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In silico Analysis Revealed Potential Anti-SARS-CoV-2 Main Protease Activity by the Zonulin Inhibitor Larazotide Acetate Front. Chem. (IF 3.693) Pub Date : 2020-12-15 Simone Di Micco; Simona Musella; Maria C. Scala; Marina Sala; Pietro Campiglia; Giuseppe Bifulco; Alessio Fasano
The most severe outcome of COVID-19 infection is the development of interstitial pneumonia causing acute lung injury (ALI) and/or acute respiratory distress syndrome (ARDS), both responsible for the infected patients' mortality. ALI and ARDS are characterized by a leakage of plasma components into the lungs, compromising their ability to expand and optimally engage in gas exchange with blood, resulting
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Study on Isomeric Impurities in Cefotiam Hydrochloride Front. Chem. (IF 3.693) Pub Date : 2020-12-15 Ye Tian; Xiao-Meng Chong; Ying Liu; Ying Han; Chang-Qin Hu; Shang-chen Yao; Ming-Zhe Xu
In this study, two isomeric impurities were identified in cefotiam hydrochloride injection preparation and were characterized. Column-switching HPLC-MS and NMR techniques were used to identify the impurity 1 as the Δ3(4) isomers of cefotiam. Using software-based calculations, it was predicted that neither of the isomeric impurities was embryotoxic. This study provides a reference for the production
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A Labeling Strategy for Living Specimens in Long-Term/Super-Resolution Fluorescence Imaging Front. Chem. (IF 3.693) Pub Date : 2020-12-14 Yubing Han; Zhimin Zhang; Wenjie Liu; Yuanfa Yao; Yingke Xu; Xu Liu; Cuifang Kuang; Xiang Hao
Despite the urgent need to image living specimens for cutting-edge biological research, most existing fluorescent labeling methods suffer from either poor optical properties or complicated operations required to realize cell-permeability and specificity. In this study, we introduce a method to overcome these limits—taking advantage of the intrinsic affinity of bright and photostable fluorophores, no
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Single-Mode Semiconductor Nanowire Lasers With Coupled Cavities Front. Chem. (IF 3.693) Pub Date : 2020-12-14 Salman Ullah; Sijie Pian; Fang Dai; Yilun Wang; Yaoguang Ma; Qing Yang
Semiconductor nanowires are one of the most fascinating topics over the past few decades. As miniaturized coherent light sources, semiconductor nanowires have been attracting tremendous attention in recent years for scientific and technological interest as potential ultra-compact, low cost, high efficiency, and low power consumption. Among different types of lasers, one-dimensional nanowires are of
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In silico and in vitro Evaluation of Mimetic Peptides as Potential Antigen Candidates for Prophylaxis of Leishmaniosis Front. Chem. (IF 3.693) Pub Date : 2020-12-08 Deborah Carbonera Guedes; Manuel Hospinal Santiani; Joyce Carvalho; Carlos Ricardo Soccol; João Carlos Minozzo; Ricardo Andrez Machado de Ávila; Juliana Ferreira de Moura; Eliezer Lucas Pires Ramos; Guillermo Raul Castro; Carlos Chávez-Olórtegi; Vanete Thomaz-Soccol
Antigen formulation is the main feature for the success of leishmaniosis diagnosis and vaccination, since the disease is caused by different parasite species that display particularities which determine their pathogenicity and virulence. It is desirable that the antigens are recognized by different antibodies and are immunogenic for almost all Leishmania species. To overcome this problem, we selected
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Lanthanide-Doped Upconversion Nanoparticles for Super-Resolution Microscopy Front. Chem. (IF 3.693) Pub Date : 2020-12-07 Hao Dong; Ling-Dong Sun; Chun-Hua Yan
Super-resolution microscopy offers a non-invasive and real-time tool for probing the subcellular structures and activities on nanometer precision. Exploring adequate luminescent probes is a great concern for acquiring higher-resolution image. Benefiting from the atomic-like transitions among real energy levels, lanthanide-doped upconversion nanoparticles are featured by unique optical properties including
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Novel Hybrids of Podophyllotoxin and Coumarin Inhibit the Growth and Migration of Human Oral Squamous Carcinoma Cells Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Guohui Bai; Dan Zhao; Xin Ran; Lei Zhang; Degang Zhao
Oral squamous cell carcinoma is the most common malignancy of oral tumor. In this study, two novel hybrids of podophyllotoxin and coumarin were designed using molecular hybridization strategy and synthesized. Pharmacological evaluation showed that the potent compound 12b inhibited the proliferation of three human oral squamous carcinoma cell lines with nanomolar IC50 values, as well as displayed less
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Potential Role of Phytochemicals Against Matrix Metalloproteinase Induced Breast Cancer; An Explanatory Review Front. Chem. (IF 3.693) Pub Date : 2020-11-20 Yusra Habib Khan; Ambreen Malik Uttra; Sumera Qasim; Tauqeer Hussain Mallhi; Nasser Hadal Alotaibi; Maria Rasheed; Abdulaziz Ibrahim Alzarea; Muhammad Shahid Iqbal; Nabil Khulaif Alruwaili; Salah-Ud-Din Khan; Abdullah Salah Alanazi
World Health Organization (WHO) estimated breast cancer as one of the most prevailed malignancy around the globe. Its incident cases are gradually increasing every year, resulting in considerable healthcare burden. The heterogeneity of breast cancer accounts for its differential molecular subtyping, interaction between pathways, DNA damaging, and chronic inflammation. Matrix metalloproteinases (MMPs)
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Co-delivery of Salinomycin and Curcumin for Cancer Stem Cell Treatment by Inhibition of Cell Proliferation, Cell Cycle Arrest, and Epithelial–Mesenchymal Transition Front. Chem. (IF 3.693) Pub Date : 2020-11-09 Yongmei Zhao; Kaikai Wang; Yuanlin Zheng; Xiaobao Zeng; Yi Chieh Lim; Tianqing Liu
Malignant cancer is a devastating disease often associated with a poor clinical prognosis. For decades, modern drug discoveries have attempted to identify potential modulators that can impede tumor growth. Cancer stem cells however are more resistant to therapeutic intervention, which often leads to treatment failure and subsequent disease recurrence. Here in this study, we have developed a specific
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Identification of Chalcone Derivatives as Inhibitors of Leishmania infantum Arginase and Promising Antileishmanial Agents Front. Chem. (IF 3.693) Pub Date : 2020-12-14 Andreza R. Garcia; Danielle M. P. Oliveira; Jessica B. Jesus; Alessandra M. T. Souza; Ana Carolina R. Sodero; Alane B. Vermelho; Ivana C. R. Leal; Rodrigo Octavio M. A. Souza; Leandro S. M. Miranda; Anderson S. Pinheiro; Igor A. Rodrigues
Arginase catalyzes the hydrolysis of l-arginine into l-ornithine and urea, acting as a key enzyme in the biosynthesis of polyamines. Leishmania growth and survival is dependent on polyamine biosynthesis; therefore, inhibition of Leishmania arginase may be a promising therapeutic strategy. Here, we evaluated a series of thirty-six chalcone derivatives as potential inhibitors of Leishmania infantum arginase
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A Cooperative Photoactive Class-I Hybrid Polyoxometalate With Benzothiadiazole–Imidazolium Cations Front. Chem. (IF 3.693) Pub Date : 2020-12-09 Alexander J. Kibler; Virginia S. Souza; Jesum Alves Fernandes; William Lewis; Stephen P. Argent; Jairton Dupont; Graham N. Newton
An organic–inorganic hybrid species based on the Wells–Dawson polyoxotungstate [P2W18O62]6− and novel fluorescent benzothiadiazole–imidazolium cations, [BTD-4,7-ImH]2+, has been synthesized. X-ray crystallographic analysis shows that the inorganic and organic components form a hydrogen-bonded superstructure and that the cations are revealed to be non-equivalent with varying degrees of rotation between
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Reproducibility Problems of Amyloid-β Self-Assembly and How to Deal With Them Front. Chem. (IF 3.693) Pub Date : 2020-12-08 Peter Faller; Christelle Hureau
The self-assembly of peptides and proteins into amyloid fibrils and other aggregates are linked to several diseases. One of the most studied cases is the peptide amyloid-β (Aβ), found self-assembled in Alzheimer's disease patients' brains. In test tubes, assays with chemically synthesized or recombinant Aβ are widely investigated to understand the aggregation process and to find modulators, which could
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Thiourea-Grafted Graphite Felts as Positive Electrode for Vanadium Redox Flow Battery Front. Chem. (IF 3.693) Pub Date : 2020-12-07 Shangzhuo Wu; Xin Lv; Zhijun Ge; Ling Wang; Lei Dai; Zhangxing He
In this paper, thiourea was successfully grafted onto the surface of acid preprocessed graphite felts [sulfuric acid-treated graphite felt (SA-GFs)] by thiol-carboxylic acid esterification. The thiourea-grafted graphite felts (TG-GFs) were investigated as the positive electrode for vanadium redox flow battery (VRFB). X-ray photoelectron spectroscopy results suggested that thiourea was grafted into
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Binding Affinity and Driving Forces for the Interaction of Calixarene-Based Micellar Aggregates With Model Antibiotics in Neutral Aqueous Solution Front. Chem. (IF 3.693) Pub Date : 2020-12-04 Rossella Migliore; Giuseppe Granata; Andrea Rivoli; Grazia Maria Letizia Consoli; Carmelo Sgarlata
The search for novel surfactants or drug delivery systems able to improve the performance of old-generation antibiotics is a topic of great interest. Self-assembling amphiphilic calix[4]arene derivatives provide well-defined nanostructured systems that exhibit promising features for antibiotics delivery. In this work, we investigated the capability of two micellar polycationic calix[4]arene derivatives
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Chemical Insights Into the Synthetic Chemistry of Quinazolines: Recent Advances Front. Chem. (IF 3.693) Pub Date : 2020-11-26 Muhammad Faisal; Aamer Saeed
In medicinal chemistry, one of the most significant heterocyclic compounds are quinazolines, possessing broad range of biological properties such as anti-bacterial, anti-fungal, anti-HIV, anti-cancer, anti-inflammatory, and analgesic potencies. Owing to its numerous potential applications, in the past two decades, there is an increase in the importance of designing novel quinazolines, exploring promising
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Development of a TSR-Based Method for Protein 3-D Structural Comparison With Its Applications to Protein Classification and Motif Discovery Front. Chem. (IF 3.693) Pub Date : 2020-12-14 Sarika Kondra; Titli Sarkar; Vijay Raghavan; Wu Xu
Development of protein 3-D structural comparison methods is important in understanding protein functions. At the same time, developing such a method is very challenging. In the last 40 years, ever since the development of the first automated structural method, ~200 papers were published using different representations of structures. The existing methods can be divided into five categories: sequence-
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A Comparative Study on Na2Fe0.6Mn0.4PO4F/C Cathode Materials Synthesized With Various Carbon Sources for Na-ion Batteries Front. Chem. (IF 3.693) Pub Date : 2020-12-11 Shibao Tang; Xiaoping Zhang; Yulei Sui; Bingjue Wang; Jiangpeng Li; Ling Wu
Na2Fe0.6Mn0.4PO4F/C composite materials are synthesized with various carbon sources via a simple spray-drying method in this study, and the effect of carbon sources on structure, morphology, and electrochemical properties of Na2Fe0.6Mn0.4PO4F/C materials are investigated in detail. XRD and SEM results indicate that the reduction ability of carbon sources has a key impact on the structure and morphology
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Application of Reaction Force Field Molecular Dynamics in Lithium Batteries Front. Chem. (IF 3.693) Pub Date : 2020-12-11 Zhihao Shi; Jian Zhou; Runjie Li
Lithium batteries are widely used in portable electronic products. Although the performance of the batteries has been greatly improved in the past few decades, limited understanding of the working mechanisms at an atomic scale has become a major factor for further improvement. In the past 10 years, a reaction force field (ReaxFF) has been developed within the molecular dynamics framework. The ReaxFF
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Study of the Segmental Dynamics and Ion Transport of Solid Polymer Electrolytes in the Semi-crystalline State Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Xi Chelsea Chen; Robert L. Sacci; Naresh C. Osti; Madhusudan Tyagi; Yangyang Wang; Jong K. Keum; Nancy J. Dudney
Solid polymer electrolytes are promising in fulfilling the requirements for a stable lithium metal anode toward higher energy and power densities. In this work, we investigate the segmental dynamics, ionic conductivity, and crystallinity of a polymer electrolyte consisting of poly(ethylene oxide) (PEO) and lithium triflate salt, in the semi-crystalline state. Using quasi-elastic neutron scattering
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Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease Front. Chem. (IF 3.693) Pub Date : 2020-11-19 Chandrabose Selvaraj; Umesh Panwar; Dhurvas Chandrasekaran Dinesh; Evzen Boura; Poonam Singh; Vikash Kumar Dubey; Sanjeev Kumar Singh
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), raised global health and economic concerns. Phylogenetically, SARS-CoV-2 is closely related to SARS-CoV, and both encode the enzyme main protease (Mpro/3CLpro), which can be a potential target inhibiting viral replication. Through this work, we have compiled the structural aspects of Mpro
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Recent Progress in Designing Halide-Perovskite-Based System for the Photocatalytic Applications Front. Chem. (IF 3.693) Pub Date : 2020-11-19 Yizhou Zhao; Lanning Wang; Tinglu Song; Alexander Mudryi; Yujing Li; Qi Chen
The halide perovskite material has attracted vast attention as a versatile semiconductor in the past decade. With the unique advantages in physical and chemical properties, they have also shown great potential in photocatalytic applications. This review aims at the specific design principles triggered by the unique properties when employing halide-perovskite-based photocatalytic systems from the following
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Selective Inhibition of 2-Oxoglutarate and 2-Oxoadipate Dehydrogenases by the Phosphonate Analogs of Their 2-Oxo Acid Substrates Front. Chem. (IF 3.693) Pub Date : 2020-12-10 Artem V. Artiukhov; Alexey V. Kazantsev; Nikolay V. Lukashev; Marco Bellinzoni; Victoria I. Bunik
Phosphonate analogs of pyruvate and 2-oxoglutarate are established specific inhibitors of cognate 2-oxo acid dehydrogenases. The present work develops application of this class of compounds to specific in vivo inhibition of 2-oxoglutarate dehydrogenase (OGDH) and its isoenzyme, 2-oxoadipate dehydrogenase (OADH). The isoenzymes-enriched preparations from the rat tissues with different expression of
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Metabolic Profile of Four Selected Cathinones in Microsome Incubations: Identification of Phase I and II Metabolites by Liquid Chromatography High Resolution Mass Spectrometry Front. Chem. (IF 3.693) Pub Date : 2020-12-08 Beatriz T. Lopes; Maria João Caldeira; Helena Gaspar; Alexandra M. M. Antunes
Consumption of synthetic cathinones, the second largest class of new psychoactive substances (NPS) reported worldwide, represents a serious public health risk. One of the biggest challenges created by the rapid spread of NPS on the illegal drug market is the discovery of selective biomarkers for their detection in biological matrices, which is only possible through the study of their metabolic profile
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Structural Insight Into the SARS-CoV-2 Nucleocapsid Protein C-Terminal Domain Reveals a Novel Recognition Mechanism for Viral Transcriptional Regulatory Sequences Front. Chem. (IF 3.693) Pub Date : 2020-12-08 Mei Yang; Suhua He; Xiaoxue Chen; Zhaoxia Huang; Ziliang Zhou; Zhechong Zhou; Qiuyue Chen; Shoudeng Chen; Sisi Kang
Coronavirus disease 2019 (COVID-19) has caused massive disruptions to society and the economy, and the transcriptional regulatory mechanisms behind the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are poorly understood. Herein, we determined the crystal structure of the SARS-CoV-2 nucleocapsid protein C-terminal domain (CTD) at a resolution of 2.0 Å, and demonstrated that the CTD has
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Transmembrane Fluoride Transport by a Cyclic Azapeptide With Two β-Turns Front. Chem. (IF 3.693) Pub Date : 2020-11-26 Zhixing Zhao; Miaomiao Zhang; Bailing Tang; Peimin Weng; Yueyang Zhang; Xiaosheng Yan; Zhao Li; Yun-Bao Jiang
Diverse classes of anion transporters have been developed, most of which focus on the transmembrane chloride transport due to its significance in living systems. Fluoride transport has, to some extent, been overlooked despite the importance of fluoride channels in bacterial survival. Here, we report the design and synthesis of a cyclic azapeptide (a peptide-based N-amidothiourea, 1), as a transporter
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Simulating Quantum Vibronic Dynamics at Finite Temperatures With Many Body Wave Functions at 0 K Front. Chem. (IF 3.693) Pub Date : 2020-11-24 Angus J. Dunnett; Alex W. Chin
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic “system” variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment interactions are non-perturbative and non-Markovian, numerical simulations of the complete system-environment wave function become necessary. These many body dynamics can
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Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study Front. Chem. (IF 3.693) Pub Date : 2020-12-04 Daniel Bahamon; Wei Anlu; Santiago Builes; Maryam Khaleel; Lourdes F. Vega
Different types of amine-functionalized MOF structures were analyzed in this work using molecular simulations in order to determine their potential for post-combustion carbon dioxide capture and separation. Six amine models -of different chain lengths and degree of substitution- grafted to the unsaturated metal sites of the M2(dobdc) MOF [and its expanded version, M2(dobpdc)] were evaluated, in terms
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Recent Progress in Quantitatively Monitoring Vesicular Neurotransmitter Release and Storage With Micro/Nanoelectrodes Front. Chem. (IF 3.693) Pub Date : 2020-11-20 Yuying Liu; Jinchang Du; Mengying Wang; Jing Zhang; Chunlan Liu; Xianchan Li
Exocytosis is one of the essential steps for chemical signal transmission between neurons. In this process, vesicles dock and fuse with the plasma membrane and release the stored neurotransmitters through fusion pores into the extracellular space, and all of these steps are governed with various molecules, such as proteins, ions, and even lipids. Quantitatively monitoring vesicular neurotransmitter
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Influence of Fluorine Doping of Activated Carbon Fibers on Their Water Vapor Adsorption Characteristics Front. Chem. (IF 3.693) Pub Date : 2020-11-25 Leticia F. Velasco; Kyung Hoon Kim; Young-Seak Lee; Peter Lodewyckx
The characterization of fluorinated carbon fibers by water sorption has been broadly investigated in this work. In brief, a pitch-based activated carbon fiber (ACF) was submitted to a fluorination process under different conditions of partial pressure (F2:N2 ratio) and temperature. This led to samples with varied fluorine content and C-F type bonding. The effect of the fluorination treatment on the
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Spontaneous Agglomeration of Fluorinated Janus Particles and Its Effect on the Adsorption Behavior of Oil-Air Surfaces Front. Chem. (IF 3.693) Pub Date : 2020-12-11 Gen Li; Keliang Wang; Chunjing Lu
Based on the Pickering emulsion template method, two types of Janus particles with different relative amphiphilic areas for stabilizing non-aqueous foam were synthesized. In addition, particles with uniformly modified surface were synthesized for comparison. By adjusting oil mixtures, the behavior of particles on the oil-air surface was measured. Moreover, the role of particle agglomerates in surface
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Effect of BaF2 Variation on Spectroscopic Properties of Tm3+ Doped Gallium Tellurite Glasses for Efficient 2.0 μm Laser Front. Chem. (IF 3.693) Pub Date : 2020-12-10 Jian Yuan; Weichao Wang; Yichen Ye; Tingting Deng; Deqian Ou; Junyang Cheng; Shengjin Yuan; Peng Xiao
The effects of substitution of BaF2 for BaO on physical properties and 1. 8 μm emission have been systematically investigated to improve spectroscopic properties in Tm3+ doped gallium tellurite glasses for efficient 2.0 μm fiber laser. It is found that refractive index and density gradually decrease with increasing BaF2 content from 0 to 9 mol.%, due to the generation of more non-bridging oxygens.
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Electrochemical Characterization of a Complex FeFe Hydrogenase, the Electron-Bifurcating Hnd From Desulfovibrio fructosovorans Front. Chem. (IF 3.693) Pub Date : 2020-12-10 Aurore Jacq-Bailly; Martino Benvenuti; Natalie Payne; Arlette Kpebe; Christina Felbek; Vincent Fourmond; Christophe Léger; Myriam Brugna; Carole Baffert
Hnd, an FeFe hydrogenase from Desulfovibrio fructosovorans, is a tetrameric enzyme that can perform flavin-based electron bifurcation. It couples the oxidation of H2 to both the exergonic reduction of NAD+ and the endergonic reduction of a ferredoxin. We previously showed that Hnd retains activity even when purified aerobically unlike other electron-bifurcating hydrogenases. In this study, we describe
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PAA Modified Upconversion Nanoparticles for Highly Selective and Sensitive Detection of Cu2+ Ions Front. Chem. (IF 3.693) Pub Date : 2020-12-09 Shaoshan Su; Zhurong Mo; Guizhen Tan; Hongli Wen; Xiang Chen; Deshmukh A. Hakeem
Detection of the Cu2+ ions is crucial because of its environmental and biological implications. The fluorescent-based organic sensors are not suitable for Cu2+ detection due to their short penetration depth caused by the UV/visible excitation source. Therefore, we have demonstrated a highly sensitive and selective near-infrared (NIR) excitable poly(acrylic acid) (PAA) coated upconversion nanoparticles
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Nanowire Waveguides and Lasers: Advances and Opportunities in Photonic Circuits Front. Chem. (IF 3.693) Pub Date : 2020-12-03 Zhiyuan Gu; Qinghai Song; Shumin Xiao
Due to their single-crystalline structures, comparatively large aspect ratios, tight optical confinement and smooth surfaces, nanowires have increasingly attracted research interests for both fundamental studies and technological applications in on-chip photonic devices. This class of nanostructures typically have cross-sections of 2~200 nm and lengths upwards of several micrometers, allowing for the
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Overview of Biologically Active Nucleoside Phosphonates Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Elisabetta Groaz; Steven De Jonghe
The use of the phosphonate motif featuring a carbon-phosphorous bond as bioisosteric replacement of the labile P–O bond is widely recognized as an attractive structural concept in different areas of medicinal chemistry, since it addresses the very fundamental principles of enzymatic stability and minimized metabolic activation. This review discusses the most influential successes in drug design with
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Multi-Targeted Anticancer Activity of Imidazolate Phosphane Gold(I) Compounds by Inhibition of DHFR and TrxR in Breast Cancer Cells Front. Chem. (IF 3.693) Pub Date : 2020-12-09 Rossana Galassi; Lorenzo Luciani; Valentina Gambini; Silvia Vincenzetti; Giulio Lupidi; Augusto Amici; Cristina Marchini; Junbiao Wang; Stefania Pucciarelli
A class of phosphane gold(I) compounds, made of azoles and phosphane ligands, was evaluated for a screening on the regards of Breast Cancer cell panels (BC). The compounds possess N-Au-P or Cl-Au-P bonds around the central metal, and they differ for the presence of aprotic or protic polar groups in the azoles and/or the phosphane moieties to tune their hydrophilicity. Among the six candidates, only
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Surface Plasmon Resonance as a Characterization Tool for Lipid Nanoparticles Used in Drug Delivery Front. Chem. (IF 3.693) Pub Date : 2020-12-04 Cecilia Yamil Chain; María Antonieta Daza Millone; José Sebastián Cisneros; Eduardo Alejandro Ramirez; María Elena Vela
The development of drug carriers based in lipid nanoparticles (LNPs) aims toward the synthesis of non-toxic multifunctional nanovehicles that can bypass the immune system and allow specific site targeting, controlled release and complete degradation of the carrier components. Among label free techniques, Surface Plasmon Resonance (SPR) biosensing is a versatile tool to study LNPs in the field of nanotherapeutics
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Sensitive Time-Resolved Fluorescence Immunoassay for Quantitative Determination of Oxyfluorfen in Food and Environmental Samples Front. Chem. (IF 3.693) Pub Date : 2020-11-24 En Ze Sheng; Yu Ting Tan; Yu Xiao Lu; Yue Xiao; Zhen Xi Li
The direct and indirect competition time-resolved fluorescence immunoassays (dc-TRFIA, ic-TRFIA) were established by combining the autofluorescence properties of lanthanide europium (Eu) with the monoclonal antibody of oxyfluorfen. The purified Eu antibody was optimized and the conditions such as the working concentration of the Eu antibody, monoclonal antibody, and working buffer were optimized. In
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Phosphonate and Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthases: A Structure-Guided Perspective Front. Chem. (IF 3.693) Pub Date : 2020-12-08 Jaeok Park; Vishal R. Pandya; Sean J. Ezekiel; Albert M. Berghuis
Phosphonates and bisphosphonates have proven their pharmacological utility as inhibitors of enzymes that metabolize phosphate and pyrophosphate substrates. The blockbuster class of drugs nitrogen-containing bisphosphonates represent one of the best-known examples. Widely used to treat bone-resorption disorders, these drugs work by inhibiting the enzyme farnesyl pyrophosphate synthase. Playing a key
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High-Level Rovibrational Calculations on Ketenimine Front. Chem. (IF 3.693) Pub Date : 2020-12-03 Martin Tschöpe; Benjamin Schröder; Sebastian Erfort; Guntram Rauhut
From an astrochemical point of view ketenimine (CH2CNH) is a complex organic molecule (COM) and therefore likely to be a building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), it is of high relevance in this field. Although experimental data are available for certain bands, for some energy ranges such as above 1200 cm−1 reliable
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Synthesis of the 6-Substituted Imidazo[1,2-a]Pyridine-3-yl-2- Phosphonopropionic Acids as Potential Inhibitors of Rab Geranylgeranyl Transferase Front. Chem. (IF 3.693) Pub Date : 2020-11-26 Damian Kusy; Aleksandra Marchwicka; Joanna Małolepsza; Katarzyna Justyna; Edyta Gendaszewska-Darmach; Katarzyna Magdalena Błażewska
Twelve phosphonopropionates derived from 2-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-2-phosphonopropionic acid (3-IPEHPC) were synthesized and evaluated for their activity as inhibitors of protein geranylgeranylation. The nature of the substituent in the C6 position of imidazo[1,2-a]pyridine ring was responsible for the compound's activity against Rab geranylgeranyl transferase (RGGT). The most active inhibitors
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Elucidating Interactions Between SARS-CoV-2 Trimeric Spike Protein and ACE2 Using Homology Modeling and Molecular Dynamics Simulations Front. Chem. (IF 3.693) Pub Date : 2020-12-09 Sugunadevi Sakkiah; Wenjing Guo; Bohu Pan; Zuowei Ji; Gokhan Yavas; Marli Azevedo; Jessica Hawes; Tucker A. Patterson; Huixiao Hong
Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) causes coronavirus disease 2019 (COVID-19). As of October 21, 2020, more than 41.4 million confirmed cases and 1.1 million deaths have been reported. Thus, it is immensely important to develop drugs and vaccines to combat COVID-19. The spike protein present on the outer surface of the virion plays a major role in viral infection by binding
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Design of DOX-GNRs-PNIPAM@PEG-PLA Micelle With Temperature and Light Dual-Function for Potent Melanoma Therapy Front. Chem. (IF 3.693) Pub Date : 2020-11-19 Na Wang; Jing Shi; Cong Wu; Weiwei Chu; Wanru Tao; Wei Li; Xiaohai Yuan
Objective: The aim of this study was to construct light and temperature dual-sensitive micellar carriers loaded with doxorubicin (DOX) and gold nanorods (DOX-GNRs-PNIPAM@PEG-PLA, DAPP) for melanoma therapy. Methods: The DAPP self-assembled using fine-tuned physicochemical properties in water. The DAPP structure, temperature- and photo-sensitivity, drug-release, in-vitro serum stability, and cytotoxicity
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Surfactant Monolayer Bending Elasticity in Lipase Containing Bicontinuous Microemulsions Front. Chem. (IF 3.693) Pub Date : 2020-11-04 Sandra Engelskirchen; Stefan Wellert; Olaf Holderer; Henrich Frielinghaus; Michaela Laupheimer; Sven Richter; Bettina Nestl; Bernd Nebel; Bernhard Hauer
Lipase-catalyzed reactions offer many advantages among which a high degree of selectivity combined with the possibility to convert even non-natural substrates are of particular interest. A major drawback in the applicability of lipases in the conversion of synthetically interesting, non-natural substrates is the substantial insolubility of such substrates in water. The conversion of substrates, natural
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Morphology Controlled Synthesis of Composition Related Plasmonic CuCdS Alloy Nanocrystals Front. Chem. (IF 3.693) Pub Date : 2020-12-07 Yan Gao; Lei Wang; Guimin Tian; Shuaipu Zang; Hongzhe Wang; Jinzhong Niu; Lin Song Li
Cu-based ternary alloy nanocrystals have emerged for extensive applications in solar cells, light-emitting devices (LEDs), and photoelectric detectors because of their low-toxicity, tunable band gaps, and large absorption coefficients. It is still an enormous challenge that regulating optical and electrical properties through changing their compositions and shapes in alloy nanocrystals. Herein, we
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A Review of the Antimalarial, Antitrypanosomal, and Antileishmanial Activities of Natural Compounds Isolated From Nigerian Flora Front. Chem. (IF 3.693) Pub Date : 2020-12-03 Marzuq A. Ungogo; Godwin U. Ebiloma; Nahandoo Ichoron; John O. Igoli; Harry P. de Koning; Emmanuel O. Balogun
The West African country Nigeria features highly diverse vegetation and climatic conditions that range from rain forest bordering the Atlantic Ocean in the South to the Desert (Sahara) at the Northern extreme. Based on data from the World Conservation Monitoring Center of the United Nations Environmental Protection, Nigeria, with ~5,000 documented vascular plants, ranks amongst the top 50 countries
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Use of Ionic Liquids in Protein and DNA Chemistry Front. Chem. (IF 3.693) Pub Date : 2020-12-01 Shashi Kant Shukla; Jyri-Pekka Mikkola
Ionic liquids (ILs) have been receiving much attention as solvents in various areas of biochemistry because of their various beneficial properties over the volatile solvents and ILs availability in myriad variants (perhaps as many as 108) owing to the possibility of paring one cation with several anions and vice-versa as well as formulations as zwitterions. Their potential as solvents lies in their
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Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2 Front. Chem. (IF 3.693) Pub Date : 2020-11-13 Renata Abel; María Paredes Ramos; Qiaofeng Chen; Horacio Pérez-Sánchez; Flaminia Coluzzi; Monica Rocco; Paolo Marchetti; Cameron Mura; Maurizio Simmaco; Philip E. Bourne; Robert Preissner; Priyanka Banerjee
The rapidly developing pandemic, known as coronavirus disease 2019 (COVID-19) and caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has recently spread across 213 countries and territories. This pandemic is a dire public health threat—particularly for those suffering from hypertension, cardiovascular diseases, pulmonary diseases, or diabetes; without approved treatments, it
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Interleukin-1 Receptor Modulation Using β-Substituted α-Amino-γ-Lactam Peptides From Solid-Phase Synthesis and Diversification Front. Chem. (IF 3.693) Pub Date : 2020-11-20 Azade Geranurimi; Colin W. H. Cheng; Christiane Quiniou; France Côté; Xin Hou; Isabelle Lahaie; Amarilys Boudreault; Sylvain Chemtob; William D. Lubell
As a key cytokine mediator of inflammation, interleukin-1β (IL-1β) binds to the IL-1 receptor (IL-1R) and activates various downstream signaling mediators, including NF-κB, which is required for immune vigilance and cellular protection. Toward the development of IL-1-targeting therapeutics which exhibit functional selectivity, the all-D-amino acid peptide 1 (101.10, H-D-Arg-D-Tyr-D-Thr-D-Val-D-Glu-D-Leu-D-Ala-NH2)
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The Role of Norrish Type-I Chemistry in Photoactive Drugs: An ab initio Study of a Cyclopropenone-Enediyne Drug Precursor Front. Chem. (IF 3.693) Pub Date : 2020-11-25 Spencer J. Léger; Barbara Marchetti; Michael N. R. Ashfold; Tolga N. V. Karsili
We present a contemporary mechanistic description of the light-driven conversion of cyclopropenone containing enediyne (CPE) precusors to ring-opened species amenable to further Bergman cyclization and formation of stable biradical species that have been proposed for use in light-induced cancer treatment. The transformation is rationalized in terms of (purely singlet state) Norrish type-I chemistry
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What Is the Assembly Pathway of a Conjugated Polymer From Solution to Thin Films? Front. Chem. (IF 3.693) Pub Date : 2020-11-24 Zhuang Xu; Kyung Sun Park; Ying Diao
The hierarchical assembly of conjugated polymers has gained much attention due to its critical role in determining optical/electrical/mechanical properties. The hierarchical morphology encompasses molecular-scale intramolecular conformation (torsion angle, chain folds) and intermolecular ordering (π–π stacking), mesoscale domain size, orientation and connectivity, and macroscale alignment and (para)crystallinity
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Recent Progress in Developing Monolithic Perovskite/Si Tandem Solar Cells Front. Chem. (IF 3.693) Pub Date : 2020-10-29 Na Liu; Lina Wang; Fan Xu; Jiafeng Wu; Tinglu Song; Qi Chen
Monolithic perovskite/Silicon tandem solar cells have reached a certified efficiency of 29. 1% in recent years. In this review, we discuss material design for monolithic perovskite/Si tandem solar cells, with the focus on the top-cell development to improve their performance. Firstly, we introduce different types of transparent electrodes with high transmittance and low sheet-resistance used in tandem
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Nanoparticles as Smart Carriers for Enhanced Cancer Immunotherapy Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Neelam Thakur; Saloni Thakur; Sharmistha Chatterjee; Joydeep Das; Parames C. Sil
Cancer immunotherapy has emerged as a promising strategy for the treatment of many forms of cancer by stimulating body's own immune system. This therapy not only eradicates tumor cells by inducing strong anti-tumor immune response but also prevent their recurrence. The clinical cancer immunotherapy faces some insurmountable challenges including high immune-mediated toxicity, lack of effective and targeted
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Inkjet Printing-Based Immobilization Method for a Single-Step and Homogeneous Competitive Immunoassay in Microchannel Arrays Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Yuko Kawai; Akihiro Shirai; Masaya Kakuta; Kotaro Idegami; Kenji Sueyoshi; Tatsuro Endo; Hideaki Hisamoto
In this study, we report an inkjet printing-based method for the immobilization of different reactive analytical reagents on a single microchannel for a single-step and homogeneous solution-based competitive immunoassay. The immunoassay microdevice is composed of a poly(dimethylsiloxane) microchannel that is patterned using inkjet printing by two types of reactive reagents as dissolvable spots, namely
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Assessing the Covalent Attachment and Energy Transfer Capabilities of Upconverting Phosphors With Cofactor Containing Bioactive Enzymes Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Letitia Burgess; Hannah Wilson; Alex R. Jones; Sam Hay; Louise S. Natrajan
Upconverting phosphors (UCPs) convert multiple low energy photons into higher energy emission via the process of photon upconversion and offer an attractive alternative to organic fluorophores for use as luminescent probes. Examples of biosensors utilizing the apparent energy transfer of UCPs and nanophosphors (UCNPs) with biomolecules have started to appear in the literature but very few exploit the
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Trends of Bead Counting-Based Technologies Toward the Detection of Disease-Related Biomarkers Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Wenjiao Fan; Dou Liu; Wei Ren; Chenghui Liu
Nowadays, the biomolecular assay platforms built-up based on bead counting technologies have emerged to be powerful tools for the sensitive and high-throughput detection of disease biomarkers. In this mini-review, we classified the bead counting technologies into statistical counting platforms and digital counting platforms. The design principles, the readout strategies, as well as the pros and cons
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En Route to a Chiral Melanin: The Dynamic “From-Imprinted-to-Template” Supramolecular Role of Porphyrin Hetero-Aggregates During the Oxidative Polymerization of L-DOPA Front. Chem. (IF 3.693) Pub Date : 2020-11-23 Massimiliano Gaeta; Rosalba Randazzo; Valentina Villari; Norberto Micali; Alessandro Pezzella; Roberto Purrello; Marco d'Ischia; Alessandro D'Urso
Chiral porphyrin hetero-aggregates, produced from meso-tetrakis(4-N-methylpyridyl) porphyrin H2T4 and copper(II) meso-tetrakis(4-sulfonatophenyl)porphyrin CuTPPS by an imprinting effect in the presence of L-3,4-dihydroxyphenylalanine (L-DOPA), are shown herein to serve as templates for the generation of chiral structures during the oxidative conversion of the amino acid to melanin. This remarkable
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Indirect Quantification of Glyphosate by SERS Using an Incubation Process With Hemin as the Reporter Molecule: A Contribution to Signal Amplification Mechanism Front. Chem. (IF 3.693) Pub Date : 2020-11-30 Karen A. López-Castaños; Luis A. Ortiz-Frade; Erika Méndez; Enrique Quiroga-González; Miguel A. González-Fuentes; Alia Méndez-Albores
The indirect determination of the most used herbicide worldwide, glyphosate, was achieved by the SERS technique using hemin chloride as the reporter molecule. An incubation process between hemin and glyphosate solutions was required to obtain a reproducible Raman signal on SERS substrates consisting of silicon decorated with Ag nanoparticles (Si-AgNPs). At 780 nm of excitation wavelength, SERS spectra
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Lignocellulosic Biomass for the Synthesis of Nanocellulose and Its Eco-Friendly Advanced Applications Front. Chem. (IF 3.693) Pub Date : 2020-11-26 Guddu Kumar Gupta; Pratyoosh Shukla
Nanocellulose is a unique and natural compound extracted from native cellulose using different extraction techniques. Nanocellulose is currently attracting attention due to its excellent properties such as special surface chemistry, exceptional physical and chemical strength, and rich hydroxyl groups for modification. In addition, its significant biological properties, like biodegradability, biocompatibility
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Necator americanus Ancylostoma Secreted Protein-2 (Na-ASP-2) Binds an Ascaroside (ascr#3) in Its Fatty Acid Binding Site Front. Chem. (IF 3.693) Pub Date : 2020-11-25 Ola El Atab; Rabih Darwiche; Nathanyal J. Truax; Roger Schneiter; Kenneth G. Hull; Daniel Romo; Oluwatoyin A. Asojo
During their infective stages, hookworms release excretory-secretory (E-S) products, small molecules, and proteins to help evade and suppress the host's immune system. Small molecules found in E-S products of mammalian hookworms include nematode derived metabolites like ascarosides, which are composed of the sugar ascarylose linked to a fatty acid side chain. The most abundant proteins found in hookworm
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