength ; Sulfur ; Materials science ; Tear resistance ; Isoprene ; Ingredient ; Composite material ; Chemistry ; Organic chemistry ; Catalysis ; Copolymer ; Metallurgy ; Polymer ; Food science Polymer composites and self-healing ; Synthesis and properties of polymers ; Polymer Nanocomposites and Properties
Authors: Zitong Wu | Xinchao Liang | Yi Liu | Maoping Xu | Rui Zhu | Guòan Tai
Source: Angewandte Chemie (article, 2024-09-02)
Field: Materials Science — Polymers and Plastics

Synthesis and Anisotropic Memristive Behavior of Borophene Nanosheets Abstract Neuromorphic computing, marked by its parallel computational abilities and low power usage, has become pivotal in advancing artificial intelligence. However, the advancement of neuromorphic computing has faced significant obstacles due to the performance limitations of traditional memory devices struggling with high power consumption and limited reliability. Two‐dimensional (2D) materials have been extensively investigated as high‐performance memristive materials, but they are often restricted by fixed memristive properties, which complicate circuit design and limit flexibility. Here, we report that multilayer borophene nanosheets represent a breakthrough material, displaying anisotropic variable memristive properties. The nanosheets, comprising semiconductor α’‐4H‐borophene sheets and metal β 12 ‐borophene sheets, have been synthesized on aluminum foil surface through chemical vapor deposition method. The multilayer borophene nanosheets exhibit volatile memory behavior in the vertical direction and non‐volatile memory behavior in the planar direction. This innovative class of 2D nanosheets not only overcomes the limitations of conventional memory devices but also expands the potential applications of borophene‐based memories in information storage and in‐memory computing. Borophene ; Nanotechnology ; Nanosheet ; Materials science ; Anisotropy ; Memristor ; Graphene ; Physics Conducting polymers and applications ; Boron and Carbon Nanomaterials Research ; Organoboron and organosilicon chemistry
Authors: Abigail K. Mann | Samuel J. Tonkin | Pankaj Sharma | Christopher T. Gibson | Justin M. Chalker
Source: Advanced Science (article, 2024-12-16)
Field: Materials Science — Polymers and Plastics

Probe‐Based Mechanical Data Storage on Polymers Made by Inverse Vulcanization Big data and artificial intelligence are driving increasing demand for high-density data storage. Probe-based data storage, such as mechanical storage using an atomic force microscope tip, is a potential solution with storage densities exceeding hard disks. However, the storage medium must be modifiable on the nanoscale. While polymers are promising storage media, they face challenges with synthesis, erasing temperatures, and stability. Here, a low-cost and robust polymer system is reported that allows repeated writing, reading and erasing. The polymer is made by inverse vulcanization, providing a network of S─S bonds that can be broken and re-formed repeatedly. This property is leveraged in mechanical indentation to encode information, and thermal S─S metathesis and polymer re-flow to erase. Exquisite control of indentation depth is possible over 1-30 nm. This control enables data encoding not just as a function of the presence or absence of an indent, but also indentation depth. This ternary coding increases the data density four-fold over binary coding. Furthermore, the coding can be done at room temperature which is rare for mechanical information storage. The low cost, ease of synthesis, and dynamic S─S bonds in these polymers are a promising advance in polymer storage media for probe-based data storage. Computer data storage ; Materials science ; Polymer ; Indentation ; Shape-memory polymer ; Nanotechnology ; Vulcanization ; Holographic data storage ; Ternary operation ; Nanoscopic scale ; Composite material ; Computer science ; Computer hardware ; Natural rubber Synthesis and properties of polymers ; Advanced Sensor and Energy Harvesting Materials ; Nanofabrication and Lithography Techniques
Authors: Jiong Pan | Zeda Wang | Bingchen Zhao | Jiaju Yin | Pengwen Guo | Yi Yang | Tian-Ling Ren
Source: Chips (article, 2024-09-24)
Field: Materials Science — Materials Chemistry

Recent Progress of Non-Volatile Memory Devices Based on Two-Dimensional Materials With the development of artificial intelligence and edge computing, the demand for high-performance non-volatile memory devices has been rapidly increasing. Two-dimensional materials have ultrathin bodies, ultra-flattened surfaces, and superior physics properties, and are promising to be used in non-volatile memory devices. Various kinds of advanced non-volatile memory devices with semiconductor, insulator, ferroelectric, magnetic, and phase-change two-dimensional materials have been investigated in recent years to promote performance enhancement and functionality extension. In this article, the recent advances in two-dimensional material-based non-volatile memory devices are reviewed. Performance criteria and strategies of high-performance two-dimensional non-volatile memory devices are analyzed. Two-dimensional non-volatile memory array structures and their applications in compute-in-memory architectures are discussed. Finally, a summary of this article and future outlooks of two-dimensional non-volatile memory device developments are given. Non-volatile memory ; Semiconductor memory ; Computer science ; Non-volatile random-access memory ; Computer memory ; Phase-change memory ; Materials science ; Nanotechnology ; Embedded system ; Memory refresh ; Computer hardware 2D Materials and Applications ; Perovskite Materials and Applications ; Advanced Memory and Neural Computing
Authors: Xinxin Niu | Qian Zhang | Yanfeng Dang | Wenping Hu | Yajing Sun
Source: Journal of the American Chemical Society (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

MolPackL: Quantification and Interpretation of Intermolecular Interactions Driven by Molecular Packing In organic optoelectronic devices, the properties of the aggregated organic materials depend not only on individual molecules or monomers but also significantly on their packing modes. Different from their inorganic counterparts linked by explicit covalent bonds, organic solids exhibit intricate and numerous intermolecular interactions (IMIs). Due to the intrinsic complexity and disorder of IMIs, identifying and understanding them is a formidable challenge in experimental, theoretical, and data-driven approaches. In this work, we constructed an innovative algorithm framework, Molecular Packing Learning (MolPackL), which can accurately quantify elusive IMIs using contact density histograms (CDHs) and efficiently extract intermolecular features for further property prediction of organic solids. It performs satisfactorily in training predictive models of IMI-related properties in molecular crystals. Particularly, the band gap predictive model based on MolPackL achieved the best-reported performance, with an MAE of 0.20 eV and an impressive <i>R</i><sup>2</sup> of 0.92. Class activation mapping (CAM) visually demonstrates MolPackL's accurate identification of effective interaction sites as the molecular packing changes. What is more, the elemental importance analysis verified that the superior score benefits from MolPackL's ability to comprehensively consider multiple influencing factors of IMIs. In summary, MolPackL provides a new framework for quantitative assessment and understanding of the effect of IMIs. The development of MolPackL marks a significant advancement in establishing predictive models of molecular aggregates, deepening the comprehension of IMIs on the material properties. Given the superior performance, we believe that MolPackL will also become a powerful tool in the design of high-performance organic optoelectronic materials. Intermolecular force ; Chemistry ; Molecule ; Chemical physics ; Nanotechnology ; Biological system ; Biochemical engineering ; Computational chemistry ; Organic chemistry ; Materials science Machine Learning in Materials Science ; Conducting polymers and applications ; Luminescence and Fluorescent Materials
Authors: Lingqi Quan | Zhiqi Wang | Yu Zhong | Yiqiang Wu | Hui Zhao | Mi Yan | Fangchao Cheng
Source: Chemical Engineering Journal (article, 2024-11-01)
Field: Materials Science — Materials Chemistry

Rapid photochromism and water-driven ultra-fast fading of cellulose-based composite hydrogels enabled by sodium tungstate Self-healing hydrogels ; Photochromism ; Tungstate ; Composite number ; Sodium tungstate ; Cellulose ; Sodium ; Materials science ; Chemical engineering ; Chemistry ; Polymer chemistry ; Composite material ; Nanotechnology ; Inorganic chemistry ; Organic chemistry ; Tungsten ; Engineering Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications ; Polyoxometalates: Synthesis and Applications
Authors: Yageng Bai | Long Xie | Hongwen Ren | Xueling Cao | Weina Zhang | Fengyu Wen | Yashu He | Jierun Ma | Lin Cheng | Yifan Wang | Haoyuan Tan | Yuxuan Gu | Pengbo Lian | Rui Chen | Jianxin Mu
Source: Applied Materials Today (article, 2024-12-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multifunctional PEEK-derived composites with thermal conductivity, electromagnetic shielding and active/passive thermal management properties Peek ; Composite material ; Materials science ; Electromagnetic shielding ; Thermal conductivity ; Thermal ; Thermal management of electronic devices and systems ; Polymer ; Mechanical engineering ; Physics ; Engineering Electromagnetic wave absorption materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials