521,085 results match your criteria Molecules [Journal]


Improved ELISA for tumor marker detection using electro-readout-mode based on label triggered degradation of methylene blue.

Biosens Bioelectron 2018 Dec 7;126:800-805. Epub 2018 Dec 7.

Department of Chemistry, Capital Normal University, Beijing 100048, China. Electronic address:

Enzyme-linked immunosorbent assay (ELISA), a gold-standard method for protein detection, has been widely utilized in disease diagnosis. Nevertheless, the method is constrained by its dependence on a colorimetric readout that, due to its relatively low sensitivity, prevents its use in tumor marker detection. Here we demonstrate an ELISA that incorporates an electro-readout mode in place of a colorimetric readout to achieve ultrasensitive and convenient tumor marker detection. Read More

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December 2018
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Interleukin-7 promotes lung-resident CD14 monocytes activity in patients with lung squamous carcinoma.

Int Immunopharmacol 2018 Dec 14;67:202-210. Epub 2018 Dec 14.

Department of Radiation Oncology, The First Affiliated Hospital of Xi'an Jiaotong University, Xi'an, Shaanxi Province 710061, China. Electronic address:

Interleukin (IL)-7 enhances cytokines secretion by CD14 monocytes, and induces recruitment of monocytes to endothelium. As an important regulator to different types of immune cells, the role of IL-7 in modulation of CD14 monocytes is still not fully elucidated. Thus, the aim of current study was to investigate the immunoregulatory activity of IL-7 to peripheral and lung-resident CD14 monocytes in lung squamous carcinoma patients. Read More

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December 2018

Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations.

Comput Biol Chem 2018 Dec 7;78:190-204. Epub 2018 Dec 7.

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China. Electronic address:

Background: Phosphoinositide-3-kinase Delta (PI3Kδ) plays a key role in B-cell signal transduction and inhibition of PI3Kδ is confirmed to have clinical benefit in certain types of activation of B-cell malignancies. Virtual screening techniques have been used to discover new molecules for developing novel PI3Kδ inhibitors with little side effects.

Method: Computer aided drug design method were used to rapidly screen optimal PI3Kδ inhibitors from the Asinex database. Read More

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December 2018

Aggregation of chlorophyll a induced in self-assembled membranes composed of DMPC and DHPC.

Colloids Surf B Biointerfaces 2018 Dec 5;175:403-408. Epub 2018 Dec 5.

Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama-cho, Toyonaka, Osaka 560-8531, Japan. Electronic address:

The J-aggregate of chlorophyll a (Chla) functions as a light-harvesting antenna in natural systems. In this study, we employed the phospholipid membranes composed of longer-chain 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and shorter-chain 1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC), as a platform to induce Chla aggregates. The DMPC/DHPC assembly at the mixing ratio (q) = 1. Read More

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December 2018

Dissolvable microneedle patch containing doxorubicin and docetaxel is effective in 4T1 xenografted breast cancer mouse model.

Int J Pharm 2018 Dec 14. Epub 2018 Dec 14.

Department of Pharmacy, Birla Institute of Technology and Science (BITS) Pilani, Hyderabad Campus, Hyderabad 500078, Telangana, India. Electronic address:

Microneedle-devices provide a promising alternative to syringe-injection-based administration of chemotherapeutics. Dissolvable polymeric microneedles provide possibility of carrying greater payload and dual drugs. Here, we report development of polyvinyl pyrrolidone and polyvinyl alcohol composite dissolvable polymeric microneedle system for co-delivery of doxorubicin HCl and docetaxel. Read More

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December 2018
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Single-molecule 3D imaging of human plasma intermediate-density lipoproteins reveals a polyhedral structure.

Biochim Biophys Acta Mol Cell Biol Lipids 2018 Dec 14. Epub 2018 Dec 14.

The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. Electronic address:

Intermediate-density lipoproteins (IDLs), the remnants of very-low-density lipoproteins via lipolysis, are rich in cholesteryl ester and are correlated with cardiovascular disease. Despite pharmacological interests in IDL, the three-dimensional (3D) structure of IDLs is still undetermined due to their variation in size, compositions, and dynamic structure. To explore the 3D structure of IDL, we reconstructed 3D density maps from each individual IDL particles using cryo-electron microscopy (cryo-EM) and individual-particle electron tomography (IPET, without averaging from different molecules). Read More

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December 2018

Amino acid-sesquiterpene lactone conjugates from the aerial parts of Centaurea pungens and evaluation of their antimicrobial activity.

Fitoterapia 2018 Dec 14. Epub 2018 Dec 14.

Università degli Studi di Salerno, Dipartimento di Farmacia, Via Giovanni Paolo II, 132, 84084 Fisciano (SA), Italy. Electronic address:

Two new amino acid-sesquiterpene lactone conjugates, named centaureolide A (1) and centaureolide B (2) along with a germacrane derivative (3), five flavonoids (4-8) and one quinic acid derivative (9) have been isolated from the aerial parts of Centaurea pungens (Asteraceae). Their structures were established by a combination of one- and two-dimensional NMR techniques, and mass spectrometry. The never reported sesquiterpene lactones have been determined as germacrane derivatives (1 and 2) characterized by the unusual occurrence of a proline moiety. Read More

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December 2018

Exploiting endogenous opioids: lessons learned from endomorphin 2 in the female rat.

Peptides 2018 Dec 14. Epub 2018 Dec 14.

Department of Neuroscience, School of Medicine, University of Minnesota, Minneapolis, Minnesota 55455, USA.

Effective management of chronic pain is demanded by ethical as well as medical considerations. Although opioid analgesics remain among the most effective pharmacotherapies for ameliorating many types of pain, their use is clouded by concerns regarding their addictive properties, underscored by the current epidemic of prescription opioid abuse and attendant deaths. Medicinal harnessing of endogenous opioid antinociception could provide a strategy for continuing to take advantage of the powerful antinociceptive properties of opioids while avoiding their abuse potential. Read More

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December 2018

Molecular Tunability of Magnetic Exchange Bias and Asymmetrical Magnetotransport in Metalloporphyrin/Co Hybrid Bilayers.

ACS Nano 2018 Dec 17. Epub 2018 Dec 17.

Molecular spins as individual are promising quantum states for emerging computation technologies. The "on surface" configuration of molecules in proximity to a magnetic film allows control over the orientations of molecular spins and coupling between them. The stacking of planar molecular spins could favor antiferromagnetic interlayer couplings and lead to pinning of the magnetic underlayer via the exchange bias, which is extensively utilized in ultrafast and high-density spintronics. Read More

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December 2018

Short Total Synthesis of Δ12-Prostaglandin J2 and Related Prostaglandins. Design, Synthesis and Biological Evaluation of Macrocyclic Δ12-Prostaglandin J2 Analogues.

J Org Chem 2018 Dec 17. Epub 2018 Dec 17.

Comprised of a large collection of structurally diverse molecules, the prostaglandins exhibit a wide range of biological properties. Among them are Δ12-prostaglandin J2 (Δ12-PGJ2) and Δ12-prostaglandin J3 (Δ12-PGJ3), whose unusual structural motifs and potent cytotoxicities present unique opportunities for chemical and biological investigations. Herein we report a short olefin-metathesis based total synthesis of Δ12-PGJ2 and its application to the construction of a series of designed analogues possessing monomeric, dimeric, trimeric and tetrameric macrocyclic lactones consisting of units of this prostaglandin. Read More

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December 2018

Spatial presentation of cholesterol units on a DNA cube as a determinant of membrane protein-mimicking functions.

J Am Chem Soc 2018 Dec 17. Epub 2018 Dec 17.

Cells use membrane proteins as gatekeepers to transport ions and molecules, catalyze reactions, relay signals, and interact with other cells. DNA nanostructures with lipidic anchors are promising as membrane protein mimics because of their high tuneability. However, the design features specifying DNA nanostructure's functions in lipid membranes are yet to be fully understood. Read More

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December 2018

Association of HLA class I type with prevalence and outcome of patients with acute myeloid leukemia and mutated nucleophosmin.

PLoS One 2018 17;13(12):e0204290. Epub 2018 Dec 17.

Department of Internal Medicine-Hematology and Oncology, Masaryk University and University Hospital Brno, Brno, Czech Republic.

Acute myeloid leukemia with mutated nucleophosmin (NPMc+ AML) forms a distinct AML subgroup with better prognosis which can potentially be associated with immune response against the mutated nucleophosmin (NPM). As the T-cell-mediated immunity involves antigen presentation on HLA class I molecules, we hypothesized that individuals with suitable HLA type could be less prone to develop NPMc+ AML. We compared HLA class I distribution in NPMc+ AML patient cohort (398 patients from 5 centers) with the HLA allele frequencies of the healthy population and found HLA-A*02, B*07, B*40 and C*07 underrepresented in the NPMc+ AML group. Read More

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December 2018
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What's wrong with neutrophils in lupus?

Clin Exp Rheumatol 2018 Nov 19. Epub 2018 Nov 19.

Department of Internal Medicine, National Taiwan University Hospital and National Taiwan University College of Medicine, Taipei, Taiwan.

Polymorphonuclear neutrophils (PMNs) act by promoting phagocytosis, and are regarded as the first line of defense against pathogen invasion. However, recent investigations have revealed that they have many previously unknown functions. These functions include mitogen-induced cell-mediated cytotoxicity, production of cytokines/chemokines/growth factors, and release of neutrophil extracellular traps (NETs) and ectosomes/exosomes. Read More

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November 2018

The effect of biologic agents on bone homeostasis in chronic inflammatory rheumatic diseases.

Clin Exp Rheumatol 2018 Nov 19. Epub 2018 Nov 19.

Rheumatology Unit, Department of Clinical and Experimental Medicine, University of Pisa, Italy.

Osteoporosis (OP) and increased fracture risk are widely observed comorbidities in chronic inflammatory rheumatic diseases (CIRDs). Improved knowledge of the immune/inflammatory pathways, which characterise the pathophysiology of rheumatoid arthritis (RA) and seronegative spondyloarthropathies (SpA), such as ankylosing spondylitis (AS) and psoriatic arthritis (PsA), have provided the link between inflammation and bone loss, via a complex network of bone cells, T and B cells, pro-inflammatory cytokines such as TNF-α, IL1, IL6, IL17, IL23, costimulator molecules, signalling pathways including both RANKL/RANK/OPG and Wnt signallings. The complex osteoimmunologic network in CIRDs suggested that the powerful anti-inflammatory activity of biologic drugs, beyond the control of the disease, was likely to reduce OP and fracture risk. Read More

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November 2018

New insights into the pathophysiology of IgG4-related disease and markers of disease activity.

Expert Rev Clin Immunol 2018 Dec 17. Epub 2018 Dec 17.

a Division of Rheumatology, Department of Internal Medicine , Kanazawa University Graduate School of Medicine , Kanazawa , Japan.

Introduction: Recently, IgG4-related disease (IgG4-RD) has become a well-recognized clinical entity, although its causes are still not well understood. The pathophysiology of IgG4-RD has been reported from a variety of aspects. Areas covered: In this review, we outline a number of recent advances in our understanding of the pathogenesis of IgG4-RD, divided according to acquired immunology and innate immunology and other topics. Read More

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December 2018

Dynamic Kinetic Resolution of α-Purine Substituted Alkanoic Acids: Access to Chiral Acyclic Purine Nucleosides.

Org Lett 2018 Dec 17. Epub 2018 Dec 17.

Henan Key Laboratory of Organic Functional Molecules and Drug Innovation, School of Chemistry and Chemical Engineering , Henan Normal University , Xinxiang , Henan 453007 , China.

An efficient route to construct chiral acyclic purine nucleoside analogues via dynamic kinetic resolution of α-purine substituted alkanoic acids is reported. Using ( S)-BTM as the catalyst, diverse chiral acyclic purine nucleoside analogues were obtained in moderate to good yields (up to 93%) and high enantioselectivities (up to 98% ee). Chiral acyclic purine nucleosides could be obtained from the esterified products via reduction reaction, which could then be transferred into Tenofovir analogues. Read More

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December 2018

Solvation Free Energy Calculations with Quantum Mechanics / Molecular Mechanics and Machine Learning Models.

J Phys Chem B 2018 Dec 17. Epub 2018 Dec 17.

For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simulations. Despite its success on reaction free energy calculations, how to identify new configurations on insufficiently sampled regions during MD and how to update the current ML models with the growing database on-the-fly are both very important but still challenging. In this letter, we apply the QM/MM ML method to solvation free energy calculations and address these two challenges. Read More

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December 2018

Surface Dynamics and Ligand-Core Interactions of Quantum Sized Photoluminescent Gold Nanoclusters.

J Am Chem Soc 2018 Dec 17. Epub 2018 Dec 17.

Department of Materials and Department of Bioengineering, Institute of Biomedical Engineering , Imperial College London , Exhibition Road , London SW7 2AZ , United Kingdom.

Quantum-sized metallic clusters protected by biological ligands represent a new class of luminescent materials; yet the understanding of structural information and photoluminescence origin of these ultrasmall clusters remains a challenge. Herein we systematically study the surface ligand dynamics and ligand-metal core interactions of peptide-protected gold nanoclusters (AuNCs) with combined experimental characterizations and theoretical molecular simulations. We show that the peptide sequence plays an important role in determining the surface peptide structuring, interfacial water dynamics and ligand-Au core interaction, which can be tailored by controlling peptide acetylation, constituent amino acid electron donating/withdrawing capacity, aromaticity/hydrophobicity and by adjusting environmental pH. Read More

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December 2018

Enhanced chlorine and bromine atom activation by hydrolysis of halogen nitrates from marine aerosols at polluted coastal areas.

Environ Sci Technol 2018 Dec 17. Epub 2018 Dec 17.

Detailed multiphase chemistry box model studies are carried out, investigating halogen radical activation at polluted coastal areas. Simulations are performed for a non-permanent cloud and a cloud-free scenario and reveal that ClNO photolysis as well as ICl photolysis is crucial for gas-phase Cl atom activation. In the cloud scenario, the integrated ClNO and ICl photolysis rates are 3. Read More

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December 2018

Energy Flux Manipulation in Upconversion Nanosystems.

Acc Chem Res 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemistry, Faculty of Science , National University of Singapore , Singapore 117543.

Lanthanide-doped upconversion nanoparticles (UCNPs) exhibit unique optical characteristics, including a large anti-Stokes shift, a long luminescence lifetime, sharp emission bands, and high photostability. These virtues make UCNPs highly useful in many emerging applications such as biolabeling, security, multicolor displays, and optogenetics. Despite the enticing prospects of UCNPs, their practical utility is greatly hindered by the low efficiency of the conversion from near-infrared (NIR) excitation to visible emission. Read More

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December 2018

A Computational Simulation of Cyclic Stretch of an Individual Stem Cell Using a Nonlinear Model.

J Tissue Eng Regen Med 2018 Dec 17. Epub 2018 Dec 17.

Division of Biomedical Engineering, Department of Life Science Engineering, Faculty of New Sciences and Technologies, University of Tehran, Tehran, Iran.

Many experiments have shown that mechanical stimuli like cyclic strains might be helpful in stem cell differentiation. To maximize such differentiations efficiency, it is imperative to detect the cellular mechanical responses to these stimuli. The purpose of this research was to show that a newly presented hyper-viscoelastic model could correctly predict the level of stresses required to obtain a different response from a single mesenchymal stem cell cultured in a fibrin hydrogel block under a 10 percent cyclic strain at a frequency of 1 Hertz, employing finite element method. Read More

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December 2018
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Using OmicsNet for Network Integration and 3D Visualization.

Curr Protoc Bioinformatics 2018 Dec 17:e69. Epub 2018 Dec 17.

Institute of Parasitology, McGill University, Sainte Anne de Bellevue, Quebec, Canada.

OmicsNet is a novel web-based tool for creating and visualizing complex biological networks in 3D space. By coupling a comprehensive knowledgebase with the powerful WebGL technology, OmicsNet allows researchers to intuitively explore molecular interactions and regulatory relationships among genes, transcription factors, microRNAs, and metabolites. OmicsNet fills an important gap by facilitating multi-omics integration and systems biology. Read More

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December 2018
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Catalytic Asymmetric Epoxidation of Aldehydes with Two Different Borate Catalysts of VANOL.

Angew Chem Int Ed Engl 2018 Dec 17. Epub 2018 Dec 17.

Michigan State Univesity, Department of Chemistry, Shaw Drive, 320 Chemistry Building, 48824, East Lansing, UNITED STATES.

A highly diastereoselective and enantioselective method for the epoxidation of aldehydes with α-diazoacetamides has been developed with two different borate ester catalysts of VANOL. Both catalytic systems are general for aromatic, aliphatic and acetylenic aldehydes giving high yields and inductions for nearly all cases. One borate ester catalyst has two molecules of VANOL and the other only one VANOL. Read More

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December 2018

Fabrication of plumbagin on silver nanoframework for tunable redox modulation: Implications for therapeutic angiogenesis.

J Cell Physiol 2018 Dec 17. Epub 2018 Dec 17.

Biological Materials Laboratory, CSIR-Central Leather Research Institute, Chennai, India.

The redox state of the endothelial cells plays a key role in the regulation of the angiogenic process. The modulation of the redox state of endothelial cells (ECs) could be a viable target to alter angiogenic response. In the present work, we synthesized a redox modulator by caging 5-hydroxy 2-methyl 1, 4-napthoquinone (Plumbagin) on silver nano framework (PCSN) for tunable reactive oxygen species (ROS) inductive property and tested its role in ECs during angiogenic response in physiological and stimulated conditions. Read More

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December 2018

Correlation of Cell-Surface CD8 Levels with Function, Phenotype and Transcriptome of Naive CD8 T Cells.

Immunology 2018 Dec 17. Epub 2018 Dec 17.

National Institute of Immunology, New Delhi, India.

We have previously demonstrated co-receptor level-associated functional heterogeneity in apparently homogenous naive peripheral CD4 T cells, dependent on MHC-mediated tonic signals. Since maturation pathways can differ between naive CD4 and naive CD8 cells, we tested whether the latter showed similar co-receptor level-associated functional heterogeneity. We report that, when either polyclonal and TCR-transgenic monoclonal peripheral naive CD8 T cells from young mice were separated into CD8hi and CD8lo subsets, CD8lo cells responded poorly, but CD8hi and CD8lo subsets of CD8 single-positive (SP) thymocytes responded similarly. Read More

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December 2018
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Increased expression of lncRNA FTH1P3 promotes oral squamous cell carcinoma cells migration and invasion by enhancing PI3K/Akt/GSK3b/ Wnt/β-catenin signaling.

Authors:
M Liu X Gao C-L Liu

Eur Rev Med Pharmacol Sci 2018 Dec;22(23):8306-8314

Department of Oral Medicine, Qilu Hospital, Institute of Stomatology, Shandong University, Jinan, Shandong, China.

Objective: Growing evidence indicated that long noncoding RNAs (lncRNAs) played important roles in tumor initiation and progression. In this study, we aimed to investigate the expression pattern, clinical significance, and biological function of lncRNA ferritin heavy chain 1 pseudogene 3 (FTH1P3) in oral squamous cell carcinoma (OSCC).

Patients And Methods: We evaluated the expression levels of FTH1P3 in OSCC tissues, adjacent normal tissues and cells with quantitative Real-time polymerase chain reaction. Read More

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December 2018

High-glucose promotes proliferation of human bladder cancer T24 cells by activating Wnt/β-catenin signaling pathway.

Eur Rev Med Pharmacol Sci 2018 Dec;22(23):8151-8160

Department of Urology, Affiliated Hospital of Guilin Medical University, Guilin, China.

Objective: Bladder cancer is the most prevalent genitourinary malignant disorder worldwide. We aimed to observe effects of high-glucose on bladder cancer proliferation and explore the associated mechanisms.

Materials And Methods: Human bladder cancer cell line, T24, was divided into Blank, Control (Ctrl), 10 mmol/l, 20 mmol/l and 30 mmol/l group. Read More

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December 2018

NLRP12 promotes host resistance against Pseudomonas aeruginosa keratitis inflammatory responses through the negative regulation of NF-κB signaling.

Eur Rev Med Pharmacol Sci 2018 Dec;22(23):8063-8075

Department of Laboratory, Longhua District Central Hospital, Longhua District, Shenzhen, China.

Objective: To investigate the role of NLRP12 in regulating Pseudomonas aeruginosa (P. aeruginosa) keratitis.

Materials And Methods: Real-Time-PCR and Western blot were performed to measure the NLRP12 level in corneas and bone marrow-derived macrophages (BMDMs) of C57BL/6 (B6) mice. Read More

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December 2018

Genome-wide interrogation of extracellular vesicle biology using barcoded miRNAs.

Elife 2018 Dec 17;7. Epub 2018 Dec 17.

Department of Biochemistry, Stanford University School of Medicine, Stanford, United States.

Extracellular vesicles mediate transfer of biologically active molecules between neighboring or distant cells, and these vesicles may play important roles in normal physiology and the pathogenesis of multiple disease states including cancer. However, the underlying molecular mechanisms of their biogenesis and release remain unknown. We designed artificially barcoded, exosomal microRNAs (bEXOmiRs) to monitor extracellular vesicle release quantitatively using deep sequencing. Read More

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December 2018

CD73 as a potential opportunity for cancer immunotherapy.

Expert Opin Ther Targets 2018 Dec 17. Epub 2018 Dec 17.

i Drug Applied Research Center , Tabriz University of Medical Sciences , Tabriz , Iran .

Introduction: Cancer cells apply various mechanisms to induce and enhance immune escape. The complex network of immune-response modulating factors in the tumor microenvironment is a reason for the difficulties encountered when attempting to treat many cancers. Adenosine is a potent immune-modulating factor that can be generated through the degradation of ATP by cooperative action of NTPDase1 (CD39) and ecto-5'-nucleotidase (CD73) molecules. Read More

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December 2018

Pd-Catalyzed Asymmetric Allylic Cycloaddition of Vinyloxetanes with Formaldehyde.

Org Lett 2018 Dec 17. Epub 2018 Dec 17.

School of Chemistry and Chemical Engineering, and Shanghai Key Laboratory of Electrical Insulation and Thermal Aging , Shanghai Jiao Tong University , 800 Dongchuan Road , Shanghai 200240 , People's Republic of China.

An efficient method for the enantioselective construction of tertiary 1,3-diols via Pd-catalyzed asymmetric allylic cycloaddition of vinyloxetanes with an abundant feedstock, formaldehyde, is developed. Using the palladium complex generated in situ from Pd(dba)·CHCl and phosphoramidite L3 as a catalyst under mild conditions, the process allows one to convert racemic 2-substituted 2-vinyloxetanes (1) to the corresponding 1,3-dioxanes (2) as methylene acetal protected tertiary 1,3-diols in high yields with good to excellent enantioselectivities. Read More

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December 2018
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Green hydrogen separation from nitrogen by mixed matrix membranes consisting of nanosized sodalite crystals.

ChemSusChem 2018 Dec 17. Epub 2018 Dec 17.

State Key Laboratory of Heavy Oil Processing, Key Laboratory of Catalysis, China National Petroleum Corp. (CNPC) China University of Petroleum (East China), Qingdao 266555, People's Republic of China, CHINA.

Nanosized sodalite crystals (Nano-SOD) are used as active filler to prepare mixed matrix membranes (MMMs) for promoting the H2/N2 gas separation performance. The Nano-SOD with extremely small crystallites (40-50 nm) are synthesized from a colloidal suspension free of organic structural directing agent, and uniformly dispersed in the Polyetherimide (PEI) matrix. The Nano-SOD filler with a proper aperture size (2. Read More

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December 2018

A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe.

Chemphyschem 2018 Dec 17. Epub 2018 Dec 17.

Institute for Metals Superplasticity Problems, Russian Academy of Sciences, RUSSIAN FEDERATION.

Arsenene, a new group V two-dimensional (2D) material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally functionalized by chemical reactions with various molecules. This work provides a systematic study on the interactions of arsenene with the small molecules, including H2, NH3, O2, H2O, NO, and NO2. It is predicted that O2, H2O, NO, and NO2 are strong acceptors, while NH3 serves as a donor. Read More

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December 2018

[ F] FPyZIDE: a versatile prosthetic reagent for the fluorine-18 radiolabeling of biologics via copper-catalyzed or strain-promoted alkyne-azide cycloadditions.

J Labelled Comp Radiopharm 2018 Dec 17. Epub 2018 Dec 17.

IMIV, Service Hospitalier Frédéric Joliot, CEA, Inserm, Université Paris Sud, CNRS, Université Paris-Saclay, Orsay, France.

Methods for the radiolabeling of biologics with fluorine-18 have been of interest for several decades. A common approach consists in the preparation of a prosthetic reagent, a small molecule bearing a fluorine-18 that is conjugated with the macromolecule to an appropriate function. Click chemistry, and more particularly cycloadditions, are an interesting approach to radiolabel molecules thanks to mild reaction conditions, high yields, low by-products formation and strong orthogonality. Read More

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December 2018

Algae metabolites: from in vitro growth inhibitory effects to promising anticancer activity.

Nat Prod Rep 2018 Dec 17. Epub 2018 Dec 17.

Retired Chief, Natural Products Branch, NCI/NIH, NIH Special Volunteer, Wayne, Pennsylvania 19087, USA.

Covering: 1957 to 2017Algae constitute a heterogeneous group of eukaryotic photosynthetic organisms, mainly found in the marine environment. Algae produce numerous metabolites that help them cope with the harsh conditions of the marine environment. Because of their structural diversity and uniqueness, these molecules have recently gained a lot of interest for the identification of medicinally useful agents, including those with potential anticancer activities. Read More

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December 2018

Exposing catalytic versatility of GTPases: taking reaction detours in mutants of hGBP1 enzyme without additional energetic cost.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.

The catalytic power of enzymes is usually ascribed to a few catalytically competent residues as revealed by site-directed mutagenesis studies in conjunction with biochemical, thermodynamic and structural analyses. Surprisingly, the mutations of such pivotal residues in a GTPase that can hydrolyse GTP even to GMP, namely hGBP1, have been reported to result only in marginal changes of the catalytic rate compared to the wild type. Our large-scale ab initio quantum-mechanical/molecular-mechanical (QM/MM) metadynamics simulations disclose that the replacement of catalytically competent residues by the inert amino acid alanine, S73A and E99A, opens a plethora of molecularly different reaction pathways featuring very similar energy barriers and thus rates. Read More

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December 2018

Facile synthesis of chiral [2,3]-fused hydrobenzofuran via asymmetric Cu(i)-catalyzed dearomative 1,3-dipolar cycloaddition.

Chem Commun (Camb) 2018 Dec 17. Epub 2018 Dec 17.

School of Environment, Henan Normal University, Xinxiang, Henan province 453007, P. R. China. and Henan Key Laboratory of Organic Functional Molecules and Drug Innovation, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan Province 453007, P. R. China.

Intermolecular asymmetric dearomative 1,3-dipolar cycloaddition of 2-nitrobenzofurans with azomethine ylides was enabled by using a chiral Cu(i)/(S,Sp)-iPr-Phosferrox catalyst. As a result, a series of highly stereoselective chiral [2,3]-fused hydrobenzofurans possessing four contiguous stereogenic centers were obtained with good to high yields, diastereoselectivities and enantioselectivities. The reaction has broad substrate scope tolerating various functional groups. Read More

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December 2018

Logical stimuli-triggered delivery of small molecules from hydrogel biomaterials.

Biomater Sci 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemical Engineering, University of Washington, 3781 Okanogan Lane NE, Seattle, WA 98195, USA. and Department of Bioengineering, University of Washington, 3720 15th Ave NE, Seattle, WA 98105, USA and Institute of Stem Cell & Regenerative Medicine, University of Washington, 850 Republican St., Seattle, WA 98109, USA and Molecular Engineering & Sciences Institute, University of Washington, 3946 W Stevens Way NE, Seattle, WA 98105, USA.

Stimuli-responsive biomaterials are useful platforms for environmentally triggered drug delivery. By varying the molecular architecture of orthogonal stimuli-labile linkages between small molecules and non-degradable materials, we demonstrate the Boolean logic-based release of model therapeutics from gels. Programmable responses are demonstrated for materials sensitive to input combinations involving enzymes, chemical reductants, and light via YES, OR, and AND logic gates. Read More

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December 2018

Recent review on subclass B1 metallo-β-lactamases inhibitors: Sword for Antimicrobial Resistance.

Curr Drug Targets 2018 Dec 16. Epub 2018 Dec 16.

Shivalik college of Pharmacy. India.

An emerging crisis of antibiotic resistance for microbial pathogens is alarming all the nations posing a global threat to human health. The production of metallo-β-lactamase enzyme is the most powerful strategy of bacteria to produce resistance. An efficient way to combat this global health threat is the development of broad/non-specific type of metallo-β-lactamase inhibitors, which can inhibit the different isoforms of the enzyme. Read More

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December 2018

Recent Advances in the Understanding of the Reaction Chemistries of the Heme Catabolizing Enzymes HO and BVR Based on High Resolution Protein Structures.

Curr Med Chem 2018 Dec 17. Epub 2018 Dec 17.

Department of Biological Sciences, Graduate School of Science, Osaka University, Toyonaka. Japan.

In mammals, catabolism of the heme group is indispensable for life. Heme is first cleaved by the enzyme heme oxygenase (HO) to the linear tetrapyrrole biliverdin IXα (BV), and BV is then converted to bilirubin by biliverdin reductase (BVR). HO utilizes three oxygen molecules (O2) and seven electrons supplied by NADPH-cytochrome P450 oxidoreductase (CPR) to open the heme ring and BVR reduces BV through the use of NAD(P)H. Read More

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December 2018

Targeted treatment of anaerobic cancer. Patent evaluation of US2016279084 and US2017056350.

Expert Opin Ther Pat 2018 Dec 17:1-6. Epub 2018 Dec 17.

a Istituto di Biostrutture e Bioimmagini-CNR , Naples , Italy.

Introduction: Based on the initial studies of J. Folkman in 1970s, which led to the proposal of the antiangiogenic therapy, many drugs targeting VEGF or its receptors have been developed with some of them approved for cancer treatment. However, these molecules so far have shown only a limited effect on survival benefits in patients. Read More

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December 2018

Discovery of CDK4 inhibitors by convolutional neural networks.

Future Med Chem 2018 Dec 17. Epub 2018 Dec 17.

Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing, PR China.

Aim: Descriptors of molecules are important in the discovery of lead compounds. Most of these descriptors are used to represent molecular structures, although structural formulas are the most intuitive representation. Convolutional neural networks (ConvNets) are effective for managing intuitive information. Read More

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December 2018

Atomic force microscopy meets biophysics, bioengineering, chemistry and materials science.

ChemSusChem 2018 Dec 16. Epub 2018 Dec 16.

BOKU - University of Natural Resources and Life Sciences, Laboratory of Biophysics Department of Nanobiotechnology, Muthgasse 11, 1190, Wien, AUSTRIA.

This mini review briefly reports on the use of atomic force microscopy (AFM) in the characterization of molecules and (bioengineered) materials related to chemistry, materials science, chemical engineering, and environmental science and biotechnology. Firstly, the operation basics of standard AFM, kelvin probe force microscopy and electrochemistry-AFM, as well as tip-enhanced Raman microscopy are described. Secondly, several applications of the former techniques about single molecules, polymers, biological membranes, films, cells, hydrogels, catalytic processes and semiconductors are provided and discussed. Read More

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December 2018

Spatiotemporal Control Strategies for Bone Formation through Tissue Engineering and Regenerative Medicine Approaches.

Adv Healthc Mater 2018 Dec 17:e1801044. Epub 2018 Dec 17.

Department of Biomedical Engineering, Rutgers University, 599 Taylor Road, Piscataway, NJ, 08854, USA.

Global increases in life expectancy drive increasing demands for bone regeneration. The gold standard for surgical bone repair is autografting, which enjoys excellent clinical outcomes; however, it possesses significant drawbacks including donor site morbidity and limited availability. Although collagen sponges delivered with bone morphogenetic protein, type 2 (BMP2) are a common alternative or supplement, they do not efficiently retain BMP2, necessitating extremely high doses to elicit bone formation. Read More

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December 2018

New molecular diagnostic trends and biomarkers for Amyotrophic Lateral Sclerosis.

Hum Mutat 2018 Dec 17. Epub 2018 Dec 17.

Department of Pharmacy, School of Health Sciences, University of Patras, Rion GR-265 04, Patras, Greece.

Amyotrophic lateral sclerosis (ALS) is a rare and fatal neurodegenerative disorder. Two forms are recognized, familial (FALS) that accounts for 5-10% of ALS cases, and sporadic (SALS) that accounts for the rest. Early diagnosis of ALS is important since it improves their therapeutic efficacy. Read More

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December 2018

Photoacoustic Imaging: Contrast Agents and Their Biomedical Applications.

Adv Mater 2018 Dec 17:e1805875. Epub 2018 Dec 17.

Laboratory of Molecular Imaging and Nanomedicine (LOMIN), National Institute of Biomedical Imaging and Bioengineering (NIBIB), National Institutes of Health (NIH), Bethesda, MD, 20892, USA.

Photoacoustic (PA) imaging as a fast-developing imaging technique has great potential in biomedical and clinical applications. It is a noninvasive imaging modality that depends on the light-absorption coefficient of the imaged tissue and the injected PA-imaging contrast agents. Furthermore, PA imaging provides superb contrast, super spatial resolution, and high penetrability and sensitivity to tissue functional characteristics by detecting the acoustic wave to construct PA images. Read More

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December 2018

Catabolic changes of rat temporomandibular joint discs induced by unilateral anterior crossbite.

J Oral Rehabil 2018 Dec 16. Epub 2018 Dec 16.

State Key Laboratory of Military Stomatology, National Clinical Research Centre for Oral Disease & Shaanxi International Joint Research Centre for Oral Diseases, Department of Oral Anatomy and Physiology and TMD, School of Stomatology, The Fourth Military Medical University, 145 Changlexi Road, Xi'an, 710032, China.

Background: The temporomandibular joint (TMJ) disc plays a role in joint movement and in load absorbance and distribution. An experimental unilateral anterior crossbite (UAC) prosthesis induces mandibular condylar cartilage degeneration in rats. However, the changes in the articular disc are still unknown. Read More

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December 2018

Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids.

Soft Matter 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemical and Biomedical Engineering, University of South Florida, Tampa, Florida 33612, USA.

The origin of the precipitous dynamic arrest known as the glass transition is a grand open question of soft condensed matter physics. It has long been suspected that this transition is driven by an onset of particle localization and associated emergence of a glassy modulus. However, progress towards an accepted understanding of glass formation has been impeded by an inability to obtain data sufficient in chemical diversity, relaxation timescales, and spatial and temporal resolution to validate or falsify proposed theories for its physics. Read More

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December 2018

Influence of glycerol on the cooling effect of pair hydrophobicity in water: relevance to proteins' stabilization at low temperature.

Phys Chem Chem Phys 2018 Dec 17. Epub 2018 Dec 17.

Department of Chemistry, Indian Institute of Technology Patna, Bihar 801106, India.

Glycerol, as a cosolvent of water, stabilizes proteins under extreme conditions (both at high and low temperatures). However, the mechanism of stabilization of proteins by glycerol at low temperature is still elusive. Because the decrease of hydrophobic interactions at a lower temperature is one of the crucial factors for the cold denaturation, we ask here whether glycerol protects the hydrophobic interactions upon cooling and thereby acts against cold denaturation. Read More

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December 2018

Accelerating water exchange in Gd-DO3A-derivatives by favouring the dissociative mechanism through hydrogen bonding.

Chem Commun (Camb) 2018 Dec 17. Epub 2018 Dec 17.

Dipartimento di Scienze e Innovazione Tecnologica (DiSIT), Università degli Studi del Piemonte Orientale "Amedeo Avogadro", Viale T. Michel 11, I-15121 Alessandria, Italy.

The GdIII-complexes of DO3A-acetophenone and ortho- or para- hydroxyacetophenone ligands have been investigated to assess the effect of the presence of a phenol group on the relaxivity and on the water exchange rate of these potential MRI contrast agents. H-Bonding between the ortho-phenol(ate) groups and the water molecules involved in the dissociative exchange mechanism is shown to speed up the water exchange rate by stabilizing the eight-coordinate transition state. Read More

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December 2018
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