bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification of SARS‐CoV‐2 Main Protease Inhibitors Using Structure Based Virtual Screening and Molecular Dynamics Simulation of DrugBank Database
Authors: Debnath Pradip , Bhaumik Samhita , Sen Debanjan , Muttineni Ravi K. , Debnath Sudhan 
Published: June 2021

AbstractSevere Acute Respiratory Syndrome Coronavirus 2 (SARS‐CoV‐2) is highly pathogenic to humans and has created an unprecedented global health care threat. Globally, intense efforts are going on to discover a vaccine or new drug molecules to control the COVID‐19. However, till today, there is no effective therapeutics or treatment available for COVID‐19. In this study, we aim to find out potential small molecule inhibitors for SARS‐CoV‐2 main protease (Mpro) from the known DrugBank database version 5.1.8. We applied structure‐based virtual screening of the database containing 11875 numbers of drug candidates to identify potential hits for SARS‐CoV‐2 Mpro inhibitors. Seven potential inhibitors having admirable XP glide score ranging from −15.071 to −8.704 kcal/mol and good binding affinity with the active sites amino acids of Mpro were identified. The selected hits were further analyzed with 50 ns molecular dynamics (MD) simulation to examine the stability of protein‐ligand complexes. The root mean square deviation and potential energy plot indicates the stability of the complexes during the 50 ns MD simulation. The MM‐GBSA analysis also showed good binding energy of the selected hits (−83.2718 to −58.6618 kcal/mol). Further analysis revealed critical hydrogen bonds and hydrophobic interactions between compounds and the target protein. The compounds bind to biologically important regions of Mpro, indicating their potential to inhibit the functionality of this component.
Synthesis, DFT Study, Molecular Docking and Drug‐Likeness Analysis of the New Hydrazine‐1‐Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90
Authors: Çapan İrfan , Servi Süleyman , Yıldırım İsmail , Sert Yusuf 
Published: June 2021

AbstractIn this research, the new hydrazine‐1‐carbothioamides (IC32 and IC34) having unsubstituted benzimidazole skeleton were converted to 1, 2, 4‐triazole derivatives (IC42 and IC44) by N‐cyclization reaction using the microwave‐assisted synthesis method in the basic medium with high efficiency in a short time. 2‐Amino‐1,3,4‐thiadiazole derivatives (IC52 and IC54) were obtained from the carbothioamides in the acidic medium by S‐cyclization using the conventional method. The structure of all compounds was confirmed by FT‐IR, 1H NMR, and 13C NMR spectroscopic techniques. The optimized structures, theoretical NMR shielding values in DMSO‐d6 solvent, the frontier molecular orbital, molecular electrostatic potential, and non‐linear optical properties of these molecules were calculated in the Gaussian 09 W package program by using DFT method/B3LYP function and 6‐311++G (d, p) basis set. All calculations except NMR calculations were performed in the gas phase and the obtained results were interpreted within the related sections. The discovery of new drugs is of great importance in combating health problems and improving the quality of human life. In the light of this information, molecular docking with Autodock Vina and physicochemical calculations with the SwissADME server were performed at the end of the article. Therefore, the inhibiting potential of the ligands containing different groups in their structure was investigated for the first time in this study.
Synthesis, Spectroscopic, Biological Activity, Molecular Docking and Density Functional Theoretical Investigations of Novel Tellurium(IV) Schiff Base Complexes
Authors: Kumar Manish , Darolia Poonam Jangra , Chauhan Sonu , Sindhu Meena , Verma K. K. , Garg Sapana 
Published: June 2021

AbstractAryltellurium(IV) complexes (3a–3f) of type RTeCl3.NMeIAP and R2TeCl2.NMeIAP (R belongs to 4‐Hydroxyphenyl, 4‐Methoxyphenyl and 3‐Methy‐4‐hydroxyphenyl) have been synthesized from 3‐((2‐Hydroxyphenyl)imino)‐1‐methylindolin‐2‐one Schiff base ligand (NMeIAP or HL), prepared by the condensation of N‐methylisatin and o‐aminophenol in 1 : 1 molar ratio. The synthesized Schiff base and its aryltellurium(IV) complexes were characterized by molar conductance, FT‐IR, elemental analyses, SEM analyses, powder X‐ray diffraction, 1H NMR, 13C NMR, UV‐Vis, mass spectrometry, DFT studies and thermogravimetric (TG) analysis. The stoichiometry of the compounds and the percentages of the different elements present in all compounds were confirmed by the elemental analysis. The Schiff base ligand behaved as a monobasic tridentate ONO chelating agent. The molecular structures of the ligand (NMeIAP) and its complexes were optimized theoretically and their electronic properties such as HOMO and LUMO energies were determined by def2‐SVP calculations. Molecular docking studies was used to determine probable and effective binding modes between ligand and different active sites of the receptors. X‐ray diffraction revealed the crystalline nature of the Schiff base whereas the complexes are semi crystalline in nature. NMeIAP and aryltellurium(IV) complexes were tested against bacteria: B. cereus and X. campestris. Antifungal activity was determined against C. albicans, F. oxysporum and S. sclerotium.
Designing High Energy Sodium‐Ion Battery Cathodes by Utilizing P2/O3 Biphasic Structure and Lithium Honeycomb Ordering
Authors: Wang Ji Eun , Kim Heejin , Jung Young Hwa , Kim Do Kyung , Kim Dong Jun 
Published: June 2021

AbstractLayered transition metal oxides, in particular P2‐type ones, are considered as promising cathode materials for sodium‐ion batteries on account of their high specific capacity and rate capability. Nevertheless, conventional layered compounds involve detrimental phase transformation throughout repeated cycles, which results in electrochemical performance degradation. Therefore, finding structurally stable layered compounds, featuring minimal phase transition has been a key theme of the sodium‐ion battery research. Here lithium substituted Fe/Mn‐based P2/O3 layered oxide—Na0.67Li0.2Fe0.2Mn0.6O2—that overcomes the inherited structural instability, is reported. In situ synchrotron‐based diffraction measurements and DFT calculations are utilized, in order to identify the association between P2/O3 biphasic structure and electrochemical performances. The lithium honeycomb ordering within the P2/O3 biphasic layered compound effectively constrains the undesirable phase transitions; more specifically, both P2‐Z phase transition and Jahn–Teller distortion are suppressed throughout wide potential range of 1.5–4.5 V. The DFT calculation further discovers that the presence of honeycomb ordering is crucial for achieving the structural stability by forming Na–vac–Li and Na–Li–Na pairing at highly charged state. The results highlight that the synergetic effect of P2/O3 biphasic structure and lithium substitution can provide an effective strategy toward achieving electrochemically stable layered cathode material for sodium‐ion batteries.
Multi‐Path Electron Transfer in 1D Double‐Shelled Sn@Mo2C/C Tubes with Enhanced Dielectric Loss for Boosting Microwave Absorption Performance
Authors: Qian Xiang , Zhang Yahui , Wu Zhengchen , Zhang Ruixian , Li Xiaohui , Wang Min , Che Renchao 
Published: June 2021

Abstract1D tubular micro‐nano structural materials have been attracting extensive attention in the microwave absorption (MA) field for their anisotropy feature, outstanding impedance matching, and electromagnetic energy loss capability. Herein, unique double‐shelled Sn@Mo2C/C tubes with porous Sn inner layer and 2D Mo2C/C outer layer are successfully designed and synthesized via a dual‐template method. The composites possess favorable MA performance with an effective absorption bandwidth of 6.76 GHz and a maximum reflection loss value of −52.1 dB. Specifically, the rational and appropriate construction of Sn@Mo2C/C tubes promotes the multi‐path electron transfer in the composites to optimize the dielectric constant and consequently to enhance the capacity of electromagnetic wave energy dissipation. Three mechanisms dominate the MA process: i) the conductive loss resulted from the rapid electron transmission due to the novel 1D hollow coaxial multi‐shelled structure, especially the metallic Sn inner layer; ii) the polarization loss caused by abundant heterogeneous interfaces of Sn‐Mo2C/C and Mo2CC from the precise double‐shelled structure; iii) the capacitor‐like loss by the potential difference between Mo2C/C nanosheets. This work hereby sheds light on the design of the 1D hierarchical structure and lays out a profound insight into the MA mechanism.
Single‐Crystal MoS2 Monolayer Wafer Grown on Au (111) Film Substrates
Authors: Li Jing , Wang Shuang , Jiang Qi , Qian Haoji , Hu Shike , Kang He , Chen Chen , Zhan Xiaoyi , Yu Aobo , Zhao Sunwen , Zhang Yanhui , Chen Zhiying , Sui Yanping , Qiao Shan , Yu Guanghui , Peng Songang , Jin Zhi , Liu Xinyu 
Published: June 2021

AbstractMonolayer transition metal dichalcogenides (TMDCs) with high crystalline quality are important channel materials for next‐generation electronics. Researches on TMDCs have been accelerated by the development of chemical vapor deposition (CVD). However, antiparallel domains and twin grain boundaries (GBs) usually form in CVD synthesis due to the special threefold symmetry of TMDCs lattices. The existence of GBs severely reduces the electrical and photoelectrical properties of TMDCs, thus restricting their practical applications. Herein, the epitaxial growth of single crystal MoS2 (SC‐MoS2) monolayer is reported on Au (111) film across a two‐inch c‐plane sapphire wafer by CVD. The MoS2 domains obtained on Au (111) film exhibit unidirectional alignment with zigzag edges parallel to the <110> direction of Au (111). Experimental results indicated that the unidirectional growth of MoS2 domains on Au (111) is a temperature‐guided epitaxial growth mode. The high growth temperature provides enough energy for the rotation of the MoS2 seeds to find the most favorable orientation on Au (111) to achieve a unidirectional ratio of over 99%. Moreover, the unidirectional MoS2 domains seamlessly stitched into single crystal monolayer without GBs formation. The progress achieved in this work will promote the practical applications of TMDCs in microelectronics.
A Tumor‐Penetrating Nanomedicine Improves the Chemoimmunotherapy of Pancreatic Cancer
Authors: Tong Qi‐Song , Miao Wei‐Min , Huang Hua , Luo Jia‐Qi , Liu Rong , Huang Yong‐Cong , Zhao Dong‐Kun , Shen Song , Du Jin‐Zhi , Wang Jun 
Published: June 2021

AbstractPancreatic ductal adenocarcinoma (PDAC) is one of the most malignant tumors with a low survival rate. The therapeutic effect of chemotherapy and immunotherapy for PDAC is disappointing due to the presence of dense tumor stroma and immunosuppressive cells in the tumor microenvironment (TME). Herein, a tumor‐penetrating nanoparticle is reported to modulate the deep microenvironment of PDAC for improved chemoimmunotherapy. The tumor pH‐sensitive polymer is synthesized by conjugating N,N‐dipentylethyl moieties and monomethoxylpoly(ethylene glycol) onto PAMAM dendrimer, into whose cavity a hydrophobic gemcitabine (Gem) prodrug is accommodated. They self‐assemble into nanoparticles (denoted as SPN@Pro‐Gem) with the size around 120 nm at neutral pH, but switch into small particles (≈8 nm) at tumor site to facilitate deep delivery of Gem into the tumor parenchyma. In addition to killing cancer cells that resided deeply in the tumor tissue, SPN@Pro‐Gem could modulate the TME by reducing the abundance of tumor‐associated macrophages and myeloid‐derived suppressor cells as well as upregulating the expression level of PD‐L1 of tumor cells. This collectively facilitates the infiltration of cytotoxic T cells into the tumors and renders checkpoint inhibitors more effective in previously unresponsive PDAC models. This study reveals a promising strategy for improving the chemoimmunotherapy of pancreatic cancer.
Alkaline Water Splitting Enhancement by MOF‐Derived Fe–Co–Oxide/Co@NC‐mNS Heterostructure: Boosting OER and HER through Defect Engineering and In Situ Oxidation
Authors: Singh Thangjam Ibomcha , Rajeshkhanna Gaddam , Pan Uday Narayan , Kshetri Tolendra , Lin Han , Kim Nam Hoon , Lee Joong Hee 
Published: June 2021

AbstractIntroducing defects and in situ topotactic transformation of the electrocatalysts generating heterostructures of mixed‐metal oxides(hydroxides) that are highly active for oxygen evolution reaction (OER) in tandem with metals of low hydrogen adsorption barrier for efficient hydrogen evolution reaction (HER) is urgently demanded for boosting the sluggish OER and HER kinetics in alkaline media. Ascertaining that, metal–organic‐framework‐derived freestanding, defect‐rich, and in situ oxidized Fe–Co–O/Co metal@N‐doped carbon (Co@NC) mesoporous nanosheet (mNS) heterostructure on Ni foam (Fe–Co–O/Co@NC‐mNS/NF) is developed from the in situ oxidation of micropillar‐like heterostructured Fe–Co–O/Co@NC/NF precatalyst. The in situ oxidized Fe–Co–O/Co@NC‐mNS/NF exhibits excellent bifunctional properties by demanding only low overpotentials of 257 and 112 mV, respectively, for OER and HER at the current density of 10 mA cm−2, with long‐term durability, attributed to the existence of oxygen vacancies, higher specific surface area, increased electrochemical active surface area, and in situ generated new metal (oxyhydr)oxide phases. Further, Fe–Co–O/Co@NC‐mNS/NF (+/−) electrolyzer requires only a low cell potential of 1.58 V to derive a current density of 10 mA cm−2. Thus, the present work opens a new window for boosting the overall alkaline water splitting.
Red Phosphorus Decorated TiO2 Nanorod Mediated Photodynamic and Photothermal Therapy for Renal Cell Carcinoma
Authors: Yang Chengyu , Zhu Yukun , Li Daohao , Liu Yiming , Guan Chen , Man Xiaofei , Zhang Shuchao , Zhang Lixue , Yang Dongjiang , Xu Yan 
Published: June 2021

AbstractClear cell renal cell carcinoma (ccRCC) is a serious and tenacious disease. Photodynamic therapy (PDT) and photothermal therapy (PTT) are effective means of cancer treatment. However, PDT combined with PTT has been rarely reported in ccRCC treatment. In the present study, by developing the core–shell structured TiO2@red phosphorus nanorods (TiO2@RP NRs) as a photosensitizer, the feasibility and effectiveness of synchronous PDT and PTT treatments for ccRCC are demonstrated. The core–shell structured TiO2@RP NRs are synthesized to drive the PDT and PTT for ccRCC, in which the RP shell is the sensitizer even in the near‐infrared (NIR) region. The optimized TiO2@RP NRs can respond to NIR and produce local heat under irradiation. The NRs are estimated in ccRCC treatments via cell counting kit‐8 assay, propidium iodide staining, qRT‐PCR, and reactive oxygen species (ROS) probes in vitro, while terminal deoxynucleotidyl transferase dUTP nick‐end labeling is conducted in vivo. After NIR irradiation, TiO2@RP NRs can efficiently kill ccRCC cells by producing local heat and ROS and cause low injury to normal kidney cells. Furthermore, treatment with TiO2@RP NRs and NIR can kill significant numbers of deep‐tissue ccRCC cells in vivo. This work highlights a promising photo‐driven therapy for kidney cancer.
Methods to Identify Immunogenic Peptides in SARS‐CoV‐2 Spike and Protective Monoclonal Antibodies in COVID‐19 Patients
Authors: Li Lili , Gao Meiling , Li Jie , Zu Shulong , Wang Yanan , Chen Chunfeng , Wan Dingyi , Duan Jing , Aliyari Roghiyh , Wang Jingfeng , Zhang Jicai , Jin Yujie , Huang Weijin , Jin Xiaoxia , Shi Minxin , Wang Youchun , Qin Cheng‐Feng , Yang Heng , Cheng Genhong 
Published: June 2021

AbstractThe severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) infection and the associated COVID‐19 diseases are an emerging threat to global public health. Although considerable scientific research on the immune, especially antibody, responses to SARS‐CoV‐2 infection have been conducted, additional dominant epitopes and protective antibodies are needed for diagnosis and treatment of COVID‐19 patients. Here, two different phage libraries are used to identify immunogenic epitopes across the spike protein and monoclonal antibodies from COVID‐19 patients. Three peptides are further characterized in the receptor‐binding motif (RBM) and measured their antibody levels in COVID‐19 patients, from which one identifies one most immunodominant epitope with the highest antibody response in COVID‐19 patients and in immunized mice. More importantly, monoclonal antibodies specifically binding to this peptide isolated from COVID‐19 patients have therapeutic potential to neutralize SARS‐CoV‐2 infection. Thus, the approaches to systemically identify immunogenic peptides and directly identify human monoclonal antibodies from patients will provide useful diagnostic and therapeutic tools for COVID‐19 and other emerging infectious diseases.
Laser‐Ablated Red Phosphorus on Carbon Nanotube Film for Accelerating Polysulfide Conversion toward High‐Performance and Flexible Lithium–Sulfur Batteries
Authors: Lee Jeongyeon , Song Hyeonjun , Min Kyung‐Ah , Guo Qianyi , Kim Daekyu , Zheng Zijian , Han Byungchan , Jung Youngjin , Lee Lawrence Yoon Suk 
Published: June 2021

AbstractThe use of a conducting interlayer between separator and cathode is one of the most promising methods to trap lithium polysulfides (LiPSs) for enhancing the performance of lithium–sulfur (Li–S) batteries. Red phosphorus nanoparticles (RPEN)‐coated carbon nanotube (CNT) film (RPEN@CF) is reported herein as a novel interlayer for Li–S batteries, which shows strong chemisorption of LiPSs, good flexibility, and excellent electric conductivity. A pulsed laser ablation method is engaged for the ultrafast production of RPEN of uniform morphology, which are deposited on the CNT film by a direct spinning method. The RPEN@CF interlayer provides pathways for effective Li+ and electron transfer and strong chemical interaction with LiPSs. The S/RPEN@CF electrode shows a superior specific capacity of 782.3 mAh g−1 (3 C‐rate) and good cycling performances (769.5 mAh g−1 after 500 cycles at 1 C‐rate). Density functional theory calculations reveal that the morphology and dispersibility of RPEN are crucial in enhancing Li+ and electron transfer kinetics and effective trap of LiPSs. This work demonstrates the possibility of using the RPEN@CF interlayer for the enhanced electrochemical performances of Li–S batteries and other flexible energy storage devices.
Financial depth, income inequality, and economic transition
Authors: Chu Chi‐Yang , Jiang Mingming 
Published: June 2021

AbstractThis article examines the evolving finance–inequality nexus during the process of economic transition. We estimate the varying marginal effects of financial depth on income inequality in every state of the transition process. Using China as an example of transition economies, we establish the causal effects of financial depth on urban income inequality and examine the estimation biases when the evolving relationship is not appropriately characterized. Along the transition process of the Chinese economy, we identify a robustly asymmetric and roughly inverted‐L shaped relationship between financial depth and urban inequality. We find that financial depth alone accounts for 11–28% of the overall variations of urban income inequality and the marginal impacts of financial depth change with the degree of credit constraint, the fraction of state ownership, and the level of economic development.
Brandrisiko von E‐Fahrzeugen und kraftstoffbetriebenen Fahrzeugen in offenen, oberirdischen Parkgaragen: Teil 1: Brandszenarien und Brandeinwirkungen
Authors: Sander Lisa , Zehfuß Jochen , Meyer Patrick , Schaumann Peter 
Published: June 2021

AbstractIm Zuge des klimapolitischen Diskurses in Deutschland nimmt der Anteil moderner Fahrzeuge und Antriebstechnologien in offenen, oberirdischen Parkgaragen zu. Aus Sicht des Brandschutzes stellt sich die Frage, ob durch Fahrzeuge mit modernen Antriebstechnologien wie Elektrofahrzeuge ein erhöhtes Brandrisiko sowie eine erhöhte Wärmefreisetzung zu erwarten sind. Im vorliegenden Beitrag wird ein methodischer Ansatz zur Bewertung des Brandrisikos von Elektrofahrzeugen gegenüber kraftstoffbetriebenen Fahrzeugen hinsichtlich des Feuerwiderstands des Tragwerks von Garagen vorgestellt. Dazu werden Modellierungsansätze der Fahrzeugabmessungen vorgestellt, die auf einer statistischen Auswertung der Daten des Kraftfahrt‐Bundesamts basieren. Die Fahrzeugabmessungen werden zur Bestimmung des Brandüberschlags zwischen Fahrzeugen angewendet. Weiterhin werden Wärmefreisetzungsraten verschiedener Fahrzeugmodelle analysiert, auf deren Basis ein approximierter Ansatz für moderne Fahrzeuge abgeleitet wird. Ferner werden mögliche Brandszenarien in offenen, oberirdischen Parkgaragen und die Auftretenswahrscheinlichkeiten von Fahrzeugkombinationen vorgestellt, um die Bauteiltemperaturen zu berechnen und die Versagenswahrscheinlichkeit von Einzelbauteilen in offenen, oberirdischen Parkgaragen unter Brandeinwirkungen von Elektrofahrzeugen zu bewerten.
Interacting Effects of Density‐Dependent and Density‐Independent Factors on Growth Rates in Southwestern Cutthroat Trout Populations
Authors: Huntsman Brock M. , Lynch Abigail J. , Caldwell Colleen A. 
Published: June 2021

AbstractDensity‐dependent (DD) and density‐independent (DI) effects play an important role in shaping fish growth rates, an attribute that correlates with many life history traits in fishes. Consequently, understanding the extent to which DD and DI effects influence growth rates is valuable for fisheries assessments because it can inform managers about how populations may respond as environmental conditions continue to change (e.g., threats from climate change). We used a Rio Grande Cutthroat Trout Oncorhynchus clarkii virginalis (RGCT) capture–mark–recapture data set collected over 2 years along a temperature and density gradient in northern New Mexico streams to test the extent to which DD and DI effects interact to influence specific growth rates. We found that temperature (DI) and density (DD) interacted with RGCT life stage (i.e., immature or mature) to affect growth rates. We only detected evidence of a negative DD effect on RGCT growth for the immature fraction of a population when exposed to the warmest stream temperatures. Our results suggest that competition most strongly affected the immature portion of RGCT populations, and this effect was only detectable when temperatures were warmest and energetic stress was likely at its highest. The quadratic relationship between temperature and growth rates also demonstrated that stream temperatures were below as well as above optimal growth temperatures for RGCT. Growth rates in our RGCT populations were influenced by complex interactions of DD and DI effects, and our results suggest that the negative consequences of warming trends associated with climate change on RGCT populations may be exacerbated by DD effects.