bluuebunny/crossref_metadata_2025_split huggingface dataset:
Comparison of the mathematical equation and trapezoidal approach for 24 h area under the plasma concentration‐time curve calculation in patients who received intravenous vancomycin in an acute care setting
Authors: Chanapiwat Pimonrat , Paiboonvong Taniya , Rattanaumpawan Pinyo , Montakantikul Preecha 
Published: January 2023

AbstractThe current recommendation for therapeutic monitoring of vancomycin has recently suggested AUC‐guided dosing in patients with serious methicillin‐resistant Staphylococcus aureus infections. The study objective was to evaluate mathematical equations and trapezoidal methods for calculating the 24 h area under the plasma vancomycin concentration‐time curve (AUC24). The analysis of plasma vancomycin concentrations was performed in 20 adult patients treated with intravenous vancomycin. For each patient, AUC24 was estimated using two methods including, equation and trapezoidal calculation. The AUC24 from two methods was analyzed for correlation. The correlation between the equation and trapezoidal methods was strong. The coefficient of determination (R2) values was greater than .99. The two plasma vancomycin concentrations to achieve the highest correlation were concentration at 2.5 to 3 h after starting the infusion and concentration at 1 h before the next dose. Moreover, the AUC24 calculation from trapezoidal and equation methods showed that 19 out of 20 patients (95%) had AUC24 of more than 400 mg·h/L, and more than 50% in this group had AUC24/MIC greater than 600. Of those patients with AUC‐trapezoidal >600, 15.38% of patients had trough under 15 mg/L, 15.38% of patients had trough in the range 15 to 20 mg/L and 69.23% of patients had trough more than 20 mg/L. The results of AUC‐equation were similar to those of the AUC‐trapezoidal method. Our study confirmed that the AUC monitoring is more appropriate than the trough vancomycin concentration. Given these considerations, the AUC‐equation method is better and more practical to use in part of a point‐of‐care treatment, especially in the part of the Bayesian program is not available. The best sampling time point of the peak concentration was 0.5–1 h after 2‐h infusion.
The phenolic components extracted from mulberry fruits as bioactive compounds against cancer: A review
Authors: Wani Mohd Younus , Ganie N. A. , Wani D. M. , Wani Ab Waheed , Dar S. Q. , Khan Afzal Husain , A Khan Nadeem , Manzar Mohammad Saood , Dehghani Mohammad Hadi 
Published: January 2023

AbstractIn Asia, mulberry has long been used to treat various infectious and internal ailments as a traditional medication. The compounds found in it have the potential to improve human health. Because there is no approved and defined evaluation procedure, it has not been formally or scientifically recognized. As a result of these investigations, a new frontier in traditional Chinese medicine has opened up, with the possibility of modernization, for the interaction between active components of mulberry and their biological activities. These studies have used current biotechnological technologies. For ages, mulberry has been used as an herbal remedy in Asia to cure various diseases and internal disorders. It has a high concentration of bioactive chemicals that benefit human health. The most abundant phenolic components extracted from white mulberry leaves are flavonoids (Kuwanons, Moracinflavans, Moragrols, and Morkotins), phenolic acids, alkaloids, and so forth. Flavonoids, benzofurans, chalcones, and alkaloids have been discovered to have cytotoxic effects on human cancer cell lines. There is growing evidence that mulberry fruits can potentially prevent cancer and other aging‐related disorders due to their high concentration of bioactive polyphenolic‐rich compounds and macro and micronutrients. Anthocyanins are rapidly absorbed after eating, arriving in the plasmalemma within 15–50 min and entirely removed after 6–8 hr. Due to a lack of an approved and consistent technique for its examination, it has yet to be formally or scientifically recognized. The mulberry plant is commercially grown for silkworm rearing, and less attention is paid to its bioactive molecules, which have a lot of applications in human health. This review paper discusses the phenolic compounds of white mulberry and black mulberry in detail concerning their role in cancer prevention.
A conceptual model for a generalized canopy parametrization for atmospheric models
Authors: Cheng Ge , Schlünzen K. Heinke 
Published: January 2023

AbstractThe forest canopy and the urban canopy are the two vertically most extended canopies and have a great influence on boundary‐layer processes. Many studies in the past have analyzed and discussed forest canopy effects (FCEs) and urban canopy effects (UCEs) on aerodynamics, thermodynamics, hydrology, and air quality individually. Few studies have compared them. To better understand to what extent FCEs differ from UCEs, this study carries out a qualitative assessment of FCEs and UCEs in comparison with grass‐covered surfaces. In addition, as canopy effects are represented in atmospheric models by employing canopy parametrizations, this study assesses the existing parametrizations with respect to their ability to consider the relevant canopy processes. For parametrizations being globally applicable and for multiple types of forest, urban, and forested urban canopies, it is desirable to treat both forest and urban canopies in models in a unified way. In this context, a conceptual model for a generalized canopy parametrization (GeCap) has been developed based on the assessments of this article. It focuses on the interactions between canopy characteristics, processes, and fluxes as they relate to canopy effects. GeCap can serve as a methodological framework for an integrated analysis of properties and dynamics of canopy systems and for the design of forested urban canopy parametrizations.
Synthesis of Carbon Nitride Supported POM‐based IL for Deep Oxidative Desulfurization of Dibenzothiophene
Authors: Zhang Zhe , Yu Shanshan , Fan Ke , Wang Jian , Yang Biao , Peng Xuelian , Zhang Linfeng , Wu Huadong , Guo Jia 
Published: January 2023

AbstractThe organic cation methyl imidazolium 1‐(3‐sulfonic) propyl (MIMPs) and the polyoxometalate (H3PMo6W6O40) were combined to synthesis [MIMPs]3PMo6W6O40 successfully, which was loaded on graphitic carbon nitride (g‐C3N4). The composite materials [MIMPs]3PMo6W6O40/g‐C3N4 catalysts were characterized by means of FT‐IR, XRD, TEM, XPS and nitrogen adsorption–desorption analysis (BET). Verified by various characterizations, synthesis and immobilization process could occur electron migration to improve the electronic and textural properties of [MIMPs]3PMo6W6O40/g‐C3N4 catalyst. At the optimal conditions of mcatalyst/VOil=0.1 g/10 mL, m[MIMPs]3PMo6W6O40: m[MIMPs]3PMo6W6O40/g‐C3N4=30 %, O/S=5 (molar ratio), the desulfurization rate reaches 100 % within 40 min. In addition, the concentration of aromatics had little effect on the reaction. Furthermore, the catalyst also shows high rate of desulfurization on real oil. The ODS reaction mechanism of this catalyst is also investigated.
Preparation of Cu‐W Nanoflakes and their Catalytic Performance for the Hydrogenation of 4‐Nitrophenol
Authors: Ning Yuxue , Guan Yawen , Song Wanyu , Zhang Fang , Chen Lihua , Chai Fang 
Published: January 2023

Abstract4‐Nitrophenol (4‐NP) is one of the most common organic pollutants in industrial waste waters due to its solubility and toxicity. The catalytic degradation of 4‐NP to 4‐aminophenol (4‐AP) is an economical and sustainable process, which transfers waste and toxicity to profitable materials. Fabricating metal nanoparticle based efficient heterogeneous catalysts is crucial to treating these kinds of pollutants. Here in, Cu−W nanoflakes (Cu−W NFs) with thin sheet like structure were prepared by a simple one‐pot method by using polyoxometalate as precursor. The Cu−W NFs served in hydrogenation of 4‐NP reaction as catalyst, achieved high conversion with rate constant (k) of 2.584×10−2 s−1. Notably, the sustainable catalyst Cu−W NFs exhibit no significant degradation of catalytic activity over 16 cycles, manifested good durability and high conversion (>91 %). Also, the reduction of potassium ferricyanide can also be catalyzed by Cu−W NFs with high efficiency. This work provided a concise approach for fabricating highly effective catalyst and was expected to be a potential universal method to obtain sustainable competitive catalyst for utility in treating pollution.
Solvothermal Synthesis of Spherical Alumina: Delving into the Formation Mechanism and Morphological Change with Phase Transformation
Authors: Bose Pallab , Hazra Chowdhury Arpita , Chakraborty Adwitiya , Hazra Chowdhury Ipsita , Kanti Naskar Milan 
Published: January 2023

AbstractSpherical shaped mesoporous alumina was synthesized by a simple solvothermal process at 110 °C/24 h using aluminum nitrate as precursor in the presence of glycerol, diethyl ether and propanol followed by calcination at 900–1100 °C. The transformation of solid spherical γ‐Al2O3 at 900 °C into layered shell spherical α‐Al2O3 at 1000–1100 °C was governed by stepwise temperature gradient (ΔT) along the radial direction of interface with adhesion and contraction forces. XRD analysis confirmed the formation of γ‐Al2O3 at 900 °C and its conversion to α‐Al2O3 at 1000 °C. The N2 adsorption–desorption results showed BET surface area and average pore diameter of γ‐Al2O3 as 77.58 m2 g−1 and 3.7 nm, respectively. The particle size of alumina spheres was in the range of 1–3 μm as confirmed by FESEM and TEM studies. The HRTEM images indicated lattice spacing of 0.21 and 0.23 nm corresponding to γ‐Al2O3 with (400) plane and α‐Al2O3 with (110) plane, respectively. A tentative formation mechanism and the role of glycerol have been explained.
Tetragonal SnO2 Nanoparticles: An Efficient Photocatalyst for the Degradation of Hazardous Ionic Dyes
Authors: Sudapalli Aruna M. , Shimpi Navinchandra G. 
Published: January 2023

AbstractAn elegant approach was made to synthesize tetragonal shape SnO2 nanoparticles using solution combustion method and subjected to various characterization (X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), UV‐Vis diffuse reflectance spectroscopy (UV‐DRS), Photoluminescence (PL) spectroscopy, Raman spectra, thermogravimetric analysis (TGA), differential thermal analysis (DTA), X‐ray photoelectron spectrometer (XPS), N2 adsorption‐desorption isotherms (BET), liquid chromatography with mass spectrometry (LCMS). Dynamic light scattering (DLS) and Zeta potential (ZP), field emission scanning electron microscopy (FESEM), energy dispersive X‐rays analysis (EDAX), and High‐resolution transmission electron microscopy (HRTEM)). Further, the as‐synthesized SnO2 nanoparticles were used for the degradation study of hazardous ionic dyes like cationic dye Malachite green (MG) and anionic dye Rose Bengal (RB), as well as its binary mixture (MG+RB) under the sunlight. Overall, it was observed that MG and RB degraded 100 % (80 min) and 99 % (90 min), while the mixture of (MG+RB) showed 97.5 % (140 min), respectively. Overall study shows that the degradation rate of MG in a mixture of both the dyes was higher than RB due to a positively charged surface. The time taken for degradation MG was 10 min less than that of RB. The fast degradation of MG was due to the cationic nature having a positive charge over the surface with the negatively charged surface of SnO2 nanoparticles, which is entirely different in the case of anionic dye RB.
Design, Synthesis, Cytotoxic Effect Evaluation and Molecular Docking of (R)‐Camphor‐Based Thiazolidinone‐Isoxazole and Thiazolidinone‐1,2,3‐triazole Hybrids“
Authors: Ousidi Abdellah N'ait , Bimoussa Abdoullah , Loubidi Mohammed , Fawzi Mourad , Laamari Yassine , Oubella Ali , Maatallah Mohamed , Berteina‐Raboin Sabine , Auhmani Aziz , Taha Mohamed Labd , Morjani Hamid , Ait Itto Moulay Youssef 
Published: January 2023

AbstractA variety of hybrid compounds, combining a camphor thiazolidinone skeleton with either 1,2,3‐triazole or isoxazole nucleus, have been synthesized from natural (R)‐camphor. Our efficient procedure consists in a transformation of the (R)‐camphor into the corresponding thiazolidin‐4‐one. The latter is then N‐alkylated with propargyl bromide before submitting the resulting product to 1,3‐dipolar cycloaddition reactions, with a series of nitrile oxides and arylazides respectively. The chemical structures of all the newly synthesized hybrids were established using (1H and 13C) NMR and HRMS analysis. Preliminary in‐vitro cytotoxic assays on three human cancer cell lines MCF‐7 (breast), A‐549 (prostate) and HT‐1080 (fibrosarcoma) were performed on all the compounds. The thiazolidinone‐1,2,3‐isoxazole hybrid 8 c was revealed to be the most active with IC50 values ranging from 11.62±4.52 μM to 16.92±1.22 μM against selected cancer cells. Molecular docking studies carried out on the three compounds 8 c, 9 a and 9 c, confirmed, as expected, that these compounds possess a great inhibition potential against BCl‐2 protein, Caspase‐3 and COX‐2 enzymes. The results showed that the selected compounds had a significant binding property which could lead to the development of novel BCl‐2, Caspase‐3 and −2 inhibitors with improved selectivity. Finally, an ADME study was applied and proved the promising activity of the new compounds as a new oral anti‐inflammatory agent.
Thermoinduced Metal‐to‐Metal Charge Transfer in Trinuclear Metal String Complex Ru2M(dpa)4Cl2 (M=Ni, Cu, dpa=Dipyridylamido)
Authors: Huang Pei‐Fang , Yang Hsueh‐Han , Cheng Ming‐Chuan , Peng Shie‐Ming , Chen I–Chia 
Published: January 2023

AbstractThe vibrational and electronic structures of diruthenium nickel and copper complexes [Ru2Ni(dpa)4Cl2]0,1+ and [Ru2Cu(dpa)4Cl2]0,1+ were studied by using temperature‐controlled Raman spectroscopy and density functional theory (DFT) calculations. In the neutral species, the Ru−Ru stretching mode νRu−Ru was assigned to the 333/325 cm−1 band for the diruthenium Ni/Cu complexes, and this band greatly red shifted to 317/321 cm−1 at high temperatures. In contrast, this νRu−Ru band showed no shift in the oxidized forms. The time‐dependent DFT (TD‐DFT) calculations yielded that these complexes in the neutral form, have [Ru2]5+[M]1+ cores with [Ru2] moiety configuration (π*)2(δ*)1 and two low‐lying electronic excited states with [Ru2]4+[M]2+ cores and [Ru2] configurations of (π*)2(δ*)2 and (π*)3(δ*)1, respectively. The significant red shift of νRu−Ru band was explained to thermally access to these two excited states which have [Ru2]4+ cores and weak Ru−Ru bonding. These two states were resulted from metal‐to‐metal intramolecular charge transfer processes from [Ru2]5+[Ni/Cu]1+ to [Ru2]4+[Ni/Cu]2+. This charge transfer reaction is prohibited in the oxidized form.
Investigation of TiO2 and SiO2 Filled Polybutadiene Composite Substrates and Their Dielectric Properties
Authors: Liu Yanling , Yang Zhengyi , Yang Jun , Li Enzhu , Tang Bin , Yuan Ying 
Published: January 2023

AbstractPolybutadiene‐based (PB) composite substrates filled with TiO2 and SiO2 ceramics were fabricated in this work. The total content of ceramic components modified by vinyltrimethoxysilane (A171) was fixed at 80 wt.% with TiO2 amount varying from zero to 8 wt.%. The differences of characteristics of ceramic fillers before and after surface modification were analyzed comprehensively and the treated ceramic fillers were uniformly distributed in the polymer matrix. The effects of TiO2 filler addition on the performances of SiO2/PB composite substrates, such as microstructure, moisture absorption, dielectric and thermal properties were also systematically studied. The composite filled with 4 wt.% TiO2 and 76 wt.% SiO2 exhibited excellent dielectric properties with proper dielectric constant (ϵr=3.2), ultra‐low dielectric loss (tanδ=0.0017) at 10 GHz and a near‐zero τϵ (0.5 ppm/°C) was obtained at filler content of 8 wt.% TiO2 and 72 wt.% SiO2.
Allylic and Retro‐Allylic Rearrangements upon Bromination of 8,9‐Substituted 4,4,6‐Trimethyl‐4H‐Pyrrolo[3,2,1‐ij]Quinoline‐1,2‐Diones. New Aspects and Synthetic Applications
Authors: Novichikhina Nadezhda P. , Pantykina Diana A. , Shestakov Alexander S. , Potapov Andrey Yu. , Ledenyova Irina V. , Kuznetsov Mikhail A. , Shikhaliev Khidmet S. 
Published: January 2023

AbstractBromination of 4,4,6‐trimethyl‐4H‐pyrrolo[3,2,1‐ij]quinoline‐1,2‐diones containing an allylic moiety withN‐bromosuccinimide (NBS) in carbon tetrachloride in the presence of benzoyl peroxide (BPO) and in DMF solution were studied. When using an equimolar amount of NBS in the BPO‐CCl4system, the reaction proceeds regioselectively and standardly at the methyl group at position 6 with the formation of 6‐bromomethylene derivatives. In the NBS‐DMF system, monobromination proceeds at position 5 with the migration of a multiple bond by the allylic rearrangement. With a twofold excess of NBS, in both cases a (Z)‐5‐bromo‐6‐bromomethylene derivative is formed. The 5‐monobromine isomers undergo retro‐allylic rearrangement inN‐ andS‐alkylation reactions, resulting exclusively in 6‐N‐alkyl and 6‐S‐alkyl derivatives, respectively. Similar products are formed by the same reactions with the use of 6‐bromomethylene derivatives.
Synthesis and Bio‐evaluation of GR135486X Derivatives as Potent Anti‐Tubercular Agents
Authors: Sangu Komal G. , Dasugari varakala Saiprasad , Krishna Eruva Vamshi , Akhir Abdul , Saxena Deepanshi , Ahmad Mohammad Naiyaz , Chopra Sidharth , Misra Sunil , Sriram Dharmarajan , Rode Haridas B. 
Published: January 2023

AbstractThe anilinopyridine derivatives were designed, synthesized and evaluated against Mycobacterium tuberculosis H37Rv. The detail SAR study was carried out using various analogues including positional isomers. The screening data revealed that the free −NH2 on pyridine ring is crucial for antitubercular activity. The current study identified three promising leads 16 e, 16 i and 16 o with MIC 3.1, 3.1 and 1.2 μM, respectively. Important to note that the compound 16 o showed excellent selectivity index of 135.58 when its antitubercular activity was compared with the inhibition of CHO−K1 cells. The other notable compounds were 16 b, 16 d, 16 e, 16 f, 16 g, 16 h, 16 i, 16 l and 16 q which exhibited anti‐TB activity with MIC ≤25 μM. Interestingly, compounds 16 e, 16 i and 16 o did not show inhibition of bacterial pathogen panel indicating the selectivity of this class of compounds towards Mtb. Furthermore, physico‐chemical and ADMET properties of the synthesized derivatives were studied. The compounds fulfill the criteria of Lipinski's rule of five for drug‐likeness.
Antileukemia and Anticolorectal Cancer Activity of Janus Dendrimer Conjugates with Naproxen and Ibuprofen
Authors: Castillo‐Rodríguez Irving Osiel , Hernández‐Alducin Pablo Abraham , Pedro‐Hernández Luis Daniel , Barajas‐Mendoza Israel , Ramírez‐Ápan Teresa , Martínez‐García Marcos 
Published: January 2023

AbstractThe synthesis of a non‐steroidal anti‐inflammatory dendritic drug carrier, naproxen and ibuprofen‐based poly‐ester Janus dendrimer was carried out using a conventional azide‐alkyne click‐chemistry reaction. The corresponding dendron linkers contain naproxen and ibuprofen drug moieties on the surface and a stable [1,2,3]‐triazole as focal nucleus. The Janus dendrimer conjugate with four naproxen in one face and four ibuprofen on the other face was very active against human chronic myelogenous leukemia (K‐562) and human colorectal adenocarcinoma (HCT‐15) cells compared with cisplatin. This design provided an effective pathway for the synthesis of multiple drug carriers with two or more different end drugs in the structure.
Applications of Phenyliodine(III)diacetate in C−H Functionalization and Hetero‐Hetero Bond Formations: A Septennial Update
Authors: Vittal Seema , Mujahid Alam Mohammed , Hussien Mohamed , Amanullah Mohammed , Pisal Parshuram M. , Ravi Varala 
Published: January 2023

AbstractOne of the most widely utilized hypervalent iodines used as an oxidizing agent in organic chemistry is (diacetoxyiodo)benzene (PhI(OAc)2), also known as (DAIB), phenyliodine(III) diacetate (PIDA). In this review, authors have comprehensively and systematically presented the various applications of PIDA in organic synthesis involving C−C, C‐hetero, hetero‐hetero and multiple bond forms from the summer of 2015 to the present. The role of PIDA was also emphasized for the success of particular organic transformation. Recent literature has produced a substantial number of publications (∼100), and this septennial review examines all of the most recent breakthroughs in the field of study.
The Practice of Attestation Primary Reference Samples on the Example of a New Potential Analgesic Agent – 2‐({[4‐Nitrophenyl] imino}(phenyl)methyl)isoindoline‐1,3‐dione
Authors: Trukhanova Yulia A. , Terninko Inna I. , Spiridonova Dar'ya V. , Generalova Yulia E. , Ermachenkov Roman , Alekseeva Galina M. , Kuvaeva Elena V. , Yakovlev Igor P. 
Published: January 2023

AbstractAttestation of primary reference standard of a potential analgesic agent ‐ 2‐({[4‐nitrophenyl]imino}(phenyl)methyl)isoindoline‐1,3‐dione (TJ‐8_215) for the purpose of further use of this sample in the development and validation of analytical techniques, as well as for routine quality control of the substance TJ‐8_215 in extended preclinical studies. To calculate the attested value and its combined uncertainty by the mass balance method, the analysis of the substance TJ‐8_215 was carried out according to such indicators as authenticity (X‐ray, NMR, ESI‐MS, IR), related impurities (HPLC), residual organic solvents (GC), water, chlorides, metal impurities (AES). Kjeldahl titration and NMR spectroscopy were used as comparison methods to assess the quantitative content. The equivalence of the obtained results was proved and the attested value of the measured value calculated by the mass balance method was assigned, which was 99.6±0.3 %.
Mechanistic Exploration of Umpolung Guided Stetter‐Aldol Reaction and Its Dependence on the Choice of Imine
Authors: Barman Debabrata , Lo Rabindranath , Maiti Dilip K. , Manna Debashree , Ghosh Tapas 
Published: January 2023

AbstractNHC‐catalyzed Stetter‐aldol reaction for the synthesis of hydroxyindanone takes place via umpolung reactions of phthalaldehyde followed by intramolecular aldol reaction when N‐tert‐butoxycarbonyl (Boc) imine is used and this leads to the formation of [4+1] annulation product. However, this mechanism doesn't follow similar sequence in case of N‐tosyl‐α,β‐unsaturated ketimine and [4+2]‐annulation product is found as the sole product for the latter case through formation of aza‐“Berslow intermediate”. In this study we have used state of the art computational techniques to find out the possible reason for the difference in product and the detailed mechanistic pathway for the above two reactions. Thus, we explain the mechanism for obtaining the selective annulation product ([4+1] vs [4+2]) that can help chemists to design and synthesize a new series of compounds.
A Catalyst‐ and Solvent‐ Free Synthesis of Tetra‐Substituted Pyrroles by Multicomponent Reaction
Authors: Pavithra Thangavel , Rajkumar Deepan Babu , Gnanaoli Karthiyayini , Sunil Gowda Sunnaghatta Nagaraja , Devipriya Nagarajan , Maheswari C. Uma 
Published: January 2023

AbstractA facile, catalyst‐ and solvent‐ free, three‐component reaction was developed for the synthesis of tetrasubstituted pyrroles at room temperature and under white light. The reaction proceeds via enamine formation between primary amines with 1,3‐dicarbonyl compounds followed by Michael addition with β‐nitro styrene and subsequent intramolecular cyclization and aromatization to yield 1,2,3,4‐tetrasubstituted pyrroles in good to excellent yields. Further, the present strategy is highly atom‐economical and environmentally benign. The preliminary in vitro cytotoxic studies on a set of compounds were performed against Hepatocellular carcinoma cells (HepG2) and one of the compounds 4 ac showed significant activity with an IC50 value of 17.82 μM.