jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nagy Morsy | Mohamad Ebrahium
Source: Egyptian Journal of Chemistry (article, 2022-10-02)
Field: Chemistry — Organic Chemistry

Promoting the Antimicrobial Potency of Synthesized Azo-azomethine Triazole Ligand by Metal Complexing The novel azo-azomethine ligand incorporating oxygen and nitrogen donating atoms was designed and prepared. Additionally, a series of metal complexes derived from this azo-azomethine ligand namely, 2-(((1H-1,2,4-triazol-5-yl)imino)methyl)-5-((4-nitrophenyl)diazenyl)phenol formulated as [Ru(HL)2Cl(H2O)].4H2O, [M(HL)XYZ(H2O)].nH2O, (where M=Fe3+, Ni2+, Co2+, Mn2+, Cu2+(8-10), Zn2+ or UO22+; X= Cl, CH3COO or NO3; Y= Cl, H2O or 0; Z=H2O or 0; n= 2, 0 or 7, [VO(H2L)2(H2O)].SO4 and [Cu(H2L)2(H2O)2].SO4 were synthesized. The azo-azomethine ligand and its metallic chelates were structurally characterized based on thermal, elemental analyses and spectroscopic tools (Infrared, electronic absorption, nuclear magnetic resonance) as well as mass spectrometry, magnetic susceptibility, and molar conductivity measurements. The global reactivity descriptors, molecular electrostatic potential image, optimized geometry, lowest un-occupied and highest occupied molecular orbital (LUMO & HOMO) of the molecules were studied basing on density functional theory level (DFT) using B3LYP method and 6-311G.(d,p) basis set. The measurements were explored that the azo-azomethine ligand (H2L) performed as monobasic or neutral bidentate ligand bonded the cations via the protonated/deprotonated phenolic oxygen atom and azomethine nitrogen atom adopting tetrahedral or distorted octahedral geometries around the cations. The in vitro microbicide activity showed that the azo-azomethine ligand (H2L) was inactive while the complexes have a moderate inhibitory effect and some complexes showed activities close to the effect of standard drugs used. Potency ; Antimicrobial ; Chemistry ; Chelation ; Ligand (biochemistry) ; Triazole ; Combinatorial chemistry ; Metal ; 1,2,4-Triazole ; Organic chemistry ; In vitro ; Biochemistry ; Receptor Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives
Authors: Zihong Zhou | Yongbo Xu | Shuming Wu | Wei-Jian Ling | Lei Zhang | Zhongqing Wang
Source: Pharmaceutical Fronts (article, 2022-09-01)
Field: Chemistry — Organic Chemistry

Selective Nitro Reduction of Ester Substituted Nitroarenes by NaBH4-FeCl2 This work aimed to explore a novel protocol for selective reduction of the nitro group on the aromatic ring while remaining the ester group unaffected. In this study, NaBH4-FeCl2 was disclosed as a key reductant in the process. NaBH4-FeCl2-mediated reduction showed high chemoselectivity, gave the desired products in magnificent yield (up to 96%), and was applied to synthesize a key intermediate of vilazodone (an antidepressant drug) on a hectogram scale in a total yield of 81% (two steps). The protocol is practical, and capable of synthesis of a range of aromatic amines, especially those with ester substituted in the ring. Chemoselectivity ; Nitro ; Yield (engineering) ; Chemistry ; Ring (chemistry) ; Combinatorial chemistry ; Selective reduction ; Reduction (mathematics) ; Medicinal chemistry ; Organic chemistry ; Catalysis ; Mathematics ; Alkyl ; Materials science Nanomaterials for catalytic reactions ; Asymmetric Hydrogenation and Catalysis ; Ammonia Synthesis and Nitrogen Reduction
Authors: Dun Chen | Wenxuan Xu | Shenglai Cao | Yan Xia | Wenchao Du | Ying Yin | Hongyan Guo
Source: Research Square (preprint, 2022-03-18)
Field: Materials Science — Materials Chemistry

Divergent Responses of Earthworms (Eisenia Foetida) in Sandy Loam and Clay Soils to Cerium Dioxide Nanoparticles Abstract The reported biological effects of cerium dioxide nanoparticles (nCeO 2 ) in soils range from toxic to protective. However, divergences of nCeO 2 toxicity in soils of different textures are not known. In this study, the availability of nCeO 2 on earthworms ( Eisenia foetida ) in sandy loam soils and clay soils were discussed, and the biological effects of nCeO 2 (0-1000 mg/kg) on earthworms in two soils were investigated. The results showed the bioaccumulation and biological effects of Ce on earthworms in the two soils were inconsistent. The BCR sequential extraction revealed that the major portions of Ce in both soils were in the residual form (98%-99%), and the acid-soluble Ce fraction were greater in clay soils. However, compared with clay soils, nCeO 2 was more toxic to earthworms in sandy loam soils as assesses by earthworm biomass, morphology, and antioxidative damage. Thus, the high ecological risk of nCeO 2 in sandy loam soils with higher pH and lower clay contents needs to be avoided, being used in agriculture to improve both crop yield and quality. Loam ; Soil water ; Agronomy ; Earthworm ; Environmental chemistry ; Eisenia andrei ; Chemistry ; Soil classification ; Environmental science ; Soil science ; Biology Nanoparticles: synthesis and applications ; Heavy metals in environment ; Geochemistry and Elemental Analysis
Authors: Shu‐Min Guo | Soohee Huh | Max Coehlo | Li Shen | Grégory Pieters | Olivier Baudoin
Source: ChemRxiv (preprint, 2022-02-13)
Field: Chemistry — Organic Chemistry

A C-H Activation-Based Enantioselective Synthesis of Lower Carbo[n]helicenes (n = 4-6) The unique three-dimensional structure of carbohelicenes have fascinated generations of molecular chemists and has been exploited through a wide range of applications. In particular, their strong circularly polarized luminescence (CPL) has raised much attention in recent years due to promising applications in the design of new optical materials. Whereas a number of important precedents report enantioselective syntheses of fused carbo- and heterohelicenes, a direct catalytic enantioselective method allowing the synthesis of lower, nonfused carbo[n]helicenes (n = 4-6) is still lacking. We report that Pd-catalysed enantioselective C–H arylation in the presence of a unique bifunctional phosphine-carboxylate ligand provides a simple and general access to these simple carbo[n]helicenes. Computational mechanistic studies indicate that both the C–H activation and reductive elimination steps contribute to the overall enantioselectivity. In addition, the observed enantio-induction seems to arise from a combination of noncovalent interactions and steric repulsion between the substrate and ligand during the two key reductive elimination steps. Moreover, the current method allows a comparative study of the CPL properties of lower carbo[n]helicenes, which led to the discovery that carbo[4]helicenes actually display CPL responses comparable to the higher carbo[6]helicene congeners. Enantioselective synthesis ; Helicene ; Bifunctional ; Ligand (biochemistry) ; Chemistry ; Steric effects ; Stereochemistry ; Combinatorial chemistry ; Substrate (aquarium) ; Catalysis ; Molecule ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Molecular spectroscopy and chirality ; Porphyrin and Phthalocyanine Chemistry
Authors: Vanesa Bedoya-Betancur | Elizabeth Correa | Juan Pablo Rendón | A.F. Yepes | Wilson Cardona‐G | Tonny W. Naranjo
Source: Molecules (article, 2022-10-21)
Field: Chemistry — Organic Chemistry

Chemopreventive Effect on Human Colon Adenocarcinoma Cells of Styrylquinolines: Synthesis, Cytotoxicity, Proapoptotic Effect and Molecular Docking Analysis Seven styrylquinolines were synthesized in this study. Two of these styrylquinolines are new and were elucidated by spectroscopic analysis. The chemopreventive potential of these compounds was evaluated against SW480 human colon adenocarcinoma cells, its metastatic derivative SW620, and normal cells (HaCaT). According to the results, compounds <b>3a</b> and <b>3d</b> showed antiproliferative activity in SW480 and SW620 cells, but their effect seemed to be caused by different mechanisms of action. Compound <b>3a</b> induced apoptosis independent of ROS production, as evidenced by increased levels of caspase 3, and had an immunomodulatory effect, positively regulating the production of different immunological markers in malignant cell lines. In contrast, compound <b>3d</b> generated a pro-oxidant response and inhibited the growth of cancer cells, probably by another type of cell death other than apoptosis. Molecular docking studies indicated that the most active compound, <b>3a,</b> could efficiently bind to the proapoptotic human caspases-3 protein, a result that could provide valuable information on the biochemical mechanism for the in vitro cytotoxic response of this compound in SW620 colon carcinoma cell lines. The obtained results suggest that these compounds have chemopreventive potential against CRC, but more studies should be carried out to elucidate the molecular mechanisms of action of each of them in depth. HaCaT ; Cytotoxicity ; Apoptosis ; Cell culture ; Chemistry ; Caspase ; In vitro ; Mechanism of action ; Cytotoxic T cell ; Cancer research ; Programmed cell death ; Biochemistry ; Docking (animal) ; Colorectal cancer ; Biology ; Cancer ; Medicine ; Genetics Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Synthesis and Biological Evaluation
Authors: Karam Ahmed El-Sharkawy | Mohammed Albratty | Hassan A. Alhazmi | Asim Najmi
Source: Open Chemistry (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Design, synthesis, and cytotoxicity evaluation of novel thiophene, pyrimidine, pyridazine, and pyridine: Griseofulvin heterocyclic extension derivatives Abstract Griseofulvin, an antifungal drug, has also shown good antiproliferative activity previously. This study was aimed to synthesize heterocyclic extension derivatives of griseofulvin and test them against cancer cell lines. Griseofulvin was hydrolyzed to afford griseofulvic acid ( 1 ) followed by hybridization with important heterocyclic moieties. Initially, the active methylene group of the 1,3-cyclohexanedione moiety in 1 was utilized to synthesize fused thiophene derivatives ( 4a and b ) by reacting with malononitrile or ethyl cyanoacetate together with elemental sulfur. Compounds 4a and b were further converted to fused pyrimidine derivatives ( 5a–d ) using ethyl isothiocyanate or phenyl isothiocyanate. Compound 1 was also reacted with aryldiazonium chlorides to synthesize compounds 6a and b , which were used to prepare fused thiophene derivatives ( 7a – d ). The resulting thiophenes ( 7a – d ) underwent cyclization to produce fused pyridazine derivatives ( 8a – d ). In addition, fused pyridine derivatives ( 10a and b ) were also prepared by the reaction of 4a and b with ethyl cyanoacetate using two different catalytic bases. The first was triethylamine to form 10a and b in two steps via 9a and b , and the second was sodium ethoxide to afford 10a and b in one step. Finally, 9a and b underwent cyclization in the presence of acetylacetone to yield compounds 11a and b . The structures of synthesized compounds were confirmed using IR, 1 H NMR, 13 C NMR, and mass spectrometry techniques. The synthesized compounds were subjected to cytotoxic screening against three tumor cell lines and presented good to excellent cytotoxic profiles. Compounds 4a and 11a showed significant inhibitory activity against the three cell lines compared to the standard drug doxorubicin. Chemistry ; Pyridazine ; Phenyl isothiocyanate ; Malononitrile ; Thiophene ; Pyridine ; Sodium ethoxide ; Triethylamine ; Organic chemistry ; Medicinal chemistry ; Combinatorial chemistry ; Catalysis Synthesis and biological activity ; Fungal Plant Pathogen Control ; Synthesis of Organic Compounds
Authors: A. Arunachalam | S. Novia Berriel | Parag Banerjee | Kanad Basu
Source: arXiv (Cornell University) (preprint, 2022-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Machine Learning-enhanced Efficient Spectroscopic Ellipsometry Modeling Over the recent years, there has been an extensive adoption of Machine Learning (ML) in a plethora of real-world applications, ranging from computer vision to data mining and drug discovery. In this paper, we utilize ML to facilitate efficient film fabrication, specifically Atomic Layer Deposition (ALD). In order to make advances in ALD process development, which is utilized to generate thin films, and its subsequent accelerated adoption in industry, it is imperative to understand the underlying atomistic processes. Towards this end, in situ techniques for monitoring film growth, such as Spectroscopic Ellipsometry (SE), have been proposed. However, in situ SE is associated with complex hardware and, hence, is resource intensive. To address these challenges, we propose an ML-based approach to expedite film thickness estimation. The proposed approach has tremendous implications of faster data acquisition, reduced hardware complexity and easier integration of spectroscopic ellipsometry for in situ monitoring of film thickness deposition. Our experimental results involving SE of TiO2 demonstrate that the proposed ML-based approach furnishes promising thickness prediction accuracy results of 88.76% within +/-1.5 nm and 85.14% within +/-0.5 nm intervals. Furthermore, we furnish accuracy results up to 98% at lower thicknesses, which is a significant improvement over existing SE-based analysis, thereby making our solution a viable option for thickness estimation of ultrathin films. In situ ; Ellipsometry ; Deposition (geology) ; Atomic layer deposition ; Thin film ; Computer science ; Materials science ; Fabrication ; Process (computing) ; Resource (disambiguation) ; Ranging ; Nanotechnology ; Chemistry ; Geology Optical Coatings and Gratings ; Semiconductor materials and devices ; Machine Learning in Materials Science
Authors: Ayooluwa Ilesanmi | Gbenga Dairo | Toheeb A. Balogun | Bibiire Awoyale
Source: ChemRxiv (preprint, 2022-11-23)
Field: Chemistry — Organic Chemistry

Targeting PDE6D for inhibiting KRAS: A computational approach Lung cancer is the cancer of the lung's epithelial cells typically characterized by difficult breathing, chest pain, blood-stained coughs, headache, and weight loss. If left unmanaged, lung cancer can spread to other body parts. While several treatment methods exist for managing lung cancer, exploring natural plant sources for developing therapeutics offers great potential in complementing different treatment approaches. Several efforts have focused on inhibiting specific mutated genes, including Epidermal Growth Factor Receptors and Anaplastic Lymphoma Kinase implicated in lung cancer. In this study, we concentrated on inhibiting the mutated Kirsten rat sarcoma viral oncogene homolog (KRAS) by targeting an associated protein (Phosphodiesterase 6δ) to which KRAS form complexes. We evaluated bioactive compounds from Lingonberry (Vaccinium vitis-idaea L), adopting computational approaches such as molecular docking, molecular dynamics simulation, molecular mechanics/generalized Born surface area (MM/GBSA) calculations, and pharmacokinetics analysis. A total of 26 out of 39 bioactive compounds of Vaccinium vitis-idaea L had a higher binding affinity to the target receptor than the approved drug, Sotorasib. Further, the pharmacokinetics properties of the lead compounds were examined, and the best four compounds, namely, (+) – Catechin (Cianidanol), Arbutin, Resveratrol, and Sinapic acid, were further subjected to molecular dynamic simulation. In conclusion, Arbutin (+) – Catechin and Sinapic acid are predicted to be the best compound of Vaccinium vitis-idaea L. because of their pharmacokinetic properties and drug-likeness attributes. Also, their stability to the target receptor makes them a potential drug candidate that could be explored for treating KRAS-mutation-associated lung cancer. KRAS ; Lung cancer ; Pharmacokinetics ; Cancer research ; Pharmacology ; Anaplastic lymphoma kinase ; Epidermal growth factor receptor ; Chemistry ; Cancer ; Biology ; Receptor ; Medicine ; Biochemistry ; Oncology ; Colorectal cancer ; Internal medicine Synthesis and biological activity ; Phosphodiesterase function and regulation ; Multicomponent Synthesis of Heterocycles
Authors: Sara Mohamed Mahmoud | Safwat Ali | Mohamd Abdelhady Omar
Source: Research Square (preprint, 2022-06-14)
Field: Materials Science — Materials Chemistry

Nano cellulose as Sustainable green material for Multi Biological applications via ξ Potential Abstract The present study aims to disclose the novel activity of cellulose in nanoparticles as antioxidants, antimicrobials, antitumors and its effect on lymphocyte proliferation activity as an index of immunity. Results show that surface charge &amp; particle size distribution of nano cellulose reveal positive zeta potentials with average values +27 mv, and size range 4.4 nm in diameter. While IC50 of antioxidants capacity was 42.1µg/mL, meanwhile antimicrobial activity impact on G-ve strains at different concentration, but not affected on tested G+ve strains and tested fungi. Also, cytotoxicity show minority for nanoparticles of cellulose. Moreover, lymphocyte proliferation assay appears highly significant effect for nano cellulose. On the other hand, antitumor power of nano cellulose on Caco-2 cancer cells was dose dependent. In addition, comet values show significant influence at dose 500 μg/mL. These findings show that cellulose play a critical role in nanoparticles when compared to conventional molecules, and that they have a remarkable physical and biological activity, indicating a promising trend for using these nano molecules in a variety of biological applications. Cellulose ; Nano- ; Nanotechnology ; Materials science ; Biochemical engineering ; Engineering ; Chemical engineering ; Composite material Nanoparticles: synthesis and applications ; Advanced Cellulose Research Studies ; Nanotechnology research and applications
Authors: K.Yu. Maryunina | Gleb Letyagin | Г.В. Романенко | A.S. Bogomyakov | Vitaly Morozov | Sergey V. Tumanov | Sergey L. Veber | Matvey V. Fedin | Evgeniya A. Saverina | Mikhail A. Syroeshkin | Mikhail P. Egorov | В.И. Овчаренко
Source: Molecules (article, 2022-11-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

2-Imidazoline Nitroxide Derivatives of Cymantrene The 2-imidazoline nitroxide derivatives of cymantrene-2-(<i>η</i><sup>5</sup>-cyclopentadienyl)tricarbonylmanganese(I)-4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazole-3-oxide-1-oxyl (NNMn) and 2-(<i>η</i><sup>5</sup>-cyclopentadienyl)tricarbonylmanganese(I)-4,4,5,5-tetramethyl-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl (INMn) were synthesized. It was shown that NNMn and INMn exhibit a sufficiently high kinetic stability both in solids and in solutions under normal conditions. Their structural characteristics, magnetic properties and electrochemical behavior are close to Re(I) analogs. This opens the prospect of using paramagnetic cymantrenes as prototypes in the design of Re(I) half-sandwiched derivatives for theranostics, where therapy is combined with diagnostics by magnetic resonance imaging due to the contrast properties of nitroxide radicals. Nitroxide mediated radical polymerization ; Imidazole ; Cyclopentadienyl complex ; Chemistry ; Paramagnetism ; Imidazoline receptor ; Radical ; Photochemistry ; Nuclear magnetic resonance ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Polymerization ; Polymer ; Condensed matter physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Sayan Ray | Subhajit Mondal | Santanu Mukherjee
Source: ChemRxiv (preprint, 2022-01-28)
Field: Chemistry — Organic Chemistry

Enantioselective Synthesis of [3]-Ladderanol through a Late-Stage Organocatalytic Desymmetrization Ladderane phospholipids, with their unusual ladder-like arrangement of fused cyclobutane rings, represent an architecturally unique class of natural products. However, despite their fascinating structure and other necessary impetus, only a few synthetic studies of these molecules have been reported so far. We have now devised a concise synthesis of [3]-ladderanol, a component of ladderane phospholipids, using an organocatalytic enantioselective desymmetrizing formal C(sp2)‒H alkylation. Our synthetic strategy rests on a late-stage introduction of chirality, thus allowing facile access to both the enantiomers of [3] ladderanol as well as its analog. This is the first time a desymmetrization strategy is applied to the synthesis of [3]-ladderanol. The scope of this desymmetrizing C(sp2)‒H alkylation of meso cyclobutane fused cyclohexenediones is also presented. Desymmetrization ; Enantioselective synthesis ; Cyclobutane ; Alkylation ; Chemistry ; Enantiomer ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Ring (chemistry) Asymmetric Synthesis and Catalysis ; Molecular spectroscopy and chirality ; Chemical synthesis and alkaloids
Authors: Enze Chen | Oghoghosa Igbineweka | Lenore Kubie | James S. Peerless
Source: MRS Bulletin (article, 2022-10-01)
Field: Materials Science — Materials Chemistry

Educating current industrial workforce to embrace data-driven materials development Workforce ; Current (fluid) ; Workforce development ; Engineering ethics ; Materials science ; Engineering ; Political science ; Electrical engineering Machine Learning in Materials Science ; Advanced Materials Characterization Techniques
Authors: Yasuhiko Hayashi | Junichiro Shiomi | Junko Morikawa | Ryo Yoshida
Source: arXiv (Cornell University) (preprint, 2022-03-26)
Field: Materials Science — Materials Chemistry

RadonPy: Automated Physical Property Calculation using All-atom Classical Molecular Dynamics Simulations for Polymer Informatics The rapid growth of data-driven materials research has made it necessary to develop systematically designed, open databases of material properties. However, there are few open databases for polymeric materials compared to other material systems such as inorganic crystals. To this end, we developed RadonPy, the world-first open-source Python library for fully automated all-atom classical molecular dynamics (MD) simulations. For a given polymer repeating unit, the entire process of molecular modeling, equilibrium and nonequilibrium MD calculations, and property calculations can be conducted fully automatically. In this study, 15 different properties, including the thermal conductivity, density, specific heat capacity, thermal expansion coefficients, and refractive index, were calculated for more than 1,000 unique amorphous polymers. The calculated properties were compared and validated systematically with experimental values from PoLyInfo. During the high-throughput data production, eight amorphous polymers with extremely high thermal conductivities, exceeding 0.4 W/mK, were identified, including six polymers with unreported thermal conductivities. These polymers were found to have a high density of hydrogen bonding units or rigid backbones. A decomposition analysis of the heat conduction, which is implemented in RadonPy, revealed the underlying mechanisms that yield a high thermal conductivity of the amorphous polymers: heat transfer via hydrogen bonds and dipole-dipole interactions between the polymer chains with their hydrogen bonding units or via the covalent bonds of the polymer backbone with high rigidity. The creation of massive amounts of computational property data using RadonPy will facilitate the development of polymer informatics, similar to how the emergence of the first-principles computational database for inorganic crystals had significantly advanced materials informatics. Polymer ; Materials science ; Amorphous solid ; Thermal conductivity ; Thermal conduction ; Molecular dynamics ; Chemical physics ; Thermodynamics ; Computational chemistry ; Chemistry ; Composite material ; Crystallography ; Physics Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Thermal properties of materials