bluuebunny/crossref_metadata_2025_split huggingface dataset:
Population pharmacokinetic analyses for belzutifan to inform dosing considerations and labeling
Authors: Marathe Dhananjay D. , Jauslin Petra M. , Kleijn Huub Jan , de Miranda Silva Carolina , Chain Anne , Bateman Thomas , Shaw Peter M. , Abraham Anson K. , Kauh Eunkyung A. , Liu Yanfang , Perini Rodolfo F. , de Alwis Dinesh P. , Jain Lokesh 
Published: August 2023

AbstractBelzutifan (Welireg, Merck & Co., Inc., Rahway, NJ, USA) is an oral, potent inhibitor of hypoxia‐inducible factor 2α, approved for the treatment of certain patients with von Hippel–Lindau (VHL) disease‐associated renal cell carcinoma (RCC), central nervous system hemangioblastomas, and pancreatic neuroendocrine tumors. It is primarily metabolized by the polymorphic uridine 5′‐diphospho‐glucuronosyltransferase (UGT) 2B17 and cytochrome (CYP) 2C19. A population pharmacokinetic (PK) model was built, using NONMEM version 7.3, based on demographics/PK data from three clinical pharmacology (food effect, formulation bridging, and genotype/race effect) and two clinical studies (phase I dose escalation/expansion in patients with RCC and other solid tumors; phase II in patients with VHL). Median (range) age for the combined studies was 55 years (19–84) and body weight was 73.6 kg (42.1–165.8). Belzutifan plasma PK was well‐characterized by a linear two‐compartment model with first‐order absorption and elimination. For patients with VHL, the predicted geometric mean (% coefficient of variation) apparent clearance was 7.3 L/h (51%), apparent total volume of distribution was 130 L (35%), and half‐life was 12.39 h (42%). There were no clinically relevant differences in belzutifan PK based on the individual covariates of age, sex, ethnicity, race, body weight, mild/moderate renal impairment, or mild hepatic impairment. In this model, dual UGT2B17 and CYP2C19 poor metabolizers (PMs) were estimated to have a 3.2‐fold higher area under the plasma concentration‐time curve compared to UGT2B17 extensive metabolizer and CYP2C19 non‐PM patients. This population PK analysis enabled an integrated assessment of PK characteristics with covariate effects in the overall population and subpopulations for belzutifan labeling.
The interplay among conflict, water scarcity, and cholera in Northern Nigeria
Authors: Gulumbe Bashar Haruna , Yusuf Zaharadeen Muhammad , Faggo Abdullahi Adamu , Yahaya Tajudeen O. , Manga Sahabi Sule 
Published: August 2023

AbstractCholera is a recurring issue in Nigeria, with outbreaks predominantly affecting the Northern states. In 2021, Nigeria experienced its most significant cholera epidemic in a decade, resulting in thousands of fatalities and cases. The spread of cholera and other waterborne diseases in Nigeria is linked to various factors such as flooding, conflict, and water scarcity. The country's poor drinking water quality and lack of equitable access to clean water exacerbate the problem, particularly in the conflict‐affected areas of the North. This paper discusses the interaction of conflict‐related displacement, water shortages, and cholera transmission in Northern Nigeria and provides insights into how these factors impact water resources and public health. This information can inform initiatives and policies to reduce the impact of conflict on water resources and enhance access to clean water in impacted areas. The article suggests that the primary challenges in eliminating cholera in the region include a lack of information due to severe security situations, bureaucratic requirements for delivering essential supplies, and a chronic shortage of water. A successful response to cholera in conflict and displacement situations also requires community engagement and the security and safety of humanitarian personnel. Long‐term solutions to the uprisings in the region are necessary to put an end to the issues related to banditry and insurgency.
Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters
Authors: Liu Jing‐Ru , Die Dong , Kuang Xiao‐Yu 
Published: August 2023

AbstractThe growth law, electronic properties and spectra of (n = 2–18; λ = 0, ±1) clusters have been examined by density functional theory (DFT) and an unbiased structure prediction method. Extensive geometry optimizations have been executed and show that the global minimum structures of clusters have a distinct growth law when n is 8–18. For n = 8–13 and 14–18, the iron atoms grow around a decahedral and icosahedral iron cluster core, respectively. Based on the present ground states, the calculated electronic parameters are in line with the experimental values. The thermal stability of charged iron cluster is higher than that of neutral iron cluster. The octahedral and icosahedral clusters are more stable than their neighbors. The former has low chemical activity and may be a superatom. The magnetic moment of Fe atom weakens in the cluster. The UV spectra, photoelectron spectra (PES) and infrared and Raman spectra of the clusters have been predicted and the global minimum structures of the clusters are determined by comparing the theoretical PES with the experimental results.
Topological indices of molecular graphs of monkeypox drugs for QSPR analysis to predict physicochemical and ADMET properties
Authors: Kalaimathi M. , Balamurugan B. J. 
Published: August 2023

AbstractNumerous viral diseases endure to develop causing serious community health issues. One of such diseases is monkeypox, which is a viral zoonotic disease, found primarily in remote areas of Central and West African countries and is sporadically spread to other countries. The virus is transmitted to people through contact with infected animals and also from person to person through respiratory droplets, bodily fluids and skin lesions of infected individuals. There are no specific drugs to treat monkeypox virus. This virus is similar to smallpox and belongs to Orthopoxvirus family. The smallpox drugs are recommended to treat monkeypox disease. There are few antiviral drugs such as Cidofovir, Valacyclovir, Famciclovir, Acyclovir, Tecovirimat, and Brincidofovir used for treating monkeypox disease. A chemical molecule/structure can be considered as a graph where is the set of atoms and is the set of bonds between the atoms. A molecular descriptor of the molecular graph/structure is a numerical value of . The numerical values of molecular descriptors are used to quantitatively describe the physical and chemical information of the molecules. In this article, density based topological descriptors are computed for the molecular graphs of the above aforesaid drugs to treat monkeypox disease to carry out QSPR analysis through the quadratic regression to predict physicochemical and ADMET properties of monkeypox drugs.
Stencil Lithography‐Assisted Fabrication of Triangular Grid Pb Architecture
Authors: Yang Bo , Xia Bing , Chen Hongyuan , Cai Jie , Yang Hao , Liu Xiaoxue , Liu Liang , Guan Dandan , Wang Shiyong , Li Yaoyi , Zheng Hao , Liu Canhua , Jia Jinfeng 
Published: August 2023

AbstractManipulating Majorana zero modes (MZMs) holds significant promise in propelling the field of topological quantum computation. While scanning tunneling microscopy (STM) exhibits remarkable capabilities in characterizing MZMs, additional geometrical constraints are imperative for achieving precise and controllable manipulation of these zero modes. To this end, it is of great help to integrate a micro mask within a molecular beam epitaxy (MBE) system to grow specific patterns containing MZMs. Here, a scenario for manipulating the MZMs in the vortex cores based on a triangular grid architecture is proposed. Additionally, a stencil lithography setup that is compatible with a combined MBE and STM system is introduced and experimentally demonstrated. A fine‐tuning of the Pb patterns, between a hexagonal antidot lattice to a triangular grid array, is achieved by adjusting the spatial gap between the stencil mask and the underlying substrate. This study provides new possibilities for the fabrication and investigation of Majorana devices.
Variational Quantum‐Neural Hybrid Error Mitigation
Authors: Zhang Shi‐Xin , Wan Zhou‐Quan , Hsieh Chang‐Yu , Yao Hong , Zhang Shengyu 
Published: August 2023

AbstractQuantum error mitigation (QEM) is crucial for obtaining reliable results on quantum computers by suppressing quantum noise with moderate resources. It is a key factor for successful and practical quantum algorithm implementations in the noisy intermediate scale quantum (NISQ) era. Since quantum‐classical hybrid algorithms can be executed with moderate and noisy quantum resources, combining QEM with quantum‐classical hybrid schemes is one of the most promising directions toward practical quantum advantages. This work shows how the variational quantum‐neural hybrid eigensolver (VQNHE) algorithm, which seamlessly combines the expressive power of a parameterized quantum circuit with a neural network, is inherently noise resilient with a unique QEM capacity, which is absent in vanilla variational quantum eigensolvers (VQE). The study carefully analyzes and elucidates the asymptotic scaling of this unique QEM capacity in VQNHE from both theoretical and experimental perspectives. Finally, a variational basis transformation is proposed for the Hamiltonian to be measured under the VQNHE framework, yielding a powerful tri‐optimization setup, dubbed as VQNHE++. VQNHE++ can further enhance the quantum‐neural hybrid expressive power and error mitigation capacity.
Contribution of non‐orthogonal multiple access signalling to practical multibeam satellite deployments
Authors: Ramírez Tomás , Mosquera Carlos 
Published: August 2023

SummaryThis work explores the contribution of non‐orthogonal multiple access (NOMA) signalling to improve some relevant metrics of a multibeam satellite downlink. Users are paired to exploit signal‐to‐noise ratio (SNR) imbalances coming from the coexistence of different types of terminals, and they can be flexibly allocated to the beams, thus relaxing the cell boundaries of the satellite footprint. Different practical considerations are accommodated, such as a spatially non‐uniform traffic demand, non‐linear amplification effects and the use of the DVB‐S2X air interface. Results show how higher traffic volumes can be channelized by the satellite, thanks to the additional bit rates which are generated for the strong users under the superposition of signals, with carefully designed power levels for DVB‐S2X modulation and coding schemes in the presence of non‐linear impairments.
Exploring complexities of disaster risk and vulnerability: Everyday lives of two flood‐affected communities in Sri Lanka
Authors: Samaraweera H. Unnathi S. 
Published: August 2023

AbstractTwo riverside communities in Kolonnawa, Colombo district, and Thawalama, Galle district, of Sri Lanka are flood‐prone communities that, not only have experiences of flood disasters of different scales, but also face a number of disaster risks and vulnerabilities intertwined in their everyday lives. Using a mixed methods approach, the article draws on household surveys, in‐depth interviews and focus group discussions with flood‐affected people, and on semi‐structured interviews with community leaders in the two‐flood‐prone‐communities. The article critically explores how the understanding of disaster risks and vulnerabilities is overly focused on “incapacities,” “weaknesses,” and “victimization” of affected people, and emphasizes that vulnerability should not be treated as an antonym of community resilience. The article argues how community resilience still exists within vulnerable communities and it highlights the need for developing a more holistic approach to understand the vulnerability paradigm and better disentangle the complexity of vulnerability and disaster risk in local contexts.
HZSM‐5‐Catalyzed Vapor‐Phase Conversion of Dimethyl Adipate to Adiponitrile: The Influence of the SiO2/Al2O3 Ratio on Reactivity
Authors: He Lin‐Jie , Wang Yao‐Feng , Guan Peng‐Xin , Niu Qing‐Shan , Liu Hong‐Ying , Xu Bao‐Hua 
Published: August 2023

AbstractThe vapor‐phase nitrilation of dimethyl adipate (DMA) with ammonia (NH3) is an environmentally benign route leading to adiponitrile (ADN) with great application value. In this study, the performance of HZSM‐5 zeolites, widely used in industry as the solid acid catalysts, was investigated. It exhibits a strong correlation between the SiO2/Al2O3 ratio (SAR) in HZSM‐5 zeolites and the reactivity (both activity and selectivity). The influence of Al density closely related to the value of SAR on the reactivity of HZSM‐5 was thus elucidated by mechanistic experiments. As a result, the introduction of Al element to the framework is beneficial to the activation of ester functionality, thus improving the activity, especially at a high liquid hourly space velocity (LHSV). However, a high Al density will lead to poor selectivity and deactivation due to too strong adsorption of esters and intermediates (e. g., amides). Herein, the balanced adsorption/desorption capability was reached on HZSM‐5 with SAR as 631 (i. e., HZSM‐5‐631), which provides the best selectivity to nitriles (SADN+MCP, 92.5 %) at a high single‐pass conversion of DMA (CDMA, 98.0 %).
Multitarget Mechanisms of 5‐hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study
Authors: Thong Nguyen Minh , Van Bay Mai , Vo Quan V. , Duc Manh Tran , Cam Nam Pham 
Published: August 2023

AbstractThis study used computational methods to investigate the multitarget mechanisms of 5‐hydroxy ferulic acid in preventing cancer. The antiradical activity of 5‐hydroxy ferulic acid was systematically studied by using the M06‐2X/6‐311++G(d,p) method in both pentyl ethanoate (lipid‐like) and water media. The results show that 5‐hydroxy ferulic acid is more effective at scavenging the HOO• radical (koverall=5.2×108 M−1s−1) than Trolox (koverall=1.3×105 M−1s−1) in aqueous solution. The complexation ability of 5‐hydroxy ferulic acid with Cu(II) ions was investigated at the M06/6‐311++G(d,p) level of theory under physiological pH conditions. The most thermodynamically stable complexes can slow down about 107 times the Haber‐Weiss cycle's first reaction (from 4.2×109 M−1s−1 to 3.8×102 M−1s−1) and mitigate the potential damage caused by ⋅OH radical production. Furthermore, by performing molecular docking simulations on protein‐ligand adducts and comparing their activity to that of 5‐fluorouracil (a commercial anticancer drug), the existing forms of 5‐hydroxy ferulic acid at physiological pH were extremely effective at inhibiting the thymidylate synthase enzyme. Based on these findings, 5‐hydroxy ferulic acid may be an effective cancer treatment.
Construction of Triphenylamine‐based Two‐dimensional Covalent Organic Frameworks for High‐performance Capacitive Energy Storage and Exploration of Redox Units
Authors: Liu Hongkun , Guan Wenke , Zhao Changyong , Ni zejuan , Jin Chuanyu , Zhao Hui , Zhao Limin 
Published: August 2023

AbstractCovalent organic frameworks (COFs) have received more interest as energy storage devices for their unique topological structure and excellent electrochemical performance. However, the confirmation of active center and the mechanism of charge storage in COFs supercapacitors is still a significant challenge. Here, a series of Tp‐based COFs with different link units have been obtained through Schiff base reaction. All the synthesized COFs exhibited high crystallinity and excellent thermal stability. Based on similar structure, electrochemical analysis and DFT calculation was used to identify the redox active sites. Because of their conjugated structures containing redox‐active triphenylamine groups, the obtained a‐COFs exhibited specific capacitance of 115 F ⋅ g−1 in 1 M H2SO4 at 0.1 A ⋅ g−1 and retained 70 % capacitive after 1000 cycles. Our findings provide a new routine for designing new COFs electrode materials.
Synthesis of novel Biginelli and Hantzsch products from biorenewable furfurals using 1,4‐diazabicyclo[2.2.2]octanium diacetate as a Brønsted acidic ionic liquid catalyst
Authors: Bhat Navya Subray , Kumari Muskan , Naik C Prajwal , Mal Sib Sankar , Dutta Saikat 
Published: August 2023

Abstract3,4‐Dihydropyrimidin‐2(1H)‐ones (DHPMs) and 1,4‐dihydropyridines (DHPs) are well‐established classes of heterocyclic compounds with remarkable biological properties. Various protonated organic amines were screened as Brønsted acidic ionic liquid catalysts under the Biginelli and Hantzsch reaction conditions for synthesizing novel DHPMs and DHPs, respectively, starting from biorenewable furfurals. 1,4‐Diazabicyclo[2.2.2]octanium diacetate (DABCO‐DA) was found as an efficient catalyst for the organic solvent‐free synthesis of novel DHPMs and DHPs in excellent (>85 %) isolated yields. The process parameters (e. g., temperature, molar ratio of reagents, duration, and loading of acid catalyst) were optimized, and a general synthetic protocol for synthesizing DHPMs and DHPs from 5‐substituted‐2‐furaldehydes has been developed. The DABCO‐DA catalyst was successfully recovered from the reaction mixture and reused for four consecutive cycles.
Hydrothermal Synthesis of Cu0.66‐xZn0.34+xSe Materials and Investigation of Their Structural, Optical, and Magnetic Properties
Authors: Parida Abinash , Senapati Subrata , Pradhan Gopal K. , Naik Ramakanta 
Published: August 2023

AbstractIn the current paper, we have prepared Cu0.66‐xZn0.34+xSe materials by varying the concentration of copper and zinc (x=0, 0.085, 0.17, 0.255, 0.34) with the help of a facile one‐step hydrothermal method. The X‐ray diffraction study reveals that the as‐prepared nanomaterials show the polycrystalline property. The crystallinity increases with the variation of Zn concentration, and the average crystallite size was calculated in the 39 to 55 nm range. The morphological analysis shows the uniform and agglomerated particles having an average size of around 596 nm. High‐resolution transmission electron microscopy and selected area electron diffraction study reveal the crystalline phases of the prepared sample. The energy‐dispersive X‐ray analysis confirmed the presence of constituent elements in the sample. The sample shows a high optical bandgap in the range of 3.6 eV to 4.09 eV, which was calculated from absorbance spectra. Photoluminescence measurements of the samples were carried out with 532 nm laser excitation, where the defect‐related emission peaks in the 540–850 nm range are observed. A change in the bandgap and optical emission is observed for different compositions. The magnetic properties analysis through the vibrating sample magnetometer reveals that the prepared sample exhibits ferromagnetic behaviour at room temperature, which can be used in magnetic storage applications. The tuning of the optical properties of the samples by varying the copper and zinc concentrations will be useful for various photonic devices.
Design and Optimization of a Triple‐Cation Perovskite Solar Cell for Efficiency Promotion using Numerical Simulations
Authors: Deendyal Parvesh K. , Dhakla Shweta , Singh Harpreet , Taya Ankur , Kumar Sarvesh , Kashyap Manish K. 
Published: August 2023

AbstractFormamidinium lead iodide (FAPbI3) perovskite has recently gained immense interests as a possible absorber of hybrid halide perovskite (HHP) based solar cells and are extensively investigated both on experimental and theoretical fronts. However, it is unstable against the moisture, making this material domain inappropriate for long run. The compositional engineering i. e., doping in the absorber layer (FAPbI3) of HHP solar cells appears to be very significant for enhancing the stability and overall photovoltaic performance of perovskite solar cells (PSCs). We deal with the numerical simulation and optimization of (GA/FA/Cs)PbI3 based PSC. A diverse set of ETLs and HTLs have been explored to find the optimal combination from 35 device structures. Among them, La‐doped BaSnO3 (LBSO) and CBTS are found to be most appropriate electron/hole transport layers (ETL/HTL) combination for (GA/FA/Cs)PbI3 absorber layer, respectively. In addition, the impact of various parameters such as thickness, defect density, working temperature and back contact work function on the overall device performance have been investigated. After comprehensive optimizations, the proposed PSC demonstrated the superior photovoltaic performance with power conversion efficiency of 24.36 % and fill factor (FF) of 80.17 %. The present simulation work can serve as a benchmark for the fabrication of proposed PSCs.
Design, Synthesis, and Cytotoxicity of Some New Benzimidazole‐Piperazine Conjugate Analogues Against Human Breast Adenocarcinoma
Authors: Ambala Shankaraiah , Thumma Vishnu , Mallikanti Veerabhadraiah , Aitha Shalini , Matta Raghavender , Pochampally Jalapathi 
Published: August 2023

AbstractNew benzimidazole‐based piperazine analogues (9 a–n) were synthesized and screened for their cytotoxicity against human breast cancer cell lines MCF‐7 and MDA‐MB‐231 by employing Doxorubicin as a standard reference. 4‐(trifluoromethyl)benzyl substituted compound 9 f displayed outstanding activity against both MCF‐7 and MDA‐MB‐231 cell line with IC50 value of 7.29±0.20 μM and 6.92±4.80 μM respectively, compared to Doxorubicin. Additionally, butyl substituted compound 9 m showed superior activity against MDA‐MB‐231 cells with IC50 value of 7.61±5.90 μM. 4‐fluorobenzyl substituted compound 9 c indicated activity on par with the Doxorubicin against MCF‐7 cells with an IC50 value of 9.15±0.10 μM. The morphological study of active compounds revealed their activity and have not shown any toxicity on MCF‐10A cells. Molecular docking study of all compounds against Cyclin‐dependent kinase 6 produced notable binding energies and interactions in comparison to co‐crystalized ligand Abemaciclib. Pharmacokinetic evaluation of compounds presented favourable drug‐likeness properties.
[8+2]‐Cycloaddition Reaction of Carbamates and N‐Sulfonyl azaheptafulvenes
Authors: Wang Zhaoxue , Liu Wanxing , Xu Xiangdong , Shi Yuying , Tian Ge , Wu Ping , Li Xiaojing , Wu Lingang , Xie Lei 
Published: August 2023

AbstractThe base‐mediated higher‐order [8+2]‐cycloaddition reaction of carbamates with N‐sulfonyl azaheptafulvenes has been successfully developed, providing a facile access to a series of highly functionalized cycloheptatriene‐fused imidazolidin‐2‐one derivatives in 52–95 % yields. This reaction features transition‐metal free, simple operation, and mild reaction conditions. Additionally, this transformation can also be utilized to modify some natural isolates.