jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Keyan Zang
Source: Journal of Angiotherapy (article, 2024-06-01)
Field: Materials Science — Biomaterials

Nanotechnology-Enhanced Chemoradiotherapy Using Copper and Gold Nanoparticles for Esophageal Cancer Background : Esophageal cancer is a severe malignancy originating from the cells of the esophagus, a long, hollow tube connecting the throat to the stomach. Current therapeutic and diagnostic approaches for esophageal cancer are insufficient, necessitating improved methods. Nanotechnology-enhanced chemoradiotherapy presents a promising avenue, with nanoparticle (NP) based delivery methods showing effectiveness in radiation, chemotherapy, and imaging. Methods: This study aimed to evaluate the efficacy of copper (Cu) and gold (Au) nanoparticles in enhancing patient outcomes, diagnostic accuracy, and therapeutic efficacy for esophageal cancer. The nanoparticles were prepared and characterized using Scanning Electron Microscopy (SEM). Their anti-esophageal cancer properties and in vitro cytotoxic effects were tested against three cancer cell lines: human Caucasian esophageal carcinoma (OE33), squamous cell carcinoma of the esophagus (KYSE-270), and esophageal junction adenocarcinoma (ESO26). The MTT assay was employed to assess cell viability, focusing on duration and concentration effects, while IC50 values were used to determine antioxidant activity. Results: Both Cu and Au nanoparticles demonstrated significant anti-esophageal cancer capabilities, reducing the viability of OE33, KYSE-270, and ESO26 cell lines in a dose- and time-dependent manner. Notably, Cu NPs exhibited higher antioxidant activity compared to Au NPs, as indicated by their IC50 values. This superior antioxidant activity is likely responsible for the enhanced efficacy of Cu NPs in preventing human esophageal cancer cell proliferation. Conclusion: The findings suggest that Cu and Au nanoparticles possess substantial anti-esophageal cancer properties, with Cu NPs showing higher antioxidant activity and greater potential in inhibiting cancer cell growth. The antioxidant qualities of these nanoparticles are crucial in their ability to prevent esophageal cancer, highlighting their promise as effective agents in nanotechnology-enhanced chemoradiotherapy for esophageal cancer treatment. Further research and clinical trials are warranted to explore their full therapeutic potential and application in clinical settings. Esophageal cancer ; Esophagus ; MTT assay ; Cancer ; Viability assay ; Cancer cell ; Medicine ; Cancer research ; Materials science ; Cell ; Oncology ; Internal medicine ; Chemistry ; Biochemistry Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: José Alberto Hernández-Medina | Cynthia Graciela Flores‐Hernandez | Víctor González-Huitrón | Gabriela Pineda-Chacón | Juventino López‐Barroso
Source: PÄDI Boletín Científico de Ciencias Básicas e Ingenierías del ICBI (article, 2024-12-13)
Field: Materials Science — Materials Chemistry

Predicción de propiedades mecánicas de metamateriales obtenidos por Manufactura aditiva. Los metamateriales mecánicos son materiales diseñados artificialmente con la finalidad de presentar un mejor desempeño gracias a los cambios en la estructura que los conforma y no en su composición química. En algunos casos este tipo de estructuras están basadas en la naturaleza, por ejemplo, el interior de los huesos, panales de abejas. Actualmente, gracias a los avances tecnológicos tanto en software y hardware ha facilitado el diseño y fabricación de estos materiales. La determinación de las propiedades de los metamateriales es realizada por medio de simulación por computadora, pruebas de estrés mecánico o ambos. Para la fabricación de estos metamateriales, en la mayoría de los casos se recurre a la manufactura aditiva. Recientemente, las investigaciones han mostrado interés en predecir el comportamiento mecánico de estos metamateriales usando diferentes técnicas entre las cuales destacan las redes neuronales. Computer science Material Selection and Properties ; Engineering and Information Technology
Authors: Institut Teknologi Sepuluh Nopember | N. Ridho | R. Dwi | Setia Budi | R. Felza
Source: Eurasian Journal of Mathematical and Computer Applications (article, 2024-12-01)
Field: Chemistry — Organic Chemistry

CAPSULE NETWORK SEVERAL YEARS LATER: A BIBLIOMETRIC ANALYSIS Bibliometric analysis aims to identify research trends, spot research centers, and find research gaps. We conducted a bibliometric analysis of the Capsule Network method from 2018 to 2023. The research flow began with data collection from Google Trends, Open Knowledge Maps and Scopus. Google Trends was used to get a rough idea of interest over time and the most popular countries. Open Knowledge Maps analysis helped identify intersections between papers related to Capsule Network. The primary data was obtained from Scopus, which was analyzed using ScienceDirect to determine the subject area and Publish or Perish to obtain metadata. The metadata was then analyzed using VOSviewer to identify keyword associations and understand annual trends, the number of articles, and most citations. We also searched for research gaps connected to the Connected Paper website to identify topics that could be developed in the future. The analysis showed a decline in interest in the Capsule Network method. We obtained 170 papers identified in Scopus with the highest publication in 2019 with 50 papers, then decreased by 86% in the following years. Most publications are in IEEE Access with the dominant subject area being Computer Science. The research gap that we can propose is related to quantum computation. We suggest further research on quantum computing which has excellent potential for the future development of the Capsule Network method. Network analysis ; Bibliometrics ; Data science ; Computer science ; Regional science ; Geography ; Library science ; Engineering Chemical synthesis and alkaloids
Authors: H. M. Nagesh | Muhammad Kamran Siddiqui
Source: arXiv (Cornell University) (preprint, 2024-05-13)
Field: Chemistry — Organic Chemistry

On Nirmala indices based entropy measures for the complex structure of ruthenium bipyridine A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and quantitative structure-property relationships (QSPR), topological indices are used to predict the physicochemical properties of chemical compounds. Graph entropies have evolved as information-theoretic tools to investigate the structural information of a molecular graph. In this study, we compute the Nirmala index, the first and second inverse Nirmala index of the complex structure of ruthenium bipyridine, with the help of its M-polynomial. Furthermore, entropy measures for the complex structure of ruthenium bipyridine are computed using Shannon's entropy model. The comparison between the Nirmala indices and their associated entropy measures is presented through numerical computation. The correlation between the Nirmala indices and associated entropy measurements is then examined using a regression model. Finally, it is shown that the structural characteristics and properties of the complex structure of ruthenium bipyridine will be predicted by Nirmala indices-based entropy measures rather than the Nirmala indices. Ruthenium ; Entropy (arrow of time) ; Mathematics ; Chemistry ; Thermodynamics ; Physics ; Organic chemistry ; Catalysis Chemical Thermodynamics and Molecular Structure ; Thermography and Photoacoustic Techniques ; Computational Drug Discovery Methods
Authors: Juan C. Mejuto
Source: Compounds (article, 2024-02-21)
Field: Chemistry — Organic Chemistry

Milestones and New Challenges in Compounds Since 2021, we have been immersed in the challenge of publishing a journal that constitutes a form of communication of scientific achievements in the field of the synthesis and characterization of chemical compounds from a theoretical and experimental point of view [...] Computer science Organic Chemistry Cycloaddition Reactions ; Chemical Synthesis and Reactions ; Synthesis and Biological Evaluation
Authors: Natarajan Chidambaram | Muhammad Kamran | Deepa Balasubramanian | Shahzaib Hameed | Saba Mehmood | Wasim Raza | Aamir Hussain Khan | Zainab Iqbal
Source: JTAM (Jurnal Teori dan Aplikasi Matematika) (article, 2024-03-30)
Field: Chemistry — Spectroscopy

Novel Distance-Based Molecular Descriptors for Styrene Butadiene Rubber Structures Styrene-butadiene rubber (SBR) is a general-purpose rubber produced from a copolymer of styrene and butadiene. It is used largely in automobile and truck tires. In general, it is considered to be an abrasion-resistant replacement for natural rubber. In this article, we compute a set of recently introduced distance-based topological descriptors namely, Zagreb connection indices and reformulated Zagreb connection indices for the SBR structures. Zagreb indices and Reformulated Zagreb indices were applied to forecast numerous molecular properties through QSAR studies of boiling point, Molar volume and bioactivity. These indices offer a quick and effective measure of molecular complexity and features of their composition resulting in approximate molecular behavior. Styrene-butadiene ; Natural rubber ; Styrene ; Materials science ; Computer science ; Polymer science ; Composite material ; Polymer ; Copolymer Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses ; Various Chemistry Research Topics
Authors: Ori Brookstein | Eyal Shimoni | Dror Eliaz | Nili Dezorella | Idan Biran | Katya Rechav | Ehud Sivan | Anna Kozell | Ulyana Shimanovich
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-04-16)
Field: Materials Science — Biomaterials

The Natural Material Evolution and Stage-wise Assembly of Silk Along the Silk Gland Abstract Silk fibers, with their highly ordered structure and mechanically superb properties, are produced in arthropod glands at minimal energy input and ambient conditions, a remarkable feat yet to be achieved synthetically. Due to the high instability and shear sensitivity of the silk protein feedstock, understanding silk fiber formation has been largely limited to in-vitro studies of certain gland sections, offering only a fragmented view of this process. Here, we monitor the whole silk feedstock processing in-situ , at the nano- to micron-scales, through imaging its progressive macromolecular assemblies and phase transitions along the entire Bombyx mori silkworm silk gland. This is done by combining state-of-the-art microscopy techniques, such as cryogenic sample preparation, fixation, and imaging. Our work reveals that fibroin assembles into micron-sized spherical storage “compartments” in the posterior and middle gland sections, a state that ensures its stability and avoids premature fibrillation. These compartments undergo several structural transformations along the gland and eventually disassemble at the entry to the anterior section, before the silk feedstock spinning begins. The spinning itself commences via a series of structural transitions, from the alignment of protein chains in liquid feedstock, through the formation of several fibrillated nano-structures and, in the final stage, a network of cross-linked nano-bundles, which determines the structure and properties of the final microfiber. Importantly, the length of the anterior section of the silk gland enables such gradual and balanced structural transitions. This direct imaging of silk’s natural formation process can help formulate a template for the transformation of fibrillar proteins into synthetic bio-fibers. Dedication This work is dedicated to the memory of Dr. Eyal Shimoni, who was a valued colleague and a dear friend. Eyal was a vital part of this research and was essential in shaping its direction. He will be deeply missed for his intellect, mindfulness, creativity, and unwavering dedication to scientific development. Though he is no longer with us, his influence and spirit continue to inspire us in our scientific pursuits. May his passion for discovery and commitment to excellence live on through this work. SILK ; Stage (stratigraphy) ; Polymer science ; Natural (archaeology) ; Materials science ; Composite material ; Biology ; Paleontology Silk-based biomaterials and applications
Authors: Alessandra Stefan | Alberto Mucchi | Alejandro Hochkoeppler
Source: Archives of Biochemistry and Biophysics (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

The catalytic action of human d-lactate dehydrogenase is severely inhibited by oxalate and is impaired by mutations triggering d-lactate acidosis d-lactate dehydrogenases are known to be expressed by prokaryotes and by eukaryotic invertebrates, and over the years the functional and structural features of some bacterial representatives of this enzyme ensemble have been investigated quite in detail. Remarkably, a human gene coding for a putative d-lactate dehydrogenase (DLDH) was identified and characterized, disclosing the occurrence of alternative splicing of its primary transcript. This translates into the expression of two human DLDH (hDLDH) isoforms, the molecular mass of which is expected to differ by 2.7 kDa. However, no information on these two hDLDH isoforms is available at the protein level. Here we report on the catalytic action of these enzymes, along with a first analysis of their structural features. In particular, we show that hDLDH is strictly stereospecific, with the larger isoform (hDLDH-1) featuring higher activity at the expense of d-lactate when compared to its smaller counterpart (hDLDH-2). Furthermore, we found that hDLDH is strongly inhibited by oxalate, as indicated by a K<sub>i</sub> equal to 1.2 μM for this dicarboxylic acid. Structurally speaking, hDLDH-1 and hDLDH-2 were determined, by means of gel filtration and dynamic light scattering experiments, to be a hexamer and a tetramer, respectively. Moreover, in agreement with previous studies performed with human mitochondria, we identified FAD as the cofactor of hDLDH, and we report here a model of FAD binding by the human d-lactate dehydrogenase. Interestingly, the mutations W323C and T412 M negatively affect the activity of hDLDH, most likely by impairing the enzyme electron-acceptor site. Tetramer ; Biochemistry ; Lactate dehydrogenase ; Enzyme ; Dehydrogenase ; Cofactor ; Gene isoform ; Biology ; Oxalate ; Chemistry ; Gene Enzyme Structure and Function ; Protein Structure and Dynamics ; Hemoglobin structure and function
Authors: Lawrence Onyeoma MADU | Gbenga Samson OGUNMEFU | Victor Ehoche OKO | A O Kalu | Hajara Oyiza YUSUF | Jennifer EROMOSE
Source: Environmental Studies Journal (article, 2024-08-01)
Field: Materials Science — Polymers and Plastics

Evaluation of Enhanced Mechanical Properties in Natural Rubber Hybrid Reinforced with Industrial Waste (Ceramic) This study assessed the mechanical properties of hybrid composite vulcanizates made from natural rubber with ceramics industrial waste and carbon black as filler. Ceramic waste was characterized using Xray Diffraction (XRD) and Xray Fluorescence (XRF). Natural rubber (NR) was filled with ceramic powder and carbon black at varying ratios of filler loading as follow; 00, 60/00, 50/10, 40/20, 30/30, 20/40, 10/50, 0/60. The mechanical properties of the hybrid composites evaluated include; tensile strength, young modulus, Flexural Strength, Flexural modulus, Abrasion Resistance and hardness. The result obtained shows the presence of SiO2, Al2O3, Fe2O3, TiO2, CaO, MgO, Na2O, K2O in the ceramic composition and SiO2 appears to be the largest compound in the ceramic. The ceramic/CB ratio of 40/20 shows the highest tensile strength (40.00 MPa), while the modulus was highest with ratio of 60/0. The highest flexural strength (27.00 MPa) was at ceramic/CB ratio 0/60 while the lowest (19.67 MPa) was at ratio of 60/0. The flexural modulus of NR composite began to increases and peaked as the CB increases with the ceramic (40/20 pphr) filler loading at 436.33 MPa. The hardness of the hybrid composite increased as the CB concentration increased with maximum hardness obtained with ceramic/CB ratio 20/40 (47.00 shore A). At ratio of 30/30 the wearing rate was lowest (higher abrasion resistance) at 97.89, Ceramic waste can improve the mechanical properties of the natural rubber vulcanizates by increasing its elasticity, and abrasion resistance if used alone as a filler. Natural rubber ; Ceramic ; Materials science ; Composite material ; Waste management ; Engineering Natural Fiber Reinforced Composites ; Innovative concrete reinforcement materials ; Innovations in Concrete and Construction Materials
Authors: David Shulman | Assaf Israeli | Yael Botnaro | Ori Margalit | Oved Tamir | Shaul Naschitz | Dan Gamrasni | Ofer M. Shir | Itai Dattner
Source: Journal of Agricultural Biological and Environmental Statistics (article, 2024-07-17)
Field: Chemistry — Analytical Chemistry

Physics-Guided Inverse Regression for Crop Quality Assessment Abstract We present an innovative approach leveraging Physics-Guided Neural Networks (PGNNs) for enhancing agricultural quality assessments. Central to our methodology is the application of physics-guided inverse regression, a technique that significantly improves the model’s ability to precisely predict quality metrics of crops. This approach directly addresses the challenges of scalability, speed, and practicality that traditional assessment methods face. By integrating physical principles, notably Fick’s second law of diffusion, into neural network architectures, our developed PGNN model achieves a notable advancement in enhancing both the interpretability and accuracy of assessments. Empirical validation conducted on cucumbers and mushrooms demonstrates the superior capability of our model in outperforming conventional computer vision techniques in postharvest quality evaluation. This underscores our contribution as a scalable and efficient solution to the pressing demands of global food supply challenges. Quality (philosophy) ; Inverse ; Regression ; Quality assessment ; Crop ; Statistics ; Econometrics ; Mathematics ; Environmental science ; Physics ; Engineering ; Forestry ; Geography ; Reliability engineering ; Evaluation methods Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Mineral Processing and Grinding
Authors: Ke Ma | Jie Liu | Zequan Huang | Mengyue Wu | Dong Liu | Jinwei Ren | Aili Fan | Wenhan Lin
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Three-dimensional structural alignment based discovery and molecular basis of AtoB, catalyzing linear tetracyclic formation Enzymes from the nuclear transport factor 2-like (NTF2-like) superfamily represent a rare group of biocatalysts with diverse catalytic functions facilitating intriguing skeleton formations. However, most proteins of this family remain enigmatic and await further elucidation. In this study, a combination of protein structural alignment with clustering analysis uncovers a new aldolase, AtoB, belonging to the NTF2-like superfamily. AtoB catalyzes the key intramolecular aldol reaction in linear tetracyclic meroterpenoid biosynthesis. The X-ray crystal structures of AtoB and AtoB-ligand complex are established at 1.9 Å and 1.6 Å resolution, respectively, revealing the rotation of the α4 helix and key residues in the active site for substrate binding. Molecular docking and site-directed mutagenesis demonstrate an acid-base pair involved in the AtoB-catalyzed aldol reaction, of which Arg59 is responsible for stereocontrol of hydroxylated C-10a during condensation. These findings provide valuable information for understanding the catalytic mechanisms of the AtoB-catalyzed aldol reaction. Additionally, a branching biosynthetic pathway of aspertetranones is elucidated during the exploration of the natural substrate of AtoB. Basis (linear algebra) ; Chemistry ; Computational biology ; Stereochemistry ; Mathematics ; Biology ; Geometry Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Haoyang Wu | A. Mark Payne | Hao‐Wei Pang | Angiras Menon | Colin A. Grambow | Duminda S. Ranasinghe | Xiaorui Dong | Alon Grinberg Dana | William H. Green
Source: ChemRxiv (preprint, 2024-04-21)
Field: Chemistry — Organic Chemistry

Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions Obtaining accurate enthalpies of formation of chemical species, Hf, often requires empirical corrections that connect the results of quantum mechanical (QM) calculations with the experimental enthalpies of elements in their standard state. One approach is to use atomization energy corrections (AECs) followed by bond additivity corrections (BACs), such as those defined by Petersson et al. or Anantharaman and Melius. Another approach is to utilize isodesmic reactions (IDRs) as shown by Buerger et al. We implement both approaches in Arkane, an open-source software that can calculate species thermochemistry using results from various QM software packages. In this work, we collect 421 reference species from the literature to derive Hf corrections, and fit AECs and BACs for 15 commonly used model chemistries. We find that both types of BACs yield similar accuracy, although Anantharaman and Melius-type BACs appear to generalize better. Furthermore, BACs tend to achieve better accuracy than IDRs for commonly used model chemistries, and IDRs can be less robust because of the sensitivity to the chosen reference species and reactions. Overall, Anantharaman and Melius-type BACs are our recommended approach for achieving accurate QM corrections for enthalpies. Isodesmic reaction ; Thermochemistry ; Additive function ; Quantum ; Computational chemistry ; Quantum chemical ; Quantum chemistry ; Chemistry ; Standard enthalpy of formation ; Thermodynamics ; Physical chemistry ; Mathematics ; Physics ; Organic chemistry ; Quantum mechanics ; Molecule ; Supramolecular chemistry Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Various Chemistry Research Topics
Source: Letters in Applied NanoBioScience (article, 2024-09-30)
Field: Chemistry — Organic Chemistry

Analysis of Phytochemicals from Camptotheca acuminata, Curcuma longa, and Diphylleia grayi Against a Complex of ERK2 with Catechol Cancer remains a daunting global health challenge that requires continuous efforts to understand its underlying mechanisms and develop novel therapeutic strategies. This comprehensive research focuses on recent advances in cancer research, focusing on emerging therapies and the challenges encountered in the fight against this complex disease. This work used different phytochemicals obtained from Camptotheca acuminata, Curcuma longa, and Diphylleia grayi to verify the Complex of ERK2 with Catechol (PDB - 4ZXT), a receptor for lung cancer. The complex of ERK2 with Catechol was used to study the binding interactions through the molecular docking model. This study has found that most of the compounds have the potential to inhibit the disorder. Compounds, especially 10-hydroxycamptothecin from Camptotheca acuminata, Cyclocurcumin from Curcuma longa, and Diphyllin from Diphylleia grayi, have the minor binding energies of -7.62 kcal/mol, -7.41 kcal/mol, and -7.99 kcal/mol, respectively, which can inhibit the receptor. This study will provide insights into possible treatments for lung cancer during interactions between various phytochemicals and cancer receptors. We can take the compounds to in vitro studies to find a more effective compound. Curcuma ; Docking (animal) ; Catechol ; Chemistry ; Traditional medicine ; Biochemistry ; Pharmacology ; Computational biology ; Biology ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Genomics, phytochemicals, and oxidative stress