bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification and molecular docking study of sugarcane leaf‐derived compounds as potent dipeptidyl peptidase IV, α‐glucosidase, and α‐amylase inhibitors
Authors: Kan Ruotong , Ren Pengfei , Wu AXue , Tang Qingjuan , Kong Biao , Xue Changhu 
Published: April 2023

AbstractBACKGROUNDDipeptidyl peptidase‐IV (DPP‐IV), α‐glucosidase, and α‐amylase play a prominent role in regulating postprandial blood sugar levels, which are regarded as key targets for the treatment of type 2 diabetes mellitus (T2DM). The present study aimed to characterize bioactive compounds as potent crucial sugar metabolism enzyme inhibitors from sugarcane leaves by virtual screening. In total, 41 sugarcane leaf‐derived compounds were used for the screening of multiple targets. Subsequently, the molecular mechanism and activity validation in vitro of the interaction between enzymes and compound were carried out.RESULTSFlavonoid compound schaftoside was identified by molecular simulation and showed significant DPP‐IV (0.1050 ± 1.22 mmol L−1), α‐glucosidase (0.078 ± 0.06 mmol L−1), and α‐amylase (0.3067 ± 0.35 mmol L−1) inhibitory effects. The residues ARG125 and TYR662 of DPP‐IV may play crucial roles in inhibiting the activity of DPP‐IV. Multiple hydrogen bonds and electrostatic interactions were exhibited between schaftoside and α‐glucosidase. Molecular modeling revealed that schaftoside displays strong binding with the catalytic triad (ASP197, ASP300, and GLU233) of α‐amylase.CONCLUSIONOur findings demonstrate that schaftoside from sugarcane leaves might be an edible for T2DM treatment.” © 2023 Society of Chemical Industry.
Effect of lentinan on gelling properties and structural changes of goose myofibrillar protein under oxidative stress
Authors: Fan Xiankang , Fu Li , Liu Mingzhen , Sun Yangying , Zeng Xiaoqun , Wu Zhen , Du Lihui , Pan Daodong 
Published: April 2023

AbstractBACKGROUNDThe reduction of protein oxidation is important for maintaining the product quality of reconstituted meat. In this study, the dose‐dependent effects of lentinan (LNT) on gelling properties and chemical changes in oxidatively stressed goose myofibrillar protein were investigated.RESULTSMyofibrillar protein (MP) with 200 μmol g−1 protein LNT increased gel strength by 87.90 ± 9.26% in comparison with LNT‐free myofibrillar protein after oxidation. Scanning electron microscopy analysis revealed that the gel network containing LNT was compact, with small pores and uniform distribution. The absolute value of the zeta potential reduced significantly following oxidation of LNT with 200 μmol g−1 protein at 4 °C for 12 h compared with the zeta potential without LNT, according to the laser particle size analyzer. The incorporation of LNT increased protein solubility and –SH content, inhibited carbonyl formation, enhanced α‐helix content and tryptophan intrinsic fluorescence intensity, and reduced exposure of hydrophobic groups and protein aggregation.CONCLUSIONThe results indicated that adding LNT to myofibrillar protein could improve gel. This is related to its protective effect on conformational changes in the oxidation system. Lentinan is therefore recommended for oxidatively stressed goose meat processing to enhance the MP gelling potential. © 2023 Society of Chemical Industry.
How do ambient conditions and management actions affect manatee movements and habitat use?
Authors: Slone Daniel H. , Butler Susan M. , Reid James P. , Kleen Joyce , Palmer Joyce 
Published: April 2023

AbstractKings Bay in northwest Florida, USA, is an important winter home of the largest aggregation of Florida manatee (Trichechus manatus latirostris), and the only location in the United States where visitors legally swim and interact with manatees. In addition to ambient conditions, visitors to the area and management actions have the potential to influence manatee behaviors. We tracked 32 manatees with satellite‐linked global position system (GPS) telemetry tags in Kings Bay from 2006 to 2018. Also, personnel at Crystal River National Wildlife Refuge collected manatee counts at Three Sisters Springs from 2014 to 2017. Our objectives were to document the use of springs and other habitat components in Kings Bay relative to ambient water temperature, time of day, tide stage, and management actions within Three Sisters Springs and other manatee sanctuaries in the bay. Manatees that we tagged in Kings Bay spent a median 87% of the winter within the local study area, compared to 47% for animals that we tagged in the Florida Panhandle. Manatees showed preferences for King and Magnolia springs basins at low tide, indicating that they function as tidal refuges, when other locations may be less accessible; we also recorded within spring basin movements. Magnolia Spring Basin showed a significant diel pattern overall, and within basins, King Spring, Tarpon Hole, and Three Sisters Springs were used more during the night than during the day. All areas outside Kings Bay were used more at warmer ambient gulf water temperatures, while all of the springs basins were used more when gulf temperature was colder, especially Three Sisters Springs Basin. Management of Three Sisters Springs had an influence on manatee use during times of cold ambient gulf water temperatures; manatees used the springs more when the spring was closed to visitors, versus when the springs were completely open or when the spring lobes alone were closed. Manatee decisions were consistent with avoiding human interactions.
A Perspective on Synthetic Dimensions in Photonics
Authors: Ehrhardt Max , Weidemann Sebastian , Maczewsky Lukas J. , Heinrich Matthias , Szameit Alexander 
Published: April 2023

AbstractThe concept of synthetic dimension has recently emerged as a versatile way to overcome limitations in the number of effectively available dimensions by leveraging non‐spatial degrees of freedom to mimic additional geometric ones. In particular, the field of photonics offers a plethora of technological possibilities for controlling photons and their degrees of freedom, such as polarization, frequency, or orbital angular momentum. Consequently, a broad range of higher‐dimensional physical phenomena is already experimentally accessible in lower‐dimensional photonic devices and has been used and celebrated, for instance, for the exploration of topological physics. The field of synthetic dimensions is currently even further boosted due to additional mathematical mapping procedures, which pave the way toward even higher synthetic dimensions or, in the presence of optical nonlinearities, can translate to multi‐particle quantum systems, allowing appealing alternatives for quantum simulation. In this perspective, current experimental approaches for harnessing synthetic dimensions to probe higher‐dimensional physics on various light‐based platforms are summarized and discussed including an outlook on promising future prospects in this field.
Geometric Phase Control of Surface Plasmons by Dipole Sources
Authors: Jiang Xiaohan , Xu Quan , Lang Yuanhao , Liu Wanying , Chen Xieyu , Xu Yuehong , Ren Hang , Wang Xibin , Xu Su , Zhang Xueqian , Ouyang Chunmei , Tian Zhen , Gu Jianqiang , Han Jiaguang , Zhang Weili 
Published: April 2023

AbstractGeometric phase metasurfaces, as one of the main branches of meta‐optics, have attracted enormous interest in the last two decades. Recently, through rotating a set of subwavelength dipole sources, geometric phase concept has been extended to near‐field regime for the control of surface plasmons (SPs). Despite this progress, puzzles and shortcomings still exist: it is curious that geometric phases equal to once and twice the rotation angle of dipole source are both reported for SP controls, and the control strategies examined thus far only work for a single wavelength. Hereby, a rigorous derivation of the SP excitation of dipole sources upon circularly polarized illumination is performed, and the rotation dependence and in‐plane coordinate correlation of geometric phase control of SPs is clarified. Moreover, a holographic approach is proposed to implement multiplexed geometric phase control, experimentally demonstrating several metalenses that can couple and steer the incident circular polarizations of four wavelengths and two spin directions to different SP focusing beams. This work will pave an avenue toward the development of integrated and multiplexed SP devices.
Punding in Parkinson's Disease: An Update
Authors: Rajalingam Rajasumi , Fasano Alfonso 
Published: April 2023

AbstractBackgroundPunding is a stereotyped behavior characterized by an intense fascination with a complex, excessive, non‐goal oriented, repetitive activity affecting individuals with Parkinson's disease (PD) on dopamine replacement therapy (DRT).ObjectivesIn 2010, we published the first review focused on the pathophysiology of punding. This study aims to systematically review the literature of the past decade on punding in PD, particularly focusing on the clinical features, underlying pathophysiological mechanisms, and treatment.MethodsFollowing Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines, we searched PubMed, Embase, and APA PsycInfo for articles published between July 1, 2010 and March 19, 2022. The search strategy included: (punding) AND (parkinson*).ResultsOf 256 studies identified, 29 were eligible for inclusion with 19 original research articles and 10 case reports. This review confirmed that predictors of punding in PD are higher doses of DRT, younger age, male sex, and increasing disease severity. We also found an association between punding and psychiatric and/or cognitive symptoms. Neuroimaging studies have showed that punding in PD is associated with a disconnection between midbrain, limbic and white matter tracts projecting to the frontal cortices and a breakdown of the connectivity among the crucial nodes of the reward circuit. Low‐frequency repetitive transcranial magnetic stimulation on the dorsolateral prefrontal cortex has been shown to produce a transient beneficial effect in PD patients with punding.ConclusionIn conclusion, although the clinical features of punding have been established, in the past 12 years, we gained a better understanding of the pathophysiological mechanisms of punding, mainly thanks to magnetic resonance imaging techniques.
Core–shell magnetic‐modified molecular imprinted polymer (Fe3O4@SiO2@MIP) for dihydroartemisinin recognition and separation
Authors: Fauzia Syiffa , Andreas Andreas , Muzdalifah Dian , Ramadhan Muhammad Arif 
Published: April 2023

AbstractDihydroartemisinin (DHA) is an artemisinin derivative compounds that employs as malaria drug. Extraction and purification artemisinin derivatives by liquid extraction utilize organic solvent and results in mixtures of compounds requiring further purification process. In this study, core–shell magnetic molecular imprinted polymer (Fe3O4@SiO2@MIP) has been synthesized for DHA isolation. Methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) were employed as monomer and cross‐linker, respectively. Fe3O4 was modified by tetraethyl orthosilicate (TEOS) to enhance stability and prevent aggregation. Nonimprinted polymer (Fe3O4@SiO2@NIP) was also prepared as a comparison. The Fourier transform infrared (FTIR) represented OO stretching of OOC bond (1,2,4‐trioxane ring) at 825 cm−1 denoting that DHA has been successfully attached to MIP. Meanwhile, the morphology of Fe3O4@SiO2@MIP and Fe3O4@SiO2@NIP revealed uniform spherical‐like form particle due to core–shell magnetic modification. The Brunaeur–Emmett–Teller (BET) revealed SBET of Fe3O4@SiO2@MIP and Fe3O4@SiO2@NIP was 70.16 and 19.56 m2 g−1, respectively. The prepared materials owned a superparamagentic behavior as indicated by narrow loop and low remanence and coercivity. The binding study indicated that Fe3O4@SiO2@MIP and Fe3O4@SiO2@NIP were achieved optimum condition at pH 4, contact time 90 min and initial concentration 8 mg L−1 with adsorption capacity (qexp) 1.026 mg g−1 for Fe3O4@SiO2@MIP and 0.806 for Fe3O4@SiO2@NIP. The selectivity of Fe3O4@SiO2@MIP was more than 60% in all over the ratio. The prepared MIP exhibited good selectivity toward DHA with imprinting factor (IF) 2.14 and selectivity coefficient (α) 3.43. The percent adsorption of Fe3O4@SiO2@MIP did not changed after three times adsorption–desorption cycles. The result exhibited that Fe3O4@SiO2@MIP could effectively be used for DHA separation.
Screening of anti‐thrombin active components from Ligusticum chuanxiong by affinity‐ultrafiltration coupled with HPLC‐Q‐Orbitrap‐MSn
Authors: Huang Chencun , Zhao Yuan , Huang Shiyi , Li Li , Yuan Zhiying , Xu Guangming 
Published: April 2023

AbstractIntroductionLigusticum chuanxiong (‘chuanxiong’) is a traditional Chinese medicine for promoting blood circulation and removing blood stasis, which is often used to treat thrombotic diseases. However, its potential anticoagulant active ingredients have been unexplored.ObjectivesThe study aims to establish an affinity ultrafiltration mass spectrometry (AUF‐MS) method for rapid screening of anti‐thrombin active components of chuanxiong and to verify it in vitro.MethodIn this study, the chemical constituents of different parts of chuanxiong were determined. A method for rapid screening of anticoagulant active ingredients by AUF‐MS was established using thrombin as an affinity receptor target. Subsequently, the anticoagulant effect of such ligands was verified by in vitro anticoagulation experiments such as chromogenic substrate method and in vitro coagulation assay. Then the possible interaction mechanism between these ligands and thrombin was further studied by molecular docking.ResultsTwenty‐one components were detected from different parts of chuanxiong. And three potential anti‐thrombin active components were screened: ferulic acid, chlorogenic acid, isochlorogenic acid A by AUF coupled with high‐performance liquid chromatography‐quadrupole‐Orbitrap mass spectrometry (HPLC‐Q‐Orbitrap‐MSn). The in vitro activity experiments and molecular docking revealed that these potential ligands exhibited strong binding ability and inhibitory activities on thrombin.ConclusionThe present study revealed that chuanxiong is a traditional Chinese medicine with excellent anticoagulation effects. Meanwhile, the integrated strategy based on AUF‐MS, in vitro experiments and molecular docking also provided a powerful tool for further exploration of active ingredients responsible for the anticoagulant activity in chuanxiong.
An elasto‐viscoplastic constitutive model for the rate‐dependent behavior of polyvinylidene fluoride
Authors: Lenders Tom , Remmers Joris J. C. , Pini Tommaso , Veenstra Peter , Govaert Leon E. , Geers Marc G. D. 
Published: April 2023

AbstractTo model the engineering performance of components made of polyvinylidene fluoride (PVDF), the 3D elasto‐viscoplastic Eindhoven glassy polymer (EGP) model is extended to describe the rate‐dependent behavior of PVDF. Careful analysis of the intrinsic behavior of PVDF revealed that the postyield compressive response shows a strain rate‐dependence that evolves with increasing deformation. The extension of the constitutive model captures the deformation‐dependent evolution of the activation volume and the rate‐factor, which describes the driving stress. Given the significant temperature‐dependent behavior, the model has been characterized for different temperatures (23, 55 and 75 °C). The accuracy of the model has been validated by means of tension and creep experiments at these temperatures. The constitutive model is implemented in finite element simulations and the results are compared with the experiments. It is shown that the proposed model allows for an accurate prediction of the short‐ and long‐term rate‐dependent behavior of PVDF.
Generalized phase I‐II designs to increase long term therapeutic success rate
Authors: Thall Peter F. , Zang Yong , Yuan Ying 
Published: April 2023

AbstractDesigns for early phase dose finding clinical trials typically are either phase I based on toxicity, or phase I‐II based on toxicity and efficacy. These designs rely on the implicit assumption that the dose of an experimental agent chosen using these short‐term outcomes will maximize the agent's long‐term therapeutic success rate. In many clinical settings, this assumption is not true. A dose selected in an early phase oncology trial may give suboptimal progression‐free survival or overall survival time, often due to a high rate of relapse following response. To address this problem, a new family of Bayesian generalized phase I‐II designs is proposed. First, a conventional phase I‐II design based on short‐term outcomes is used to identify a set of candidate doses, rather than selecting one dose. Additional patients then are randomized among the candidates, patients are followed for a predefined longer time period, and a final dose is selected to maximize the long‐term therapeutic success rate, defined in terms of duration of response. Dose‐specific sample sizes in the randomization are determined adaptively to obtain a desired level of selection reliability. The design was motivated by a phase I‐II trial to find an optimal dose of natural killer cells as targeted immunotherapy for recurrent or treatment‐resistant B‐cell hematologic malignancies. A simulation study shows that, under a range of scenarios in the context of this trial, the proposed design has much better performance than two conventional phase I‐II designs.
Systematic review on the anxiolytic and hypnotic effects of flower extracts in in vivo pre‐clinical studies published from 2010 to 2020
Authors: Meneses Constanza , Valdes‐Gonzalez Marisela , Garrido‐Suárez Barbara B. , Garrido Gabino 
Published: April 2023

AbstractAnxiety disorders are prevalent conditions in the world population, whose standard approaches include pharmacotherapy, psychotherapy, and combinations of these interventions. Different classes of psychopharmaceuticals are recommended as the first line of drugs to treat these disorders, which can have several adverse effects, treatment resistance, dependence, and drug–drug interactions making it necessary to search for new therapeutic agents. In particular, diazepam (DZP), a prototype drug from the group of benzodiazepines, has been commonly used and evaluated for its efficacy and safety in different anxiety disorders in clinical trials. DZP is also the most widely used reference standard in in vivo pharmacological assays of natural compounds. However, translating the results obtained in different rodent species and physiological anxiety tests instead of psychopathological animal models that can be of clinical application remains challenging. A systematic review of scientific articles published between 2010 and 2020 that included in vivo pre‐clinical tests to define the anxiolytic, sedative and/or hypnotic effect of flower extracts is proposed. PRISMA and Rayyan were used for the selection of studies using four databases (Pubmed, Scopus, Web of Science, and QInsight), using the keywords: “Animals,” “Anxiolytic,” “Diazepam,” “Elevated Plus Maze,” “Flower Extracts,” “Insomnia,” “In vivo,” “Mice,” “Open Field Test,” “Pre clinical” and “Sedative.” The characteristics of anxiety studies in animal models, other studies related to locomotor activity, and the hypnotic effect of the extracts were compiled. Twenty‐four articles were included, 21 of them performed the animal model of anxiety‐like behavior of the elevated plus maze, seven the open field test, and six the light–dark box test. The locomotor activity was evaluated in 10 studies after the administration of the extracts to the animals to define their sedative effect, where only one defined that the extract (Matricaria chamomilla) had a sedative effect. The plants declared with this type of activity were Achyranthes aspera, Alcea aucheri, Brassica nigra, Cananga odorata, Carthamus tinctorius, Chrysanthemum indicum, Citrus aurantium, Couroupita guianensis, Echium amoenum, Erythrina berteroana, Gardenia jasminoides, Hibiscus tilliaceus, Lavandula officinalis, Lawsonia inermis, Matricaria chamomilla, Melia azedarach, Nerium oleander, Passiflora incarnata, Plumeria rubra, Salix aegyptiaca, Syzygium aromaticum, Tagetes erecta, Tilia americana. Although this review showed that some flower extracts have an anxiolytic effect as effective as diazepam, their therapeutic utility in anxiety disorders remains to be extensively demonstrated. Hence, more reliable and predictive behavioral tests and appropriate strategies for the experimental designs are needed to obtain more conclusive evidence with clinical significance.
Predictive ability of physicochemical properties of antiemetic drugs using degree‐based entropies
Authors: Hui Zhi‐hao , Naeem Muhammad , Rauf Abdul , Aslam Adnan 
Published: April 2023

AbstractAntiemetic drugs are prescribed to help with nausea and vomiting, which are side effects of other drugs. Topological indices/Entropies are used in QSPR research to predict the bioactivity of chemical substances. This paper proposes predicting physical properties using degree‐based entropies. A Maple‐based program is being developed to make the computation of degree‐based entropy easier. A QSPR analysis is an effective statistical tool for determining pharmacological activity or binding mode for various receptors. Using a linear regression model, we found that the Augmented Zagreb entropy helps predict Complexity and the first Zagreb entropy and Balaban entropy help predict Heavy Atom Count, Topological Polar Surface Area, Monoisotopic Mass and Molecular Weight. In multiple linear regression, the results exhibit that the , , , , and entropies statistically significantly predict the Heavy Atom Count, Topological Polar Surface Area, Complexity, Monoisotopic Mass & Molecular Weight. This analysis may help chemists and other working in the pharmaceutical industry predict the properties of antiemetic drugs without experimenting.
Widespread occurrence of in‐source fragmentation in the analysis of natural compounds by liquid chromatography–electrospray ionization mass spectrometry
Authors: Chen Lin , Pan Hong , Zhai Guohong , Luo Qi , Li Yi , Fang Chao , Shi Fuguo 
Published: April 2023

RationaleThe in‐source fragmentation (ISF) of analyte or co‐eluting substances produces unintentional fragment ions, which hampers identification and quantification by liquid chromatography–mass spectrometry (LC/MS). Natural compounds derived from plants also contain fragile moieties that may undergo ISF. However, the characteristics of ISF of natural compounds in LC/MS are still unclear.MethodsThe ISF behavior of 214 natural compounds was assayed in LC with Q/orbitrap MS in electrospray ionization (ESI) mode and the extent of ISF was evaluated.ResultsUp to 82% of tested compounds underwent ISF and half of the tested natural compounds that contain more than one fragile moiety underwent successive and severe ISF to generate serial structurally related ISF products. The major ISF‐altering moieties for natural compounds were hydroxyl, lactone, glycosyl and ether, resulting in neutral loss of H2O or CO, deglycosylation or cleavage of ether bond, respectively. Some compounds such as terpenoids underwent severe ISF and less than 1% parent form can be observed. For natural compounds, ISF products with similar structures are more likely to cause interference in analysis because the ISF products may share identical mass‐to‐charge ratio and similar MS2 fragmentation patterns with precursor ions of the homologs in plants. Furthermore, severe ISF may cause a false negative in the identification of the parent form.ConclusionsIn summary, ISF was a highly frequent phenomenon for analysis of natural compounds by LC/ESI‐MS, and extensive and successive ISF of natural products may cause misannotation and misidentification with homologs in plants. The study should raise awareness of ISF interference during the analysis of natural compounds.