jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shengfei Wang
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2023-07-11)
Field: Materials Science — Materials Chemistry

Study of CO2 chemical reconversion by coupling catalysis and non-thermal plasmaEtude de la reconversion chimique du CO2 par couplage catalyse / plasma non-thermique This thesis studies the plasma-catalytic conversion of a mixture composed of methane and carbon dioxide into higher value products. To achieve this, a cold plasma reactor and a series of iron-based catalysts are developed to allow partial dry reforming capable of simultaneously co-producing oxygenated and non-oxygenated higher molecules. This experimental work is accompanied by chemical kinetic modelling work using CHEMKIN. In the first part of this thesis, we present a method for the preparation of nanostructured iron-based catalysts capable of giving a relatively good dispersion of the charge on a silica support in view of the relative simplicity of the method. A complete physic-chemical characterization of these catalysts produced by this method as well as an evaluation of their performance in a plasma catalytic reactor are carried out. We then show that promotion by K doping is an advantageous solution to increase the selectivity of unsaturated. Based on an analysis of the species observed by OES, the modified electric field in the discharge chamber and the molecules adsorbed on the catalytic surface, we propose a global empirical chemical mechanism. The second part of the thesis is devoted to the actual modelling of the process using a chemical model combining the numerical resolution of the gas kinetics equations and the chemical kinetics equations. In this model, both homogeneous and heterogeneous chemistries are considered. Over a series of simulations, we then follow the densities of the reactants, products and main intermediates as a function of time. Successive simulations show that the conversion process breaks down into three distinct phases: excitation (6.0E-08 s), de-excitation (1.0E-07 s) and remanence (1.0E-05 s). The temporal evolutions of the densities of C2 hydrocarbons (C2H6, C2H4 and C2H2) and oxygenates such as alcohols and acids observed experimentally are thus monitored on these three phases. As an opening, we finally propose, on the basis of previous work, to combine an experimental study and a numerical study carried out under the same plasma-catalytic conditions, validate the model, advance in the physic-chemical understanding of this conversion process and suggest prospects for future improvement. Coupling (piping) ; Plasma ; Catalysis ; Chemistry ; Thermal ; Physics ; Materials science ; Thermodynamics ; Organic chemistry ; Nuclear physics ; Metallurgy Catalytic Processes in Materials Science ; Plasma Applications and Diagnostics ; Plasma Diagnostics and Applications
Authors: Najim A. Al‐Masoudi | Raad S. Jihad | Nabeel A. Abdul‐Rida | Amer M. J. Al‐Shamari | Bahjat A. Saeed | Wasfi A. Al‐Masoudi
Source: Research Square (preprint, 2023-07-17)
Field: Chemistry — Organic Chemistry

Synthesis, anticancer, antioxidant activities and in silico studies of novel benzhydrylpiperazine bearing Δ 2 -1,2,3-triazoline hydrides Abstract To investigate the antiproliferative activity associated with the piperazine framework, a series of benzhydryl piperazine derivatives 8–18 were synthesized and characterized both spectroscopically and structurally. The antiproliferative activity of these compounds against eight human tumor cell lines was assessed. Among the tested compounds, compound 11 exhibited the highest potency, effectively inhibiting the proliferation of three selected human cancer cell lines, HL-60, Z138, and DND-41 with IC 50 values of 16.80, 18.50 and 19.20 µM, respectively. Compound 10 displayed IC 50 values of 19.90, 18.00 and 18.50 µM against the cell lines HL-60, Z138 and DND-41, whereas compound 13 showed IC 50 value of 19.90 µM against cell line DND-41. However, all compounds exhibited IC 50 values ranging from 22.95 and 58.45 µM against other tested cancer cell lines. These finding suggest that derivative 11 would be a promising potential lead compound for the development of novel antiproliferative agents. Further compounds 8–18 were evaluated for their antioxidant activity. Additionally, predictive docking studies were performed on the three-dimensional structures of acute myeloid leukemia (CDK2/cyclin A2, PDB: 7B7S, and protein kinase Akt1 PKB alpha, PDB: 4GV1). Piperazine ; Protein Data Bank (RCSB PDB) ; Chemistry ; Docking (animal) ; Stereochemistry ; Cell culture ; Potency ; Myeloid leukemia ; Cell growth ; Lead compound ; Kinase ; In vitro ; Biochemistry ; Cancer research ; Biology ; Medicine ; Organic chemistry Synthesis and biological activity ; Click Chemistry and Applications ; Computational Drug Discovery Methods
Authors: Xinxu Zhu | Gang Xu
Source: Chinese Science Bulletin (Chinese Version) (article, 2023-09-19)
Field: Materials Science — Materials Chemistry

Microenvironment modulation for enhanced photocatalytic hydrogen production in sandwich-structured metal-organic framework composite materials Photocatalysis ; Hydrogen production ; Metal-organic framework ; Composite number ; Materials science ; Modulation (music) ; Metal ; Production (economics) ; Hydrogen ; Chemical engineering ; Composite material ; Catalysis ; Chemistry ; Metallurgy ; Engineering ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Xiaojie Si | Fuqiang Yu | Hao Wang | Lingling Chi | Honglin Dai | Chao Gao | Yingnan Zhu | Hong‐Min Liu | Qiurong Zhang
Source: Research Square (preprint, 2023-05-30)
Field: Chemistry — Organic Chemistry

Design, synthesis and antitumor activity evaluation in vitro of 4,6,7-trisubstituted quinazoline derivatives containing acrylamide moiety Abstract In order to search for new antitumor drugs with high efficiency, a series of novel quinazoline derivatives containing acrylamide group were designed, synthesized and evaluated for antiproliferative activity against four human cancer cell lines (PC-3, H1975, A549 and Eca-109) using MTT assay in vitro. Among them, compound N-(3-((6-((4-cyanobenzyl)oxy)-7-methoxyquinazolin-4-yl)amino)phenyl)acrylamide ( 14m ) showed good anti-tumor proliferation activity against four tested cancer cell lines, with IC 50 values of 1.09 ± 0.04µM to H1975 cell. The antitumor activity was significantly better than that of 5-FU . Further mechanism studies showed that compound 14m inhibit the proliferation and migration of H1975 cells, block its cell cycle at G2/M phase and induce its apoptosis in a concentration dependent and time-dependent manner. Quinazoline ; Acrylamide ; Chemistry ; In vitro ; Moiety ; Apoptosis ; Cell culture ; Cell growth ; MTT assay ; Stereochemistry ; A549 cell ; Cell cycle ; Biochemistry ; Biology ; Organic chemistry ; Polymer Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms
Authors: S. Mohan | M. R. Meera | A. Rathika | R. Premkumar
Source: Journal of Drug Delivery and Therapeutics (article, 2023-12-15)
Field: Chemistry — Organic Chemistry

Exploration of 4-Chloro-3-nitrocoumarin: Spectroscopic Analysis, DFT Insights, Molecular Docking, Assessments of Antibacterial and In Vitro Anticancer Activities as a Potent Bioactive Agent The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the 4-Chloro-3-nitrocoumarin (CNC) molecule were carried out. The CNC compound's pharmacological properties were also investigated utilizing antibacterial and anticancer activity investigations. Initially, the CNC molecule was optimized by the density functional theory B3LYP method with a cc-pVTZ basis set using the Gaussian 09W program. The optimized molecular structure provides the harmonic vibrational frequencies of the CNC molecule. The observed and computed vibrational wavenumbers were assigned and found to be well correlated. UV-Vis absorption spectrum analysis indicates that the molecule contains π→π* electronic transition. Frontier molecular orbitals (FMOs) analysis indicates that the LUMO of CNC molecule is mainly located over the nitro group, it indicates that the nitro group is particularly prone to accepting electrons from other molecules and participate in chemical reactions where acts as an electrophile. Mulliken atomic charge distribution analysis further confirms the FMOs results. The antibacterial test results validate that the CNC molecule exhibits a stronger inhibitory effect on Staphylococcus aureus compared to the other tested bacteria. In vitro anticancer cytotoxicity analysis clearly evidences that the CNC compound inhibits the growth of HeLa cervical cancer cell lines more than A549 lung cancer cell lines. In silico molecular docking study further validates that the CNC molecule inhibits the function of the p38a Mitogen-activated protein kinase 14, which has been associated with cervical cancer. As a result, the present study paves the way for the development of new drugs to treat cervical cancer.&#x0D; Keywords: 4-Chloro-3-nitrocoumarin; DFT; FT-IR; FT-Raman; Anticancer; Molecular docking; Cervical cancer drug. Docking (animal) ; In vitro ; Combinatorial chemistry ; Chemistry ; Computational biology ; Antibacterial activity ; Stereochemistry ; Pharmacology ; Computational chemistry ; Biochemistry ; Biology ; Medicine ; Genetics ; Bacteria Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Metal complexes synthesis and properties
Authors: Feroz Alam | Kafil Akhtar | Veena Maheshwari | Mahboob Hasan
Source: Future Health (article, 2023-11-01)
Field: Materials Science — Biomaterials

Tumor Anti-angiogenesis: Nano-Arsenal will Kill the Crab Angiogenesis: the process of developing new blood vessels from the pre-existing ones is a very crucial process in tumor formation, growth, progression and metastasis. The central role of angiogenesis in tumor growth and progression compels targeting tumor vasculature as a therapeutic mean. Nanoparticles have revolutionized the domain of cancer therapeutics, molecularly targeted anti-cancer drugs represents one of the most significant recent advances in clinical oncology. Various types of nano-drug complexes which targets tumor vasculature preferentially, are being increasingly tested for optimal therapeutic efficacy and minimal side-effects. Here, we review some of these anti-angiogenic nano-drug complexes. Angiogenesis ; Biology ; Cancer research Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Angiogenesis and VEGF in Cancer
Authors: Xiaoxiang Xi | Yukun Chen | Weiming Yuan
Source: Research Square (preprint, 2023-01-09)
Field: Chemistry — Organic Chemistry

Photoinduced Nickel-Catalyzed Reductive Acyl Cross-Coupling: Facile Access to All Carbon Quaternary Aliphatic Ketones Abstract Sterically hindered α-tertiary dialkyl ketones are difficult to synthesize via traditional organometallic approaches. Recently developed reductive acyl-coupling strategy provides an access to α-tertiary dialkyl ketones with using either tertiary acyl electrophiles or tertiary alkyl radical precursors. However, due to the large steric hindrance effect, tertiary acyl donors or alkyl donors are largely restricted to highly strained ring system, thus limited the broad substrate scope of more general tertiary alkyl carboxylic acid derivatives. Herein, we develop a photoinduced nickel-catalyzed reductive acyl-coupling reaction with two different carboxylic acid esters to synthesize steric bulky dialkyl ketones in the absence of exogenous photocatalyst or stoichiometric metal reductant. Various unstrained tertiary acyl electrophiles can couple with 1 o , 2 o , 3 o alkyl radical to afford all carbon quaternary aliphatic ketones including α-tertiary amino ketones with satisfactory yields under mild conditions, which have been previously difficult to access or not yet to be explored in literature. Catalysis ; Nickel ; Quaternary carbon ; Coupling (piping) ; Carbon fibers ; Chemistry ; Coupling reaction ; Combinatorial chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Enantioselective synthesis ; Metallurgy Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques
Authors: Aldita Husna Violita | Safira Dita Arviana | Rislan Faiz Muhammad | Basyar Adnani | Titin Andri Wihastuti | Husnul Khotimah | Shahdevi Nandar Kurniawan | Yuyun Yueniwati
Source: MNJ (Malang Neurology Journal) (article, 2023-07-01)
Field: Chemistry — Organic Chemistry

NEUROPROTECTANT OF 7,8-DIHYDROXYFLAVONE IN ISCHEMIC STROKE THROUGH MODULATION GLUTATHIONE S-TRANSFERASE AND TYROSINE RECEPTOR KINASE C: A BIOINFORMATICS STUDY Background: Times New Roman 9, single space, contains the brief description of the research. Stroke is the greatest cause of disability and mortality worldwide. Several biological mechanisms underlying this disease such as failure of glutamate reuptake and ATP synthesis, resulting in high levels of reactive oxygen species (ROS), neuroinflammatory responses, and apoptosis, resulted in cell death and brain tissue damage. Neurotherapeutics agents are given to affect the pathophysiological pathways and prevent expanding infarct area. Objective: This study aims to analyze the modulation of Gluthatione S-Transferase (GST) and Tyrosine kinase receptor C (TrkC) by 7,8-DHF as neuroprotective agent in ischemic in silico. Methods: This study used in silico simulation to predict 7,8-dihydroxyflavone (DHF) as neuroprotective agent by using PubChem, RCSB, Biovia Discovery Studio, PyRx, and PyMol. This study analyzes the pharmacodynamics, pharmacokinetics, and molecular interactions between 7,8-DHF as a ligand with GST (13GS) and TrkC (6KZC) as protein target, compared to their native ligand. Results: 7,8-DHF may increase intracellular endogenous antioxidants mainly GST and stimulate TrkC to activate further neuron survival signaling. 7,8 DHF has a much lower bond energy (-8.1 Kcal/mol) when it binds to GST compared to the native ligand (-5.9 Kcal/mol). Besides, binding affinity between 7,8-DHF-TrkC was -9 Kcal/mol, while native ligand-TrkC was -10.6 Kcal/mol. This study showed that there were the same amino acid residues between 7,8-DHF-GST and 7,8-DHF-TrkC, compared to their native ligand. Conclusion: As an adaptive response to hypoxia caused by ischemic stroke, these findings are likely to induce protective mechanism through indirectly TrkC activation which regulates neurogenesis and increasing intracellular endogenous antioxidants. Neuroprotection ; Biology ; Tropomyosin receptor kinase C ; Ligand (biochemistry) ; Biochemistry ; Protein Data Bank (RCSB PDB) ; Receptor tyrosine kinase ; Pharmacology ; Receptor ; Platelet-derived growth factor receptor Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Waynah Lou Dacayan
Source: Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

In situ Electrochemical TEM experiments on solid oxide electrolysis materials In situ ; Electrolysis ; Electrochemistry ; Materials science ; Oxide ; Chemical engineering ; Nanotechnology ; Metallurgy ; Chemistry ; Electrode ; Engineering ; Physical chemistry ; Electrolyte Advancements in Solid Oxide Fuel Cells ; Molten salt chemistry and electrochemical processes
Authors: Fan Huang | Zhirui Zhao | Jing‐Ru Feng | Liang Ma | Si‐Jing Ding
Source: Research Square (preprint, 2023-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and Raman Performance Enhancement of Multilayer AuAg Heterostructures with Magnetic Resonance Abstract Significant amplification of surface enhanced Raman scattering (SERS) signals can be achieved mainly by the electric field enhancement in metal core-shell nanostructures, and the enhanced magnetic field is rarely studied. In this study, our team prepared multi-gap Au/AgAu core-shell hybrid nanostructures by using gold nanocup as the core. The overgrowth processes to grow one, two, and three layers of AgAu hybrid nanoshells can produce Au/AgAu 1 , Au/AgAu 2 , and Au/AgAu 3 heteronanostructures. The strong plasmon coupling between the core and shell leads to significant electromagnetic field enhancement. Under the synergistic effect of electromagnetic plasmon resonance and plasmon coupling, Au/AgAu core-shell hybrid nanostructures exhibit excellent SERS signals. We also investigate the effect of the interstitial position of the rhodamine B (RhB) molecule on Raman enhancement in Au/AgAu 3 heteronanostructures. Our research can provide new ideas for the synthesis of multi-gap Raman signal amplifiers based on magnetic plasmon coupling. Raman scattering ; Materials science ; Raman spectroscopy ; Coupling (piping) ; Plasmon ; Heterojunction ; Nanoshell ; Core (optical fiber) ; Optoelectronics ; Nanotechnology ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Tatiana Erhan | Olga Garbuz | Nicon Ungur | Aurélian Gulea
Source: Akademos (article, 2023-08-01)
Field: Chemistry — Organic Chemistry

Synthesis and research of the pharmacophoric properties of some N-(dimethylphenyl) hydrazinecarbotioamide The present study was focused on the synthesis of some N-(dimethylphenyl)hydrazine carbothioamides 1-4, that contain the following N-substituents: 2,4-dimethylphenyl; 2,5-dimethylphenyl; 2,6-dimethylphenyl; 3,4-dimethylphenyl, to increase lipophilicity and N-(dimethylphenyl)-2-(pyridin-2-ylmethylidene)hydrazinecarbothioamides 5-8, analogous of Triapine. The structural formula of the compounds was characterized by means of spectroscopy: FT-IR, 1H-, and 13CRMN, and the molecular structure, for the first time, by means of X-ray diffraction. The study of antioxidant activity has shown that all compounds 1-8 are powerful antioxidants. N-(dimethylphenyl)-2-(pyridin2-ylmethylidene)hydrazinecarbothioamides 5-8 were tested as inhibitors of MCF-7 (breast cancer) cell proliferation. It was found that all the compounds exhibit activity comparable to that of Doxorubicin, among them the compound N-(2,5-dimethylphenyl)-2-(pyridin-2-ylmethylidene)hydrazinecarbothioamide 6, with IC50=0.8 μM/L, demonstrated the highest activity. Lipophilicity ; Hydrazine (antidepressant) ; Chemistry ; Antioxidant ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: G. D.A Bokarev | Г. Н. Баева | A. V. Kazakov | Alina I. Mytareva | A. Yu. Stakheev
Source: Нефтехимия (article, 2023-02-15)
Field: Materials Science — Materials Chemistry

High-Performance Low-Vanadium V2O5/Al2O3 Catalysts for Selective Reduction of NOx: I. Catalytic Properties The study investigates the potential for promoting V2O5/Al2O3 catalysts for selective catalytic reduction of nitrogen oxides with ammonia (NH3-SCR). It was found that the activity of low-V2O5 (2–4 wt %) catalysts can be markedly enhanced (by a factor of 3–4) by their promotion with tungsten oxide. It was shown that a promoted V–W/Al2O3 catalyst that contains 4 wt % of V2O5 can achieve a NOx decomposition efficiency of 90% or even higher in the range of 360–500°C at a GHSV above 100,000 h–1 NOx ; Vanadium ; Catalysis ; Selective catalytic reduction ; Reduction (mathematics) ; Inorganic chemistry ; Selective reduction ; Materials science ; Chemistry ; Organic chemistry ; Combustion Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: 海里 古井 | Kairi Furui | 雅史 大上 | Masahito Ohue
Source: Institutional Repositories DataBase (IRDB) (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry The ultimate ideal in AI-driven drug discovery is the automatic design of specific drugs for individual diseases, yet this goal remains technically distant at present. However, recent advancements in large language models (LLMs) have significantly broadened the scope of applications with various tasks being explored in the chemistry domain. To probe the potential of utilizing LLMs in drug discovery, we organized a contest: the LLM Drug Discovery Challenge. Participants were tasked with proposing molecular structures of active compound candidates for a designated drug target using LLM-based workflows. The proposed chemical structures were evaluated comprehensively through scoring by a panel of five judges with deep expertise in medicinal chemistry, structural biology, and computational chemistry. Nine participants tackled the challenge with their unique methodologies, exploring the possibilities and current limitations of leveraging LLMs in drug discovery. In this rapidly advancing field, we aim to discuss the directions of future developments and what is expected moving forward. Drug discovery ; Scope (computer science) ; CONTEST ; Drug ; Action (physics) ; Ideal (ethics) Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Machine Learning in Bioinformatics
Authors: Rick Mullin﻿
Source: C&EN Global Enterprise (article, 2023-01-16)
Field: Materials Science — Materials Chemistry

DeepCure, Biosero team on AI platform Biosero, a laboratory automation systems firm, will collaborate with DeepCure, an artificial intelligence–enabled drug discovery company, on the development of a fully automated chemistry synthesis platform. The project, undertaken at DeepCure’s facility in Rehovot, Israel, will combine the firm’s AI discovery technology with a suite of Biosero automation software. By joining AI and automated workflows, the partners aim to advance a robotic chemistry platform enabling rapid and cost-effective chemical synthesis. Workflow ; Automation ; Suite ; Software engineering ; Computer science ; Laboratory automation ; Engineering management ; Software ; Drug discovery ; Engineering ; Systems engineering ; Data science ; Chemistry ; Operating system ; Database Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Rick Mullin﻿
Source: C&EN Global Enterprise (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Chemify lands $43 million in funding Chemify, a developer of automated molecular design, discovery, and synthesis technology, has received $43 million in funding in a series A round led by Triatomic Capital. Chemify’s goal is to make complex molecules on demand using a new chemical programming language. Founded in 2019 and spun out of the University of Glasgow in March 2022, the firm is based on chemistry, robotics, and artificial intelligence research performed at the University of Glasgow’s Digital Chemistry Laboratory. The lab is led by Leroy “Lee” Cronin, Chemify’s CEO. Chemify is one of several organizations combining AI and robotics in automated pharmaceutical and materials discovery and synthesis labs. It is a relative newcomer to a field that includes units of IBM , SRI International , and Eli Lilly and Company , as well as myriad academic labs and spin-offs. According to Cronin, what sets Chemify apart is its computational language, XDL, which he says IBM ; Robotics ; Artificial intelligence ; Governor ; Library science ; Management ; Operations research ; Engineering ; Computer science ; Robot ; Nanotechnology ; Economics Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Scientific Computing and Data Management