jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raluca Marinica Albu | Luminita Ioana Buruiana | Iuliana Stoica | Camelia Hulubei | Andreea Irina Barzic
Source: Revue Roumaine de Chimie (article, 2023-05-12)
Field: Materials Science — Polymers and Plastics

Dianhydride moieties involvement on the interactions of some polyimides with nematic compounds This article has the aim to perform a comparative analysis between a semi-aromatic polyimide (PI) and a fully aliphatic one, with focus on the dianhydride moiety effect on certain physical properties of interest in display applications. Molecular modeling proved that the distinct PI conformational features have implications on the polymer interaction with the nematic molecules. Optical studies indicate different levels of transparency as a function of the aromatic extent of the sample structure. For achievement of the nematic orientation on the PI layers, their surface is subjected to mechanical erosion. The characteristics of the created topography reveal the involvement of the type of dianhydride used in the PI synthesis. Wettability data show a relevant enhancement in the nematic adhesion work values after the surface rubbing of both PIs. Polyimide ; Liquid crystal ; Rubbing ; Materials science ; Moiety ; Wetting ; Polymer ; Molecule ; Polymer chemistry ; Organic chemistry ; Chemistry ; Nanotechnology ; Composite material ; Layer (electronics) ; Optoelectronics Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Liquid Crystal Research Advancements
Authors: Suvodip Mukherjee | Bijeta Mitra | Gyan Chandra Pariyar | Sandipan Pal | Mayukh Deb | Pranab Ghosh
Source: Research Square (preprint, 2023-03-22)
Field: Chemistry — Organic Chemistry

Humic acid catalyzed solvent-free green protocol for synthesis of thioamide Abstract An environmentally sustainable, green synthesis of thioamide through multi-component reaction (MCR) of aldehyde, amine and sulphur catalyzed by Humic acid in solvent-free condition at 100 o C. The key features of this protocol are use of humic acid, a greener, easily recyclable, easily available and almost unexplored catalyst and circumvention of noxious solvents that amplify the scope of the reaction. The proposed protocol also possesses tolerance to aromatic as well as aliphatic aldehydes and amines comprising variety electron donating and withdrawing functional groups. Chemistry ; Thioamide ; Catalysis ; Aldehyde ; Humic acid ; Primary (astronomy) ; Organic chemistry ; Green chemistry ; Amine gas treating ; Functional group ; Sulfur ; Combinatorial chemistry ; Reaction mechanism Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthesis of heterocyclic compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Ali Mohamad Ali Abdul Amir Al-Mokaram
Source: Journal of Wasit for Science and Medicine (article, 2023-08-15)
Field: Chemistry — Analytical Chemistry

FABRACATION TECHNIQUES OF NATURAL POLYMER IN DRUG DELIVERY APPLICATIONS Natural polymer-based nanomaterials have been developed to overcome the bionanocomposites. Chitosan (CS) and mineral clays are renewable friendly compounds owing their properties of biocompatibility, biodegradability and low toxicity. These valuable properties, among others, fabricate the CS- based bionanocomposites in extremely interesting materials for a variety of applications, including drug delivery, medical and pharmaceutics purposes. The signafecant of processing approaches and characterization methods, as well as aspect associated to their biopharmaceutics and drug release behaviors for controlled and targeted drug delivery systems. Pharmaceutics ; Drug delivery ; Biocompatibility ; Nanotechnology ; Chitosan ; Natural polymers ; Materials science ; Nanomaterials ; Drug ; Polymer ; Chemistry ; Pharmacology ; Organic chemistry ; Composite material ; Medicine Analytical Methods in Pharmaceuticals
Authors: Mohd Afroz | Kumar Shiva Gubbiyappa
Source: Tropical Journal of Natural Product Research (article, 2023-12-01)
Field: Chemistry — Organic Chemistry

Synthesis, In vitro Antiproliferative and Antibacterial Evaluation and Molecular Docking Studies of 6-Chloro-3,4-Dihydro-4-Oxo-2H-Chromen-3-yl Methylene-2-Cyano-3-Phenyl Acryloyl Hydrazide Chromene derivatives containing cyano moiety are heterocyclic compounds with interesting pharmacological activities. The present study aimed to synthesize and determine the pharmacological activity of 6-Chloro-3,4-dihydro-4-oxo-2H-chromen-3-yl methylene-2-cyano-3-phenyl acryloyl hydrazide (3a-o). Compounds 3a – 3o were synthesized following the Knoevenagel condensation and Wolff-Kishner reduction methods. The synthesized compounds were characterized by different spectroscopic techniques including proton and carbon-13 Nuclear Magnetic Resonance (1H- and 13C-NMR) Spectroscopy, Fourier Transform Infrared (FT-IR) Spectroscopy, and Mass Spectrometry (MS). The compounds were screened for their in vitro antiproliferative and antibacterial activities using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay and agar well diffusion assay, respectively. In silico molecular docking analysis of the compounds were performed against four different proteins; 5C5S, 6XXN, 3K46, and 1MI7 using PyRx0.8 software. Furthermore, their pharmacokinetics (ADMET) properties were predicted using SWISS ADME software. Among the compounds tested, compounds 3b and 3c exhibited the most potent antiproliferative activity against all four cancer cell lines; MCF-7, PC-3, HT-29, SKVO3 with IC50 of 15.28, 13.28, 10.25, and 13.12 μM, respectively for compound 3b, 16.33, 14.16, 12.22, and 14.75 μM, respectively for compound 3c. The standard drug doxorubicin had IC50 of 15.29, 12.26, 9.06, and 13.01 μM, respectively, while 5-Fluorouracil had IC50 of 16.15, 13.73, 10.25, and 14.28 μM, respectively. Most of the compounds showed potent antibacterial activity with their inhibition zone diameter comparable to that of the standard antibiotic ciprofloxacin. Molecular docking analysis gave good binding affinity of the compounds with the target proteins. Physicochemical analysis showed that all the compounds obeyed the Lipinski’s rule of five. Hydrazide ; Docking (animal) ; Methylene ; In vitro ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Organic chemistry ; Medicine Synthesis and biological activity ; Synthesis of Organic Compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Salma Osama | Mai I. Shahin | Eman Z. Elrazaz | Khaled A. M. Abouzid
Source: Research Square (preprint, 2023-11-01)
Field: Chemistry — Organic Chemistry

Computational repurposing of Trimethoprim: molecular docking and molecular dynamics simulation studies suggest a potential inhibition of colchicine-binding site. Abstract Cancer is a major global health concern, and its incidence is projected to rise in the coming years. Drug repurposing, the identification of new uses for existing drugs, offers a promising approach to accelerating the development of potent and less toxic anti-cancer agents. This in silico study explored the possible repurposing of trimethoprim, an approved synthetic antimicrobial, as a colchicine-binding site (CBS) inhibitor using molecular docking and molecular dynamics (MD) simulations. Trimethoprim shares structural similarities and pharmacophoric features with colchicine and the combretastatins, potent antimitotic agents that target the CBS. The docking results showed that trimethoprim achieved a good binding affinity to the CBS, with an average CDOCKER_ENERGY of -33.75 kcal/mol. The MD simulations (100 nanoseconds) confirmed the stability of the trimethoprim-tubulin complex, with a root mean square deviation (RMSD) of less than 2.5 Å for the protein backbone. The root mean square fluctuation (RMSF) of the binding site residues increased, indicating their increased flexibility. The radius of gyration (Rg) also increased within acceptable limits, suggesting that the protein unfolds to accommodate trimethoprim binding. The binding energy calculated using the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) approach was − 27.3 kcal/mol, which further confirms the docking results. Overall, the findings of this study provide preliminary evidence that trimethoprim has the potential to be repurposed as a CBS inhibitor. Further in vitro and in vivo studies are needed to validate its efficacy and safety as a potential anti-cancer agent. Molecular dynamics ; Docking (animal) ; In silico ; Chemistry ; Molecular mechanics ; Repurposing ; Radius of gyration ; Binding site ; Virtual screening ; Stereochemistry ; Drug repositioning ; Computational chemistry ; Pharmacology ; Biology ; Biochemistry ; Drug ; Medicine ; Organic chemistry Synthesis and biological activity ; Drug Transport and Resistance Mechanisms ; Cancer therapeutics and mechanisms
Authors: Abhas Pandey
Source: Journal of Survey in Fisheries Sciences (review, 2023-01-25)
Field: Chemistry — Analytical Chemistry

Nitrosamine Impurities In Pharmaceuticals: A Comprehensive Review When several nitrosamine impurities are found and their cumulative amount surpasses 26.5 ng/day (which is the maximum daily dose (MDD) allowable consumption for the nitrosamine), the FDA asks the producers to get in touch with them so they may conduct an assessment. When evaluating the risk of human cancer, controlling potentially mutagenic contaminants in pharmaceutical products and crucial interest in the mutagenic and carcinogenic potential of nitrosamine impurities has grown since they were recently found in several medicinal products that are commercialized. A "Cohort of Concern" for which the chemical class is deemed to belong indicates that some common control procedures, including using the threshold of toxicological concern (TTC), cannot be used. These contaminants were in the pharmaceutical products throughout the production process via raw materials, catalysts, and solvents. By altering the production process or taking safety measures while producing drug products, nitrosamine impurities can be prevented. To identify and characterize these contaminants validated analytical methods are applied. Mass spectrometry, liquid chromatography, and gas chromatography are the analytical techniques. These impurities originated from the first time a nitrosating agent was used in secondary, tertiary, and ammonium salt. These techniques aid in maintaining a low concentration of nitrosamine contaminants in a drug or drug product intended for use in human medicine. Nitrosamine ; Chemistry ; Impurity ; Environmental chemistry ; Biochemical engineering ; Environmental science ; Organic chemistry ; Carcinogen ; Engineering Analytical Methods in Pharmaceuticals
Authors: Okunzuwa Iyobosa Gift | Omamoke O. E. Enaroseha | Okunzuwa Ikponmwosa Samuel
Source: Research Square (preprint, 2023-06-14)
Field: Materials Science — Biomaterials

Synthesis and Characterization of Fe(III) Chitosan Nanoparticle N-Benzaldehyde Schiff Base for Biomedical Application Abstract The present study produced and characterised chitosan, chitosan nanoparticle, chitosan n – benzaldehyde Schiff base, chitosan nanoparticle n – benzaldehyde Schiff base, Fe(III) chitosan n – benzaldehyde Schiff base and Fe(III) chitosan nanoparticle n – benzaldehyde Schiff base for biomedical application as antimicrobial agents. The materials were characterized with Fourier Transform Infrared spectroscopy, X-ray Diffractogram and biologically evaluated using disc diffusion method with three gram-positive bacteria. The FTIR absorption peaks were shifted to a lower wave number than the micro materials from which it was modified. These clearly indicate the linkage between phosphate, ammonium ion, Schiff base and Fe(III) metal. The diffracted peaks of Fe(III) chitosan nanoparticle n – benzaldehyde Schiff base were new peaks at 2θ = 24 o and 42 o when compare to the peak of Fe(III) chitosan n – benzaldehyde Schiff base of 2θ = 22.5 o and 34 o . The difference in peak shift were attributed to the ionic bonding of the complexation of Fe(III) with the blending of benzaldehyde to chitosan – Tpp backbone structure. Fe(III) chitosan nanoparticle Schiff base has more antimicrobial activity against same bacteria and fungi tested than Fe(III) chitosan n – benzaldehyde Schiff base, chitosan n – benzaldehyde Schiff base and chitosan. The antimicrobial activities of the synthesised six materials shown that the materials have high activities than the above – mentioned standard drugs. Benzaldehyde ; Schiff base ; Chitosan ; Fourier transform infrared spectroscopy ; Nanoparticle ; Nuclear chemistry ; Chemistry ; Polymer chemistry ; Materials science ; Organic chemistry ; Chemical engineering ; Nanotechnology ; Catalysis Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging
Authors: Samar Ghosh | Partha Pratim Maiti
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-02-19)
Field: Chemistry — Organic Chemistry

APPLICATIONS OF CHROMONES: RECENT TRENDS The rigid bicyclic chromone fragment has been classified as a privileged structure in drug discovery, due to its use in a wide variety of pharmacologically active compounds; few examples as therapeutic agents chromones are used as scaffolds for the development of bioactive compounds, the application in medicinal chemistry, such as preparation of fluorescence probes, due to photochemical properties of chromones have been also mentioned. Computer science Inorganic and Organometallic Chemistry
Authors: Rong Yan | Meiyang Song | Peng Chen | Henghui Song | Chengbing Fu | Haiyang Peng | Shuang‐Feng Yin
Source: Research Square (preprint, 2023-04-26)
Field: Materials Science — Materials Chemistry

Regulating local molecular polarization of triazine-PDI based polymer for high-efficient photocatalytic coupling of benzylamine Abstract Designing a robust built-in electric field (BF) is a charming strategy for enhancing the separation and transportation of charges via introducing large π-conjugated molecules. However, it has flexible or semiflexible geometries, which significantly disorder the crystalline and deteriorated the built-in electric field. Here, a straightforward tactics for creating a cyano-functionalized smaller D (benzene) - A (triazine) units in PDI- triazine based polymer (PDIMB) to enhance intrinsic molecule dipole has been proposed. The density functional theory (DFT) calculation revealed that the modification of smaller D-A groups destroyed the π-localization of charges, which enhanced the molecular dipole and the BF for promoting the exciton dissociation and charge transfer. Moreover, it not only exposed number of active sites, but also enhanced the interfacial molecular interacting. Therefore, PDIMB-2 exhibits high activity (24.5 mmol g − 1 h − 1 ) and selectivity (&gt; 99%) for the photooxidation of benzylamine to N-benzylidenebenzylamine under mild conditions. Our work offers a potential and simple synthetic option for enhancing the built-in electric field of polymer. Triazine ; Electric field ; Polymer ; Molecule ; Density functional theory ; Benzylamine ; Chemical physics ; Dipole ; Materials science ; Dissociation (chemistry) ; Conjugated system ; Janus ; Polarization (electrochemistry) ; Computational chemistry ; Chemistry ; Photochemistry ; Nanotechnology ; Polymer chemistry ; Physical chemistry ; Organic chemistry ; Physics ; Composite material Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications
Source: International Journal of Biology Pharmacy and Allied Sciences (article, 2023-06-14)
Field: Chemistry — Organic Chemistry

SYNTHESIS AND IN-VITRO ANTI BACTERIAL ACTIVITY OF “{3-[2-(5- CHLORO-1H-BENZIMIDAZOL-2-YL)-2-OXOETHYL] PHENYL} ACETIC ACID AND ITS DERIVATIVES A series of novel {3-[2-(5-chloro-1H-benzimidazol-2-yl)-2-oxoethyl] phenyl} acetic acid and its derivatives were synthesized by treating various 1-(5-chloro-1H-benzimidazol-2-yl)-2-(3hydroxyphenyl) ethanone with hydroxy acetic acid heat/ reflux this reaction for 4 hrs.The title compounds and its derivatives were investigated for in vitro antibacterial properties against some human pathogenic microorganisms by employing the agar dilution method using Gentamycin as standard drugs.All title compounds showed activity against some strains of microorganism.Structural activity relationship studies reveal that compounds possessing an electron-withdrawing group exhibit better activity than the compounds containing electron-donating groups.Based on the results obtained, When compared to common medicines like Gentamycin, the compounds N-AK); 2-{3-[2-(5chloro-1H-benzimidazol-2-yl)-2-oxoethyl]phenyl}-N-(3-nitrophenyl) acetamide (AL) gives potent anti-bacterial activity.A group of heterocyclic, aromatic compounds Acetic acid ; In vitro ; Chemistry ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: D. Mora | Frederick Schosinsky | Josue Castellón | Kevin A. González | Jaume Bastida | Silvana Pinheiro | William J. Zamora
Source: ChemRxiv (preprint, 2023-10-31)
Field: Chemistry — Organic Chemistry

Finding for New Drugs in Nature for Neglected Tropical Diseases: In Silico Study of Homolycorine Alkaloids against Chagas Disease Chagas disease or American trypanosomiasis is a neglected tropical disease (NTD). It is mainly caused by infection with the Trypanosoma cruzi parasite. In this study, part of an Ibero-American project of a CYTED network devoted to the use of Amaryllidaceae alkaloids as templates for the synthesis of new pharmaceuticals, we have performed a virtual screening of homolycorine-type alkaloids where two alkaloids, 10-Norneronine and 2,10b-dihydroxy-9-O-demethylhomolycorine, can be the basis for the design of new drugs due to their interaction with both Trypanothione reductase (TR), and Cruzain (CZ) showing scores close to -7 kcal/mol in molecular docking studies. Chagas disease ; Trypanosoma cruzi ; In silico ; Tropical disease ; Biology ; Disease ; Trypanosomiasis ; Docking (animal) ; Computational biology ; Parasite hosting ; Pharmacology ; Traditional medicine ; Virology ; Medicine ; Biochemistry ; Veterinary medicine ; Computer science ; Internal medicine Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Psychedelics and Drug Studies
Authors: Vaishnavi S. Balinge Vaishnavi U. Kale
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-01-06)
Field: Chemistry — Organic Chemistry

REVIEW ON: "COUMARINS: A Unique Scaffold with Versatile Biological Behaviour" <em>The Tonka bean, from which coumarin was first isolated in 1820, is represented by the word "coumarins," which also refers to "coumarou." A natural substance obtained from plants called coumarin (2H-1-benzopyran-2-one) is well known for its pharmacological effects, including antibacterial, antifungal, antiviral, antitubercular, anticancer, antihypertensive characteristics that are anti-adipogenic, anti-hyperglycemic, antioxidant, and neuroprotective. dietary contact with Benzopyrones are significant since they are present in many foods, including seeds, nuts, coffee, and vegetables, wine and tea. Considering the known low toxicity, relative affordability, availability in the diet, and Given that coumarins are present in many herbal treatments, it would be wise to consider their characteristics and other applications. It consists of categorization and pharmacologic factors like absorption. </em> <strong><em>Keywords: </em></strong><em>Coumarin, Tonka Beans, Benzopyrene, Toxicological Studies, Antiadipogenic</em> Scaffold ; Computer science ; Computational biology ; Biology ; Programming language Polydiacetylene-based materials and applications
Authors: Sami Barkaoui | Noureddine Elboughdiri | Samir Chakhari | Hassouna Dhaouadi | Fathi Touati | Djamel Ghernaout Ghernaout | Ali Shawabkeh
Source: Research Square (preprint, 2023-04-03)
Field: Materials Science — Materials Chemistry

Synthesis of CeO 2 Nanosheet with Predominantly Exposed (111) and (220) Planes via Sacrificial-Template Accelerated Hydrolysis for CO Oxidation Reaction Abstract This work reported the synthesis of stainless-steel wire-mesh (SSWM) supported CeO 2 with predominantly exposed (111) and (220) planes of high technological interest with a crystal size of about 7 nm and a high specific area ~ 120 m 2 g − 1 using the sacrificial template-accelerated hydrolysis (STAH) technique. To accomplish this outstanding process, the key ingeniousness here was employing a template (SSWM-supported ZnO oxide). As a manner to experiment SSWM supported CeO 2 it was successfully tested for CO oxidation. The trials depicted that T 50 , the temperature at which 50% of CO conversion was achieved, was found to be 220°C, and T 100 , the temperature at which 100% of CO conversion was reached, was observed to be300°C. Also, the CeO 2 catalyst showed good durability at 300°C during 12 h implying that CeO 2 prepared using the STAH technique is robust and promising for prolonged periods of treatment. This method provided a new way to fabricate flexible nanosized functional CeO 2 oxide such as structured catalysts, sensor arrays, batteries, bioactive materials, etc. Nanosheet ; Materials science ; Catalysis ; Oxide ; Hydrolysis ; Chemical engineering ; Durability ; Crystal (programming language) ; Nanotechnology ; Composite material ; Metallurgy ; Chemistry ; Computer science ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Mariia O. Shyshkina | Sergey M. Desenko
Source: Research Square (preprint, 2023-12-06)
Field: Chemistry — Organic Chemistry

Oxidation process of 1,4-dihydropyridine, 1,4-dihydropyrimidine and pyrrolo-1,4-dihydropyrimidine: quantum chemical study Abstract Derivatives of 1,4-dihydropyridine, 1,4-dihydropyrimidine and its azolo analogues possess a wide range of biological activity and are involved in cellular bioenergetics. Dihydrocycles can be oxidized up to corresponding aromatic ones due to two one-electron transfers. Mechanism of the oxidation process was modeled as a stepwise change of the 1,4-dihydropyridine, 1,4-dihydropyrimidine and pyrrolo-1,4-dihydropyrimidine using different levels of theory (Hartree-Fock, MP2, DFT), basis sets, and models of environment (vacuum approximation, PCM model describing a non-specific influence of polarizing environment, or PCM model with an explicit water molecule describing both non-specific and specific influence of neighboring molecules). It is shown that the potential of the first one-electron transfer I 1 depends on the level of theory and the model of an environment used in calculations. The potential of the second one-electron transfer I 2 depends only on the model of an environment. The analysis of their differences calculated using different approaches has revealed the dependence only from the level of theory. Since DFT methods provide the geometric characteristics of 1,4-dihydroheterocycles closest to the experimental data, it seems reasonable to use these relatively cheap calculations to study the oxidation process. Chemistry ; Electron transfer ; Molecule ; Process (computing) ; Dihydropyridine ; Density functional theory ; Computational chemistry ; Redox ; Quantum chemical ; Physical chemistry ; Computer science ; Organic chemistry Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Céline Henoumont | Marie Devreux | Sophie Laurent
Source: ORBi UMONS (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Mn-Based MRI Contrast Agents: An Overview », special issue « MRI Contrast Agents: Current Challenges and New Progresses peer reviewed Contrast (vision) ; Current (fluid) ; Magnetic resonance imaging ; Medical imaging Lanthanide and Transition Metal Complexes ; Nanoparticle-Based Drug Delivery ; Ultrasound and Hyperthermia Applications