jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pınar Özdemir | Günay Kaya Kantar | Arif Taner Özgüney | Selami Şaşmaz
Source: TEKSTİL VE KONFEKSİYON (article, 2022-12-16)
Field: Materials Science — Materials Chemistry

A New Water-Soluble Zinc Azaphthalocyanine Containing Azo Groups: Synthesis, Characterization, Fastness and Antibacterial Properties on Cotton Fabric A novel water-soluble zinc azaphthalocyanine containing azo groups (Azo-ZnAzaPc) was synthesized and characterized using FT-IR, 1H NMR, 13C NMR, UV–vis, MS and elemental analysis. A dyeing experiment was performed on cationic cotton fabric with this dye via exhaustion process. The dyed fabric was examined for color fastness to light, water, washing, perspiration and rubbing according to ISO standards. Antibacterial properties of the fabric were evaluated against two types of bacteria: Staphylococcus Aureus (S. Aureus) and Klebsiella Pneumoniae (K. pneumoniae) according to ASTM E2149-01 and to AATCC 100 standards. Significant reduction of K. pneumoniae bacteria, rated as 95,91 %, was observed according to ASTM E2149-01 standard. Antibacterial activities and color fastness evalution results of the azaphthalocyanine and of the similar phthalocyanine structure were presented for comparison. Dyeing ; Cationic polymerization ; Nuclear chemistry ; Zinc ; Antibacterial activity ; Staphylococcus aureus ; Elemental analysis ; Chemistry ; Proton NMR ; Klebsiella pneumoniae ; Bacteria ; Materials science ; Polymer chemistry ; Organic chemistry ; Escherichia coli ; Biochemistry ; Biology Porphyrin and Phthalocyanine Chemistry ; TiO2 Photocatalysis and Solar Cells ; Photodynamic Therapy Research Studies
Authors: Daniela Shveid Gerson | Jaime Shalkow Klincovstein
Source: Anales Médicos de la Asociación Médica del Centro Médico ABC (article, 2022-01-01)
Field: Materials Science — Biomaterials

Nanomedicina y nanopartículas en una nueva era oncológica HIC = High income countries. LMIC = Low and middle income countries. CO = Carbon hydroxide. O 2 = Two atoms of oxygen. CRISPR/CAS9 = Clustered regularly interspaced short palindromic repeats and CRISPR-associated protein 9. Political science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Mohamed S. M. Soliman | Asmaa Abdella | Yehia A. Khidr | Gamal Osman Hassan | Mohamed Abdullah Aladadh | Rafaat M. Elsanhoty
Source: Research Square (preprint, 2022-06-13)
Field: Materials Science — Biomaterials

Pharmacological Activities and Characterization of Phenolic and Flavonoid Compounds in Solenostemma argel Extract Flavonoid ; Traditional medicine ; Chemistry ; Medicine ; Biochemistry ; Antioxidant Phytochemistry and Bioactive Compounds ; Phytochemical compounds biological activities ; Phytochemistry and Bioactivity Studies
Authors: Balbina J. Plotkin | Alexis Borrelli | Matthew Erbst | Victoria Zheng | Monika I. Konaklieva | Nicholas Schileru | Ira M. Sigar
Source: World Journal of Biology Pharmacy and Health Sciences (article, 2022-09-10)
Field: Chemistry — Organic Chemistry

Multifunctionality of statins as antimicrobials The potential of statins as antimicrobials has been recognized for more than a decade; unfortunately, minimal progress in exploring this promise. This mini review highlights the structure of statins and their relevance as antimicrobial co-drug. The current information on the inhibition mechanism of statins on bacterial, fungal, viral, and biofilms is also described. Antimicrobial ; Mechanism (biology) ; Antimicrobial drug ; Relevance (law) ; Medicine ; Computational biology ; Microbiology ; Biology ; Political science ; Physics Click Chemistry and Applications ; Microbial Natural Products and Biosynthesis ; Computational Drug Discovery Methods
Authors: M.Ya. Golovenko
Source: Fìzìologìčnij žurnal (article, 2022-09-13)
Field: Chemistry — Organic Chemistry

CATION CHANNELS - MOLECULAR TARGETS FOR POTENTIAL DRUGS WITH AN ANALGESIC MECHANISM OF ACTION Ion channels ensure the functioning of the nervous system because they are involved in the depolarization of neurons, axonal conduction and the release of neurotransmitters. They are located in the membranes of all excitable tissues and are involved in the mechanisms of nociception. Modulation of ion channel signaling by small molecules can be effective in inhibiting the course of pain syndromes of various etiologies. A small number of ion channels are currently identified as potential targets for the development of antinociceptive drugs, as evidenced by medicinal chemistry data and various biophysical and pharmacological studies. This review provides examples of selective cation channel modulators as novel therapeutic agents for analgesia and prospects for the creation of innovative channel-targeted analgesic drugs. Ion channel ; Analgesic ; Nociception ; Mechanism (biology) ; Depolarization ; Neuroscience ; Nervous system ; Mechanism of action ; Chemistry ; Pharmacology ; Medicine ; Biophysics ; Biology ; Receptor ; Biochemistry Chemical synthesis and pharmacological studies ; Healthcare and Venom Research ; Pain Mechanisms and Treatments
Authors: Hantao Lin
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2022-04-14)
Field: Chemistry — Inorganic Chemistry

Evaluation de la contribution du mécanisme d'échange isotopique à l'épuration de l'iode radioactif Le charbon actif (CA) de qualité nucléaire est co-imprégné au KI (1 w.t%) et à la TEDA (5 w.t%) pour améliorer l'efficacité du piégeage des espèces iodées, en particulier dans des conditions humides. Malgré l'utilisation extensive des CA imprégnés au KI dans les réseaux de ventilation, un certain nombre de questions est resté non résolu, notamment en ce qui concerne la réactivité de KI basée sur un mécanisme d'échange isotopique. Dans ce contexte, cette thèse vise à étudier la performance des CA pour la rétention de CH3I radioactif dans différentes configurations expérimentales, dans le but d’observer ce mécanisme avant de quantifier sa contribution dans un second temps. Différentes combinaisons d'imprégnation du CA commerciale ont été utilisées dans le cadre de la thèse. Ces matériaux présentent une microporosité bien développée (Vmicro / Vpore > 94%), avec un diamètre de micropore d'environ 0.5 nm adapté à la rétention de CH3I par physisorption. En outre, les imprégnants avec la quantité attendue ont été trouvés localisés dans la porosité interne. La performance des CA pour la rétention de CH3I radioactif a été étudiée dans différentes configurations expérimentales. En utilisant des protocoles basés sur la détermination des DF (T = 20 °C, HR = 40% et 90%), l'affinité de l'adsorption d'eau par les CA imprégnés au KI conduit à la réduction des performances, en fonction de la teneur en KI, à HR = 40%. A HR = 90%, le mécanisme de rétention est gouverné par l'échange isotopique comme si 90% de la microporosité était occupée par des molécules d'eau. Une augmentation légère des DF a été ainsi observée après l’imprégnation au KI (DF~10). Une amélioration plus significative a été observée en présence de TEDA (DF~102), en raison de sa réactivité. A la lumière de ces considérations, le mécanisme d’échange isotopique semble être mis en évidence expérimentalement pendant la percée du filtre. En conséquence, de nouvelles méthodologies expérimentales ont été développées afin de mesurer les courbes de percée vis-à-vis de CH3I stable ou radioactif en utilisant notamment les CA imprégnés au KI (T = 20 - 30 °C, conditions sèches). Une amélioration significative des performances du CA pendant la phase de percée est observée après l'imprégnation au KI. Une contribution relative due à l'échange isotopique d'environ 19% a été calculée pour une percée de 1% en utilisant un charbon imprégné à 5 w.t% en KI. Le dispositif expérimental développé pour les mesures en actif a ainsi permis de fournir des premiers éléments importants concernant la quantification de l'échange isotopique. Radiochemistry ; Iodine ; Radioactive iodine ; Chemistry ; Environmental science ; Environmental chemistry ; Medicine Radioactive element chemistry and processing ; Nuclear Physics and Applications ; Nuclear Materials and Properties
Authors: Yi Yu | Karl Börjesson
Source: Machine Learning Science and Technology (article, 2022-10-12)
Field: Materials Science — Materials Chemistry

Chemical transformer compression for accelerating both training and inference of molecular modeling Abstract Transformer models have been developed in molecular science with excellent performance in applications including quantitative structure-activity relationship (QSAR) and virtual screening (VS). Compared with other types of models, however, they are large and need voluminous data for training, which results in a high hardware requirement to abridge time for both training and inference processes. In this work, cross-layer parameter sharing (CLPS), and knowledge distillation (KD) are used to reduce the sizes of transformers in molecular science. Both methods not only have competitive QSAR predictive performance as compared to the original BERT model, but also are more parameter efficient. Furthermore, by integrating CLPS and KD into a two-state chemical network, we introduce a new deep lite chemical transformer model, DeLiCaTe. DeLiCaTe accomplishes 4× faster rate for training and inference, due to a 10- and 3-times reduction of the number of parameters and layers, respectively. Meanwhile, the integrated model achieves comparable performance in QSAR and VS, because of capturing general-domain (basic structure) and task-specific knowledge (specific property prediction). Moreover, we anticipate that the model compression strategy provides a pathway to the creation of effective generative transformer models for organic drugs and material design. Transformer ; Inference ; Computer science ; Quantitative structure–activity relationship ; Applicability domain ; Machine learning ; Training set ; Artificial intelligence ; Voltage ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Silpa Saji.S | Namitha K.N | Shaiju S Dharan
Source: International Journal of Research and Review (article, 2022-12-08)
Field: Chemistry — Organic Chemistry

Ferrocenyl Benzimidazole: A Promising Molecule Organometallic compound ferrocene formation was a serendipity and due to its "barrel-shape" which grants 3D geometry of the organometallic compound it has an optimal spatial design for better fitting and connection inside the pockets of the dynamic site in natural targets and receptors. The benzimidazole motif has developed to be a significant privileged heterocyclic platform. Ferrocenyl benzimidazole is a complex organic compound having ferrocene an organometallic compound attached to the 2-position of benzimidazole an aromatic heterocyclic compound. Ferrocene benzimidazole derivatives have attracted lots of attention for the construction of new compounds due to their wide applications. By combining ferrocene and benzimidazole produce a vast range of pharmacological actions. Synthetic method and pharmacological effects of various ferrocenyl benzimidazole derivatives were examined. This review gives the medicinal activities of 2- ferrocenyl benzimidazole derivatives like cytotoxic activity, anti-malarial, anti-microbial, anti-fungal etc. were furnished. Keywords: ferrocene, benzimidazole, cyclopentadiene, 2-ferrocenyl benzimidazole, cytotoxic, anti-malarial. Benzimidazole ; Ferrocene ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Ferrocene Chemistry and Applications ; Inorganic and Organometallic Chemistry ; Synthesis and biological activity
Authors: Rupali R Chaudhary Pramod W Ramteke
Source: Polymer Science Peer Review Journal (article, 2022-04-06)
Field: Materials Science — Polymers and Plastics

Nanopolymer: Overview, Innovation and Applications Polymer Science: Peer Review Journal Nanopolymer: Overview, Innovation and Applications Subhash R Somkuwar1, Rupali R Chaudhary2* and Pramod W Ramteke3* 1Department of Botany, Dr. Ambedkar College, India 2Department of Botany, Sant Gadge Maharaj Mahavidyalaya Hingna, India 3Department of Biotechnology and Biochemistry, Dr. Ambedkar College, India *Corresponding author:Rupali R Chaudhary and Pramod W Ramteke, Department of Botany, Sant Gadge Maharaj Mahavidyalaya Hingna, and Department of Biotechnology and Biochemistry, Dr. Ambedkar College, Deekshabhoomi, Nagpur (MS), India Submission: February 09, 2022;Published: April 06, 2022 DOI: 10.31031/PSPRJ.2022.03.000562 ISSN: 2770-6613 Volume3 Issue3 Library science ; Engineering ; Biotechnology ; Management ; Biology ; Computer science ; Economics Polymer Nanocomposite Synthesis and Irradiation ; Electrostatics and Colloid Interactions ; Coconut Research and Applications
Authors: Arpana Purohit | Lakshmi Soni | Lakshmi Thakur | Jaydev Shrivastava | Khaleel Khan | Karan Shrivastava | Sameeksha Jain
Source: International Journal of Medical Sciences and Pharma Research (review, 2022-12-15)
Field: Materials Science — Biomaterials

A Review on Nanotechnology in Cancer Diagnosis and Therapy: it’s Application Cancer is a leading cause of death and poor quality of life globally. Even though several strategies are devised to reduce deaths, reduce chronic pain and improve the quality of life, there remains a shortfall in the adequacies of these cancer therapies. Among the cardinal steps towards ensuring optimal cancer treatment are early detection of cancer cells and drug application with high specificity to reduce toxicities. Due to increased systemic toxicities and refractoriness with conventional cancer diagnostic and therapeutic tools, other strategies including nanotechnology are being employed to improve diagnosis and mitigate disease severity. Over the years, immunotherapeutic agents based on nanotechnology have been used for several cancer types to reduce the invasiveness of cancerous cells while sparing healthy cells at the target site. Nanomaterials including carbon nanotubes, polymeric micelles and liposomes have been used in cancer drug design where they have shown considerable pharmacokinetic and pharmacodynamic benefits in cancer diagnosis and treatment. In this review, we outline the commonly used nanomaterials which are employed in cancer diagnosis and therapy. We have highlighted the suitability of these nanomaterials for cancer management based on their physicochemical and biological properties. We further reviewed the challenges that are associated with the various nanomaterials which limit their uses and hamper their translatability into the clinical setting in certain cancer types. Keywords: Nanomaterials, Nanotechnology, Cancer, Diagnosis, Treatment. Cancer ; Cancer therapy ; Disease ; Medicine ; Nanotechnology ; Cancer treatment ; Drug delivery ; Applications of nanotechnology ; Intensive care medicine ; Materials science ; Pathology ; Internal medicine Nanoparticle-Based Drug Delivery
Authors: Małgorzata Bołt | Eveline H. Tiekink | Thomas Hansen | F. Matthias Bickelhaupt | Trevor A. Hamlin
Source: European Journal of Organic Chemistry (article, 2022-11-09)
Field: Chemistry — Organic Chemistry

C(<i>sp</i><sup>n</sup>)−X (n=1–3) Bond Activation by Iron Abstract The iron‐catalyzed oxidative addition of C( sp n )−X bonds (n=1–3 and X=H, CH 3 , Cl) in archetypal model substrates H 3 C−CH 2 −X, H 2 C=CH−X and HC≡C−X to Fe(CO) 4 was investigated using relativistic density functional theory at ZORA‐OPBE/TZ2P. The C( sp n )−X bonds become substantially stronger going from C( sp 3 )−X to C( sp 2 )−X to C( sp )−X, whereas the oxidative addition reaction barrier decreases along this series. Our activation strain and energy decomposition analyses expose that the decreased reaction barrier for the oxidative addition going from sp 3 to sp 2 to sp stems from a relief of the destabilizing (steric) Pauli repulsion between the catalyst and substrate. This originates from the decreasing coordination number of the carbon atom that goes from four in C( sp 3 )−X to three in C( sp 2 )−X to two in C( sp )−X. In analogy with our previous results on palladium‐catalyzed oxidative additions, this enhances the stabilizing catalyst–substrate interaction, which is able to overcome the more destabilizing strain associated with the stronger C( sp n )−X bonds. This work again demonstrates that iron‐based catalysts can resemble the behavior of their well‐known palladium analogs in the oxidative addition step of cross‐coupling reactions. Chemistry ; Catalysis ; Steric effects ; Oxidative addition ; Substrate (aquarium) ; Palladium ; Crystallography ; Density functional theory ; Stereochemistry ; Medicinal chemistry ; Computational chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: Yuyao Kuang | Ze‐Fan Yao | Sujeung Lim | Catherine Ngo | Herdeline Ann M. Ardoña
Source: ChemRxiv (preprint, 2022-08-22)
Field: Chemistry — Organic Chemistry

Steric and Hydrophobic Control Over Sequence-Defined Peptide Templates to Modulate the Properties of Polydiacetylene Nanomaterials Precision control over molecular structure-function correlations in adaptive conjugated polymers such as polydiacetylene (PDA) is rarely demonstrated in completely aqueous environments due to solvent incompatibility, yet critical for realizing their biomedical applications. For PDAs, the chromogenic transitions that are key to their stimuli-responsiveness depend on the conformation and electronic structure of the π-conjugated backbone, which can be influenced by the nature of flanking, solubilizing groups that guide the topochemical polymerization of PDAs. Here, we investigate the dependence of amphiphilic polydiacetylene properties based on the characteristic contributions of amino acids that comprise the peptide segments serving as a biomimetic template for diacetylene polymerization in water. While sequence engineering has long been used as an effective approach to tune the function of peptide- or protein-based materials, it remains elusive how the interplay between steric effects and hydrophobicity at the residue level can impact the assembly behavior and the bulk properties of the resulting materials from hierarchically ordered 1-D nanostructures. We leverage the strict geometric requirements needed to topochemically polymerize diacetylenes bearing hexameric peptide moieties to systematically probe the impact of molecular volume and polarity changes brought by dipeptide substitution domains to the assembly behavior, photophysics, electrical properties, and biocompatibility of peptide-PDA assemblies. From a series of peptide-diacetylene monomers with systematically varied sequence, we show that steric contributions predominate the resulting photophysical properties, but the trends in the formation of higher order assemblies comprising the film bioscaffolds are distinct from the trends in PDA electronic structure changes driven by the peptide templates due to the combined impact of sterics and hydrophobicity. This work demonstrates how sequence-tunable, biomimetic interactions can be used as a synthetic handle to rationally tune PDA properties across length scales. Diacetylene ; Steric effects ; Peptide ; Polymerization ; Conjugated system ; Amphiphile ; Gramicidin S ; Chemistry ; Monomer ; Nanomaterials ; Polydiacetylenes ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Polymer ; Copolymer ; Gramicidin ; Organic chemistry ; Biochemistry Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials ; Antimicrobial Peptides and Activities
Authors: Anton Tkachenko | Anatolii Onishchenko | Dmytro Butov | Maryna Tkachenko
Source: Inter Collegas (article, 2022-05-22)
Field: Materials Science — Materials Chemistry

FLOW CYTOMETRY IN NANOTOXICOLOGY: brief overview The paper deals with the role of flow cytometry in assessing the biocompatibility and safety profiles of nanomaterials. Flow cytometry is a powerful tool to characterize the impact of various exogenous factors on different cell populations due to its ability to register optical and fluorescence characteristics of cells analyzing multiple parameters simultaneously. An overview of flow cytometry application for evaluating the redox state of cells, viability and cell death modes (apoptosis, necrosis, necroptosis, pyroptosis, autophagy), and pro-inflammatory effects of nanoparticles is provided. Flow cytometry offers rapid, informative, quite cost-effective and multi-angled analysis of safety profiles of nanomaterials taking into account the key mechanisms of their toxic action. Recent advances in flow cytometry technologies and the availability of commercial automated cell counters make flow cytometry a convenient research tool for in vitro nanotoxicology. However, the field requires the development of standardized flow cytometry protocols for nanotoxicity testing. Flow cytometry ; Nanotoxicology ; Cytometry ; Necroptosis ; Pyroptosis ; Nanotechnology ; Computer science ; Chemistry ; Programmed cell death ; Apoptosis ; Biology ; Materials science ; Immunology ; Nanoparticle Nanoparticles: synthesis and applications
Authors: Colin P. Pilkington | Claudia Contini | Joseph D. Barritt | Paul A Simpson | John M. Seddon | Yuval Elani
Source: ChemRxiv (preprint, 2022-10-04)
Field: Materials Science — Materials Chemistry

A microfluidic platform for the controlled synthesis of higher-order liquid crystalline nanoparticles Soft-matter nanoparticles are of great interest in biotechnology, particularly for fields such as therapeutic delivery and in vivo imaging. Underpinning this is their biocompatibility, potential for selective targeting, attractive pharmacokinetic properties, and amenability to downstream functionalisation. Morphological diversity inherent to soft-matter particles can give rise to enhanced functionality. However, this diversity remains underexplored, and only the simplest of particle architectures (spherical lipid vesicles and lipid/polymer nanoparticles (LNPs)) have been exploited at a clinical level. This is largely due to limitations associated with existing particle synthesis methods that rely on poorly controlled bulk mixing conditions and high-energy input. To address this, we have designed a scalable microfluidic hydrodynamic focusing (MHF) technology for the controllable, rapid, and continuous production of lyotropic liquid crystalline (LLC) nanoparticles (both cubosomes and hexosomes); colloidal dispersions of higher-order lipid assemblies with intricate internal structures of 3-D and 2-D symmetry. These particles have been proposed as the next generation of soft-matter nano-carriers, with unique fusogenic and physical properties. Using our platform, we produce stable nanoparticles with varied architectural features. Crucially, our microfluidic method gives unprecedented control over LLC size, a feature we go on to exploit in fusogenic studies with model cell membranes, in which a dependency on particle diameter is evident. We believe our platform has the potential to serve as a tool for future studies around non-lamellar soft nanoparticles, and anticipate it to allow for the rapid prototyping of LLC particles of diverse functionality, paving the way toward their eventual uptake at an industrial level. Nanotechnology ; Microfluidics ; Nanoparticle ; Soft matter ; Materials science ; Particle (ecology) ; Drug delivery ; Vesicle ; Dissipative particle dynamics ; Membrane ; Polymer ; Chemistry ; Colloid ; Engineering ; Chemical engineering Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Lipid Membrane Structure and Behavior