bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unraveling the Potential Role of Deep Eutectic Solvents (DESs): Synthesis of Ketazines & Pyrazolines
Authors: Wagay Shafieq Ahmad , Ali Rashid 
Published: January 2023

AbstractIncreasing demand to curtail the usage of hazardous organic solvents, reagents and/or catalysts, has engrossed the interest of the scientific community towards the development of next generation liquid media, commonly known as the ‘deep eutectic solvents’ (DESs). Bearing the significant role of ketazine and pyrazoline derivatives in mind, herein, after screening various DESs for the condensation of ketones and hydrazine followed by the cyclization to produce corresponding pyrazolines, a low melting mixture of citric acid: N,N‐dimethyl urea (CA:DMU) in 2 : 3 ratio was found to be the best choice for this particular transformation. Interestingly, the DESs was recycled easily and reused up to four times without affecting the yield of the product to a greater extent. Hopefully, this method may be useful to generate different kinds of valuable ketazines as well as pyrazoline derivatives of particular interest in years to come.
A Porous Ni@SiO2 Nanocatalysts for CO2 Methane Reforming
Authors: Yang Wenshi , Chen Jianyong , Tu Junling , Lim Zi‐Yian , Chen Baiman 
Published: January 2023

AbstractPorous Ni@SiO core‐shell catalysts (Ni@SiO2‐xC10) were modified by selective etching in a mild alkaline solution using decyltrimethylammonium bromide (C10TAB). The effects of C10TAB concentration on the Ni@SiO2 nanoparticles were explored and used in the dry reforming of methane. It can change the physicochemical properties of Ni@SiO2, and the modified Ni@SiO2‐xC10 exhibits better catalytic performance than Ni@SiO2. TEM, N2‐isotherm, and H2‐TPR results show that Ni@SiO2‐xC10 modified with a sufficient concentration of C10TAB has a mesoporous core‐shell structure, which not only increases the pore volume and surface area but also enhances the metal‐support interaction; XPS and TEM results indicate that Ni nanoparticles are confined within the mesoporous core‐shell, which inhibits the migration of Ni nanoparticles at high temperature. The Ni@SiO2‐2C10 catalyst showed optimal catalytic performance under reaction conditions of 800 °C, N2 : CH4 : CO2=1 : 1 : 1, and WHSV of 126000 mLgcat−1 h−1 with increased conversion of CH4 (>79 %) and CO2 (>84 %) within 50 h.
Enhanced Photocatalytic Performance of a ZnO/CdS Heterostructure for Hydrogen Production and Mixed Dye Degradation
Authors: Qi Caili , Guo Xiaojing , Lu Bin , Ruan Bei , Li Ping 
Published: January 2023

AbstractZnO/CdS composite was prepared using a simple one‐step hydrothermal method, and its photocatalytic performance was investigated under different conditions. The photocatalytic efficiency of ZnO/CdS was 6345.04 μmol ⋅ g−1 ⋅ h−1 in H2 production from water splitting using Na2S and Na2SO3 as sacrificial agents. The photocatalytic efficiency of eosin Y‐sensitized ZnO/CdS was 6939.39 μmol ⋅ g−1 ⋅ h−1 when triethanolamine was used as a sacrificial agent. The photocatalytic activity of ZnO/CdS was better than those of pristine ZnO and CdS during H2 evolution. The ZnO/CdS composite also exhibited superior photocatalytic activity compared to pristine ZnO and CdS in the degradation of a mixed dye pollutant. The degradation rates of methylene blue, rhodamine B, and orange G in the mixed dye after 120 min of irradiation were 99.41 %, 92.96 %, and 65.74 %, respectively. Possible mechanisms for photocatalytic H2 production and photocatalytic degradation of organic pollutants have been proposed.
Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective
Authors: Louis Hitler , Akem Martilda U. , Benjamin Innocent , Chukwu Udochukwu G. , Asogwa Fredrick C. , Adeyinka Adedapo S. 
Published: January 2023

AbstractOwing to the vast range of exciting ideas and chances for the diagnosis and treatment of diabetes, the number of people with the disease has increased significantly in both developed and developing nations, with the greatest burden typically falling on indigenous people and socially disadvantaged groups. Nanostructures, however, have drawn a lot of interest because of their capacity to specifically target diabetes cells without damaging healthy cells. Herein, the potential of fullerene (C60) surface doped with C59Os, C59W, and C59Pt is explored as drug delivery systems for biguanides and metformin using density functional theory (DFT) computation at the M06‐2X/Gen/LanL2DZ/6‐311++G(d,p) level of theory. Interestingly, results obtained in this investigation specify that metformin interacts with both the doped and updoped surfaces more strongly than biguanides. Fascinatingly, the energy gap obtained from frontier molecular orbital (FMO) accounted for the significant reactivity and stability strength in the following order: MET@C59W>MET@C59Pt>MET@C59Os>MET@C60, whereas BGN@C59 W>BGN@C59Pt>BGN@C59Os>BGN@C60. Substantially, hydrogen bonding was found to be crucial in the interactions between the drug molecules and all doped and undoped surfaces through non‐covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM). Also worth mentioning is the complexes′ propensity for forward electron transfer, which is aided by their severe electronegative values, thus explicating that the doped surfaces are a preferable carrier for both metformin and biguanides. Although, theoretically, it follows that doped surfaces are promising drug delivery targets most notably for metformin.
In VitroPhotodynamic Activities of Amphiphilic Phthalocyanine‐Amino Appendedβ‐Cyclodextrin Conjugates as Efficient Schiff Base Photosensitizer
Authors: Reza Karimi Ali , Khodadadi Azam , Azadikhah Farnaz , Hadizadeh Mahnaz 
Published: January 2023

AbstractWater‐soluble phthalocyanine has been considered as a potential photosensitizer for photodynamic therapy (PDT) applications. To achieve the best efficiency of phthalocyanine in PDT, amphiphilic zinc phthalocyanine was purposely designed and synthesized by conjugation withβ‐cyclodextrin. Herein, we synthesized two novel zinc phthalocyanine derivatives connected toβ‐cyclodextrin moieties through covalent Schiff base linkage (TFP‐ZnPc/AβCD). In this procedure, aldehyde substituted phthalocyanine and amino‐appendedβ‐cyclodextrins with different length amino side chains were used. The compounds were characterized using FT‐IR,1H NMR, MALDI‐TOF, and UV‐vis. The newly designed photosensitizers did not self‐assemble in water and generated significant singlet oxygenvia1,3‐DPBF (1,3‐diphenylisobenzofuran) bleaching. Simultaneously, longer amino side chains increase1O2production efficiency. The PDT activity of the new TFP‐ZnPc/AβCD complexes was then examined on human breast cancer (MDA‐MB‐231) and fibroblast cells.In vitroresults show that PDT is more effective against cancer cells than normal cells. The new TFP‐ZnPc/AβCD could be an effective PDT drug.
Chitosan Salts as Stabilizing Agents for the Synthesis of Silver Nanoparticles (AgNPs)
Authors: Costa Marina , Carreiro Elisabete P. , Filho Cesar M. C. , Silva Mara , Gonçalves Isabel , Souza Esmar F. , Teixeira António P. S. , Craveiro Alexandre , Burke Anthony J. 
Published: January 2023

AbstractIn this work, silver nanoparticles (AgNPs) were obtained by a chemical reduction method using different chitosan salts as stabilizing agents, able to protect and prevent against the aggregation of the nanoparticles. Various chitosan salts with different organic acids, which included: acetic, succinic, formic, propionic, malic, glycolic and lactic acid were used to form the chitosan salts. The use of these organic acids represents a viable, sustainable, environmentally friendly and economical way to synthesized AgNPs. The AgNPs‐chitosan salts samples were analyzed by UV‐VIS, ATR‐FTIR spectroscopy, DLS, and TEM. Most of the organic acids led to nanoparticles with small dimensions (30–52 nm) and positive zeta‐potential. However, those AgNPs‐chitosan that were stabilized by the salts of α‐hydroxyacids and diacids, like glycolate and succinate, led to larger particles. The stability study under different storage conditions and time showed that the silver nanoparticles are more stable when storage at cold temperatures.
Photophysical Modulation of Rhodamine‐B via π‐π stacking with GQD and Its Further Tuning by Cucurbit[7]uril**
Authors: Chakraborty Goutam , Bondarde Mahesh P. , Ray Alok K. , Some Surajit 
Published: January 2023

AbstractHerein, we report modulation of photophysical properties of a rhodamine B (RhB) upon interaction with a synthesized graphene quantum dot (GQD). The GQD nanomaterial was prepared through a facile top‐down liquid phase peeling technique, starting from synthesized graphene oxide (GO). The detailed characterization using FT‐IR, XPS, AFM and TEM revealed that the GQDs consisted of 2–3 graphene layers with about 5 nm size dots and major functional groups −COOH and −OH on the surface edges. The modulations in the absorption and emission spectra of RhB in ethanol and water with the addition of the prepared GQD were observed using UV‐vis absorption, steady‐state and time‐resolved fluorescence spectroscopy. Such photophysical modulations of RhB can be attributed to the synergistic effect of charge transfer and π‐π interactions between the electron rich GQDs and the cationic RhB molecules. Importantly, strong ability of the GQDs to quench the fluorescence of RhB, in addition to its modulated ground state absorption spectra, indicated the dynamic and static quenching mechanism. Further, the addition of the macrocyclic host cucurbit[7]uril (CB7) to the RhB@GQD composite in water caused anticipated recovery of fluorescence of the RhB dye, indicating a weak non‐covalent interaction between the GQDs and RhB. Hence, this study might provide a fresh outlook on the interactions of photoluminescent GQDs and organic dye molecules for making useful functional materials.
An scFv‐Based Impedimetric Immunosensor Using SPCE/AuNP for RBD of SARS‐CoV‐2 Detection
Authors: Fadhilah Ghina Nur , Yusuf Muhammad , Sari Arum Kurnia , Tohari Taufik Ramdani , Wiraswati Hesti Lina , Ekawardhani Savira , Faridah Lia , Fauziah Nisa , Anshori Isa , Wahyuni Hartati Yeni 
Published: January 2023

AbstractA single‐chain variable fragment (scFv) is an antibody fragment composed of VH and VL linked by a hydrophilic linker that can be designed according to the shape of the target molecule and synthesized in prokaryotic or eukaryotic cells via biotechnology engineering. This study developed an electrochemical immunosensor that detects the RBD of SARS‐CoV‐2 using a screen‐printed carbon electrode modified with gold nanoparticles, and scFv as a bioreceptor. Electrochemical impedance spectroscopy was employed to measure specific interactions of antigens with antibodies. The developed immunosensor had a limit of detection and a quantification limit of 4.86 ng mL−1 and 16.20 ng mL−1, respectively. The immunosensor was stable at room temperature for up to 30 days’ storage. The immunosensor was assessed at biosafety level 3 using 33 nasopharyngeal swab specimens (clinical samples); the pieces of data were compared with quantitative Reverse Transcriptase‐PCR. The agreement of the data, the low detection limit achieved, the rapid analysis (30 min), the miniaturization, and the portability of the instrument combined with the easiness to use has the potential to become Point of Care (POC) for diagnosing the COVID‐19 disease.
Conformational Landscape and Hydrogen Bonding Pattern of Psilocin: Computational Insights
Authors: Bhadoria Poonam , Ramanathan Venkatnarayan 
Published: January 2023

AbstractConformational analysis of psilocin, a psychedelic molecule was carried out at B3LYP/cc‐pVTZ level of theory. And a global minimum was identified having highest population among all the local conformers along with second stable conformer which is 5.4 kcal/mol higher in energy than global minimum. The global mimimum is stable due to the formation of intramolecular H‐bond between ethyl amine nitrogen and indolic hydroxyl group, revealed by AIM (Atoms in molecule) analysis. This is in contradiction to earlier X‐ray crystal studies of this molecule reported in literature. Dimers of both stable conformers were studied at same level that is B3LYP/cc‐pVTZ and it was observed that the intramolecular H‐bond energy dominates over the intermolecular H‐bond in the dimers. Other calculations namely NBO (Natural bond orbital), FMO (Frontier molecular orbital), charge analysis, ESP (Electrostatic potential) mapping corroborated the AIM results in a significant manner. The spectroscopic study including UV (Ultraviolet), 1H‐NMR (Proton nuclear magnetic resonance) and vibrational modes calculation were found to be in good agreement with the data reported in literature.
Drug‐Ribosome Interaction Energies at Site‐E Reveal a Reversed Pattern with Respect to Site‐A, While Showing a Mismatch of Crystal vs. Solution Conformations
Authors: Pietra Francesco 
Published: January 2023

AbstractAlthough ribosome is a much hunted target in cancer research, scanty success was achieved with small‐molecule modulators, either because of general toxicity or weak interactions with nucleotides and proteins. On the latter ground, the strength of interactions has been quantitatively evaluated here through MD and QM‐MM simulations in explicit water with the only models of yeast ribosome‐modulator complexes at site‐E for which static structural data were available. It turned out that site‐E is shaped per se by powerful electrostatic forces toward a Mg++ ion, which only allow adaptation of modulators to the site, by mainly sticking to the same Mg++ion. This is in contrast with site‐A, which is known from previous studies to be shaped by a network of H‐bonds with the modulator. From these studies lines of guidance begin to emerge as to tailoring ribosome modulators for better performance as antitumor agents.
Microwave‐Assisted Multicomponent Synthesis of New 6‐Arylated 5‐Hydroxy‐benzo[a]phenazine Derivatives and Their Potential Anti‐inflammatory Activity
Authors: Nguyen Ha Thanh , Nguyen Thi Thu Ha , Braire Julien , Dang Thi Tuyet Anh , Nguyen Van Tuyen 
Published: January 2023

AbstractA convenient two step “one‐pot” four‐component synthetic approach was developed for the synthesis of new 6‐arylated 5‐hydroxy‐benzo[a]phenazine derivatives using 2‐hydroxy‐1,4‐naphthoquinone, a variety of aromatic aldehydes, benzene‐1,2‐diamine, and tetronic acid. In all cases, the synthesis proceededviathree key steps including condensation, Michael addition, and tautomerization. The structure of synthesized compounds was elucidated by spectral data. The inhibitory effect of newly synthesized compounds on nitric oxide (NO) production in lipopolysaccharide (LPS)‐ stimulated murine macrophage RAW 264.7 cells was assessed. All products exhibited the highly potential NO production inhibition activity with the IC50values in the range of 3.68–12.14 μM, indicating the critical role of these compounds in the development of potential anti‐inflammation agents.
Photocatalytic Nitrogen Fixation using Graphitic Carbon Nitride: A Review
Authors: Praus Petr 
Published: January 2023

AbstractIn this work, research articles dealing with the photocatalytic fixation of nitrogen using graphitic carbon nitride (g‐C3N4) were reviewed starting from 2015 when the first paper on this topic was published. The NH3/NH4+ production rates were adopted from these articles and statistically processed. The highest rate obtained by the composite g‐C3N4 and 1T‐MoS2 was 11120 μmol g−1 L−1 h−1. The highest reported rate provided by bulk (bare) g‐C3N4 was 5561 μmol g−1 L−1 h−1, which was higher than 90 % of the rates provided by the various composites of g‐C3N4. The quantum efficiency of the composites varied from 0.033 to 5.65 % with a median of 1.25 %. Although these results are still not competitive with the industrial Haber‐Bosh process, graphitic carbon nitride is recommended as a promising material for the future investigation of photocatalytic nitrogen fixation under visible light.
Green Approaches to Dehydrogenation of DMAB Catalyzed by Starch Stabilized Ru(0), Cu(0) and Ni(0) Nanoparticles in the Absence of a Solvent
Authors: Duman Sibel , Özhava Derya 
Published: January 2023

AbstractThis work covers the results of a detailed study on the in‐situ formation and catalytic use of metal nanoparticles [Ru(0), Ni(0) and Cu(0)] stabilized on starch, a biodegradable and natural polymer, in the absence of a solvent by aiming to develop a green approach providing sustainable system for hydrogen production from the dehydrogenation of dimethylamine borane (DMAB) at about room temperature, 35.0±0.1 °C. All three metals were well‐stabilized on the surface of starch with a particle size about 10.0 nm and highly active, long‐lived in hydrogen production from the dehydrogenation of DMAB at 35.0±0.1 °C with an extraordinary initial TOF and TTON values of 173 h−1 and 23000 TTON for Ru(0); 130 h−1 and 13000 TTON for Cu(0) and 37 h−1 and 4900 TTON for Ni(0) nanoparticles. Starch stabilized metal(0) nanoparticles could be isolated from the solution and characterized by UV‐vis, XRD, TGA, TEM, SEM, EDX, and XPS.
Lithographic Microneedle‐Motors from Multimodal Microfluidics for Cargo Delivery
Authors: Cai Lijun , Luo Zhiqiang , Chen Hanxu , Zhao Yuanjin 
Published: January 2023

AbstractMicromotors have led to an unprecedented revolution in the field of cargo delivery. Attempts in this area trend toward enriching their structures and improving their functions to promote their further applications. Herein, novel microneedle‐motors (MNMs) for active drug delivery through a flexible multimodal microfluidic lithographic approach are presented. The multimodal microfluidics is composed of a co‐flow geometry‐derived droplet fluid and an active cargo mixed laminar flow in a triangular microchannel. The MNMs with sharp tips and spherical fuel‐loading cavities are obtained continuously from microfluidics with the assistance of flow lithography. The structural parameters of the MNMs could be precisely tailored by simply choosing the flow speed or the shape of the photomask. As the actives are mixed into the phase solution during the generation, the resultant MNMs are loaded with cargoes for direct applications without any extra complex operation. Based on these features, it is demonstrated that with sharp tips and autonomous movement, the MNMs can efficiently penetrate the tissue‐like substrates, indicating the potential in overcoming physiological barriers for cargo release. These results indicate that the proposed multimodal microfluidic lithographic MNMs are valuable for practical active cargo delivery in biomedical and other relative areas.
Continuously Flow Photothermal Catalysis Efficiently CO2 Reduction Over S‐Scheme 2D/0D Bi5O7I‐OVs/Cd0.5Zn0.5S Heterojunction with Strong Interfacial Electric Field
Authors: Gao Xiaoming , He Hongbin , Zhu Wei , Yang Chunming , Xu Kaixuan , Feng Bingbing , Hu Yanan , Fu Feng 
Published: January 2023

AbstractUsing CO2, water, and sunlight to produce solar fuel is a very attractive process, which can synchronously reduce carbon and convert solar energy into hydrocarbons. However, photocatalytic CO2 reduction is often limited by the low selectivity of reduction products and poor photocatalytic activity. In this study, S‐scheme Bi5O7I‐OVs/Cd0.5Zn0.5S (Bi5O7I‐OVs/CZS‐0.5) heterojunction with strong interfacial electric field (IEF) is prepared by in situ growth method. The performance of reduction CO2 to CO is studied by continuous flow photothermal catalytic (PTC) CO2 reduction platform. 12.5% Bi5O7I‐OVs/CZS‐0.5 shows excellent CO yield of 58.6 µmol g−1 h−1 and selectivity of 98.4%, which are 35.1 times than that of CZS‐0.5 under visible light. The charge transfer path of the S‐scheme through theoretical calculation (DFT), in situ irradiation Kelvin probe force microscope (ISI‐KPFM) and in situ irradiation X‐ray photoelectron spectroscopy (ISI‐XPS) analysis, is verified. The study can provide useful guidance and reference for improving activity by oxygen vacancy induced strong IEF and the development of a continuous flow PTC CO2 reduction system.
Electrical Contacts With 2D Materials: Current Developments and Future Prospects
Authors: Batool Saima , Idrees Muhammad , Han Su‐Ting , Roy Vellaisamy A. L. , Zhou Ye 
Published: January 2023

AbstractCurrent electrical contact models are occasionally insufficient at the nanoscale owing to the wide variations in outcomes between 2D mono and multi‐layered and bulk materials that result from their distinctive electrostatics and geometries. Contrarily, devices based on 2D semiconductors present a significant challenge due to the requirement for electrical contact with resistances close to the quantum limit. The next generation of low‐power devices is already hindered by the lack of high‐quality and low‐contact‐resistance contacts on 2D materials. The physics and materials science of electrical contact resistance in 2D materials‐based nanoelectronics, interface configurations, charge injection mechanisms, and numerical modeling of electrical contacts, as well as the most pressing issues that need to be resolved in the field of research and development, will all be covered in this review.