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Intermolecular interaction analyses on SARS-CoV-2 receptor binding domain and human angiotensinconverting enzyme 2 receptorblocking antibody/peptide using fragment molecular orbital calculation | The spike glycoprotein (S-protein) mediates SARS-CoV-2 entry via intermolecular interaction with human angiotensin-converting enzyme 2 (hACE2). The receptor-binding domain (RBD) of the S-protein has been considered critical for this interaction and acts as the target of numerous neutralizing antibodies and antiviral pe... | intermolecular_interaction_analyses_on_sars-cov-2_receptor_binding_domain_and_human_angiotensinconve | 2,453 | 149 | 16.463087 | TOC Graphic<!>Supporting information<!>Notes | <p>Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become an urgent health concern 1,2 . As of January 21, approximately 110 million infections and over 2.4 million deaths were confirmed worldwide 3 . Recently, the vaccines Tozinameran 4,5 and mRNA-1273 dev... | ChemRxiv |
The weakening effect of soluble epoxide hydrolase inhibitor AUDA on febrile response to lipopolysaccharide and turpentine in rat | A still growing body of evidence suggests the importance of epoxyeicosatrienoic acids (EETs) in the regulation of inflammatory response; therefore, drugs that stabilize their levels by targeting the soluble epoxide hydrolase (sEH), an enzyme responsible for their metabolism, are currently under investigation. The effec... | the_weakening_effect_of_soluble_epoxide_hydrolase_inhibitor_auda_on_febrile_response_to_lipopolysacc | 2,893 | 246 | 11.760163 | Introduction<!>Experimental animals<!>Temperature measurements<!>Reagents and injections<!>Anti-TNF-α antibody injection<!>TNF-α assay<!>Statistics<!><!>Dose-dependent effect of AUDA on Tb in rats<!><!>Discussion<!><!>Discussion<!>Conclusion | <p>Fever, also known as pyrexia, is a regulated rise in body temperature (Tb) that is most frequently associated with infection, inflammation, and trauma. Experimental data strongly suggest important role of cytokines, especially interleukin (IL)-1β and IL-6 and tumor necrosis factor-α (TNF-α), as endogenous mediators ... | PubMed Open Access |
Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy † | In this work we present computed high-harmonic generation (HHG) spectra of uracil and thymine molecules, by means of the real-time time-dependent formulation of Gaussian-based configuration interaction with single excitations (RT-TD-CIS). According to the experimental work [Hutchinson et al., Phys. Chem. Chem. Phys. Co... | probing_the_molecular_frame_of_uracil_and_thymine_with_high-harmonic_generation_spectroscopy_† | 4,410 | 195 | 22.615385 | Introduction<!>Theory<!>Computational details<!>Results and Discussion<!>Uracil<!>Thymine<!>Conclusions<!>Conflicts of interest | <p>A growing interest in attosecond atomic and molecular processes is nowadays triggered by the advent of ultrafast laser technology [1][2][3][4][5][6][7][8] . Novel time-resolved spectroscopies are emerging together with the opportunity to study electron dynamics with unprecedented time resolution 9 . Attosecond light... | ChemRxiv |
Leveraging peptide substrate libraries to design inhibitors of bacterial Lon protease | Lon is a widely-conserved housekeeping protease found in all domains of life. Bacterial Lon is involved in the recovery from various types of stress, including tolerance to fluoroquinolone antibiotics, and is linked to pathogenesis in a number of organisms. However, detailed functional studies of Lon have been limited ... | leveraging_peptide_substrate_libraries_to_design_inhibitors_of_bacterial_lon_protease | 4,514 | 178 | 25.359551 | INTRODUCTION<!>RESULTS AND DISCUSSION<!>HyCoSuL screens<!>Kinetic analysis of substrates<!>Kinetic analysis of inhibitors<!>Proteasome labeling<!>RAW cell viability<!>Bacterial strains and growth conditions<!>UV treatment and microscopy<!>Ciprofloxacin treatment and persister cell quantification<!>Software | <p>Lon is a widely-conserved housekeeping protease, found in bacteria, archaea, and eukaryotic mitochondria and chloroplasts1. All Lon orthologs feature a AAA+ ATPase domain that unfolds protein substrates and a proteolytic domain that catalyzes the hydrolysis of those substrates2. The importance of bacterial Lon has b... | PubMed Author Manuscript |
Preparation of a Sensor Based on Biomass Porous Carbon/Covalent-Organic Frame Composites for Pesticide Residues Detection | In this work, a covalent-organic framework with high carbon and nitrogen content microstructures (named COF-LZU1), assisted by 3D nitrogen-containing kenaf stem composites (represented as COF-LZU1/3D-KSCs), was constructed. Moreover, it was utilized for immobilizing acetylcholinesterase (AChE) for identifying trichlorf... | preparation_of_a_sensor_based_on_biomass_porous_carbon/covalent-organic_frame_composites_for_pestici | 3,551 | 174 | 20.408046 | Introduction<!>Materials and Reagents<!>Instruments<!>Preparation of COF-LZU1/3D-KSCs Composite<!>Preparation of Integrated AChE/COF-LZU1/3D-KSC Electrodes<!><!>Inhibition Measurement of AChE Biosensor<!>Characterization of AChE/COF-LZU1/3D-KSC Electrodes<!><!>Electrochemical Behaviors of AChE/COF-LZU1/3D-KSC Electrode... | <p>Organophosphorus pesticides (OPs), such as Trichlorfon, have been thoroughly used in agriculture due to their powerful insecticidal ability (Ma et al., 2018). However, due to its inhibition of acetylcholinesterase (AChE), the key enzyme of nerve conduction (Baldissera et al., 2019), it also poses a major threat to o... | PubMed Open Access |
An Expedient Route to 9-arylmethylanthracene Derivatives via Tandem Ni-catalyzed Alkene Dicarbofunctionalization and Acid-promoted Cyclization-aromatization | We report a nickel-catalyzed one pot synthesis of 9-arylmethylanthracene motifs, which find applications in medicinal and material chemistry. In this synthesis, we apply three component alkene dicarbofunctionalization of 2-vinylaldimines with aryl iodides and arylzinc reagent to generate a 1,1,2-diarylethyl scaffold, w... | an_expedient_route_to_9-arylmethylanthracene_derivatives_via_tandem_ni-catalyzed_alkene_dicarbofunct | 958 | 69 | 13.884058 | <p>Anthracene, a polycyclic aromatic hydrocarbon that exhibits blue fluorescence under ultraviolet light, plays an important role as electron-transporting material.[1] Anthracene derivatives have been extensively studied in multiple fields such as material chemistry, thermochromic or photochromic chemistry and as start... | PubMed Author Manuscript | |
Phytochemical Analysis and Antioxidant Property of Leaf Extracts of Vitex doniana and Mucuna pruriens
| Oxidative stress and impaired antioxidant system have been implicated in the pathophysiology of diverse disease states. The phytochemical screening and antioxidant property of fresh leaves of Vitex doniana and Mucuna pruriens, used in the management and treatment of various diseases, were studied. The extracts (ethanol... | phytochemical_analysis_and_antioxidant_property_of_leaf_extracts_of_vitex_doniana_and_mucuna_prurien | 1,632 | 252 | 6.47619 | 1. Introduction<!>2.1. Collection of Plant Leaves<!>2.2. Extraction of Leaves Material<!>2.3. Phytochemical Screening<!>2.4. Measurement of Antioxidant Property<!><!>2.5. Data Analysis<!>3. Results and Discussion<!>4. Conclusion<!> | <p>The use of plants in the management and treatment of diseases started with life. In more recent years, with considerable research, it has been found that many plants do indeed have medicinal values [1]. Some medicinal plants used in Nigeria include Garcina kola, used in the treatment of asthma, Carica papaya, used a... | PubMed Open Access |
Investigations into Transition Metal Catalyzed Arene Trifluoromethylation Reactions | Trifluoromethyl-substituted arenes and heteroarenes are widely prevalent in pharmaceuticals and agrochemicals. As a result, the development of practical methods for the formation of aryl\xe2\x80\x93CF3 bonds has become an active field of research. Over the past five years, transition metal catalyzed cross-coupling betw... | investigations_into_transition_metal_catalyzed_arene_trifluoromethylation_reactions | 2,881 | 136 | 21.183824 | Introduction<!>Part 1. Aryl trifluoromethylation via high valent palladium<!>Part 2: Aryl trifluoromethylation using AgCF3<!>Part 3. Cu-catalyzed aryl trifluoromethylation with CF3\xe2\x80\xa2<!>Outlook | <p>Trifluoromethyl-arenes and heteroarenes are increasingly important structural features of pharmaceuticals and agrochemicals. The incorporation of a trifluoromethyl group into an organic molecule can dramatically impact a variety of properties, including metabolic stability, lipophilicity, and bioavailability.1 Despi... | PubMed Author Manuscript |
Survey of Home‐Use UV Disinfection Products
†
| AbstractThe COVID‐19 pandemic provided a commercial opportunity for traders marketing a range of ultraviolet (UV) radiation products for home‐use disinfection. Due to concerns about the efficacy of such products and the potential for harmful levels of UV exposure to people, a range of products were purchased from on‐li... | survey_of_home‐use_uv_disinfection_products_† | 2,987 | 103 | 29 | <!>INTRODUCTION<!>MATERIALS AND METHODS<!><!>MATERIALS AND METHODS<!>RESULTS AND DISCUSSION<!><!>RESULTS AND DISCUSSION<!><!>RESULTS AND DISCUSSION<!><!>RESULTS AND DISCUSSION<!><!>RESULTS AND DISCUSSION<!>CONCLUSION | <p>This article is part of a Special Issue dedicated to the topics of Germicidal Photobiology and Infection Control.</p><!><p>The acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) is responsible for more than 116 million confirmed COVID‐19 cases and 2.589 million deaths as recorded on 8 March 2021 (1), as well as a... | PubMed Open Access |
Cisplatin Tumor Biodistribution and Efficacy after Intratumoral Injection of a Biodegradable Extended Release Implant | Local delivery of chemotherapeutic drugs has long been recognized as a potential method for reaching high drug doses at the target site while minimizing systemic exposure. Cisplatin is one of the most effective chemotherapeutic agents for the treatment of various tumors; however, its systemic toxicity remains the prima... | cisplatin_tumor_biodistribution_and_efficacy_after_intratumoral_injection_of_a_biodegradable_extende | 4,575 | 151 | 30.298013 | 1. Introduction<!>2.1. Materials<!>2.2. Preparation of Formulations and In Vitro Drug Release<!>2.3. In Vitro Cytotoxicity<!>2.4. In Vivo Cisplatin Toxicity<!>2.5.1. Inoculation of MBT Cells<!>2.5.2. Treatment Protocols<!>2.6. Platinum Distribution in Plasma and Tissue<!>2.7. Macroscopic and Histopathological Evaluatio... | <p>Polymer-based gels are potential carriers that may affect a target tumor while reducing the toxic effects of the loaded drug. Specifically, we suggest that it is possible to optimize their delivery and improve the responsiveness of solid tumors to current chemotherapeutic agents [1].</p><p>Cisplatin is widely used f... | PubMed Open Access |
First Principle Investigations of Long-range Magnetic Exchange Interactions via Polyacene Couplers | The electronic and magnetic properties of polyacenes become quite fascinating as the number of linearly conjugated benzene rings increases. Higher-order conjugated polyacenes develop radicaloid characters due to the transition of electronic structures from closed-shell to the open-shell system. Here we have investigate... | first_principle_investigations_of_long-range_magnetic_exchange_interactions_via_polyacene_couplers | 5,419 | 355 | 15.264789 | Introduction<!>Theoretical and Computational Methodology<!>Density functional theory based calculations<!>Spin-Constrained density functional theory (CDFT)<!>Hubbard-U corrected GGA+U functional<!>Multi-configurational calculations<!>Results and Discussions<!>Magnetic exchange interactions vs length of the couplers<!>M... | <p>Molecular magnets based on the stable organic radicals have attracted enormous attention due to their potential applications in spintronics, 1 magnetic logic devices, 2 and quantum computers. 3 The non-magnetic spacer between the radical centers control the nature and strength of intramolecular magnetic exchange int... | ChemRxiv |
Molecular basis for the substrate stereoselectivity in Tryptophan Dioxygenase | Tryptophan dioxygenase (TDO) and Indoleamine 2,3 dioxygenase (IDO) are the only two heme-proteins that catalyze the oxidation reaction of tryptophan (Trp) to N-formylkynurenine (NFK). While human IDO (hIDO) is able to oxidize both L and D-Trp, human TDO (hTDO) displays a major specificity towards L-Trp. In this work we... | molecular_basis_for_the_substrate_stereoselectivity_in_tryptophan_dioxygenase | 4,342 | 224 | 19.383929 | <!>Expression and Purification of the wild type hTDO<!>Steady-State Activity Assay<!>Spectroscopic Measurements<!>Starting structures for classical Molecular Dynamics Simulations<!>Classical Molecular Dynamics Simulations<!>Optical absorption and resonance Raman spectra of the T342A mutant of hTDO<!>Activity of the T34... | <p>Tryptophan dioxygenase (TDO) is a heme-containing enzyme that catalyzes the conversion of L-Tryptophan (L-Trp) to N-Formyl kynurenine (NFK), which represents the first and rate-limiting step of the L-Trp catabolism through the kynurenine pathway.1 TDO is a ubiquitous enzyme found in bacteria, insects and mammals. In... | PubMed Author Manuscript |
Population Pharmacokinetics of Meropenem and Vaborbactam Based on Data from Noninfected Subjects and Infected Patients | ABSTRACTMeropenem-vaborbactam is a broad-spectrum carbapenem–beta-lactamase inhibitor combination approved in the United States and Europe to treat patients with complicated urinary tract infections and in Europe for other serious bacterial infections, including hospital-acquired and ventilator-associated pneumonia. Po... | population_pharmacokinetics_of_meropenem_and_vaborbactam_based_on_data_from_noninfected_subjects_and | 5,465 | 251 | 21.772908 | TEXT<!>Pharmacokinetic analysis population.<!><!>Pharmacokinetic data description and outlier analysis.<!>Population pharmacokinetic analyses. (i) Development of the initial population pharmacokinetic models.<!>(ii) Covariate analyses.<!>(iii) Update of the population pharmacokinetic models.<!>(iv) Final population pha... | <p>Meropenem is a broad-spectrum carbapenem with in vitro activity against Gram-negative bacteria, including Enterobacterales and other important pathogens associated with hospital-acquired infections, such as Pseudomonas aeruginosa and anaerobes (1–3). While meropenem is stable against many beta-lactamases, resistance... | PubMed Open Access |
Secondary Amino Alcohols: Traceless Cleavable Linkers for Use in Affinity Capture and Release | Capture and release of peptides is often a critical operation in the pathway to discovering materials with novel functions. However, the best methods for efficient capture impede facile release. To overcome this challenge, we report secondary amino alcohol-based linkers for release of peptides after capture. These amin... | secondary_amino_alcohols:_traceless_cleavable_linkers_for_use_in_affinity_capture_and_release | 2,213 | 145 | 15.262069 | Introduction<!>Results and Discussion<!>Conclusion | <p>Synthetic peptide libraries are used to discover sequences that bind to protein targets, penetrate cells, or facilitate site-selective bioconjugations.1–6 These experiments require the selective capture of hits from chemical or biological samples and subsequent release. After release, the isolated peptides are analy... | PubMed Author Manuscript |
Polypharmacology of some medicinal plant metabolites against SARS-CoV-2 and host targets: Molecular dynamics evaluation of NSP9 RNA binding protein | Background: Medicinal plants, as rich sources of bioactive compounds with antiviral properties, are now being explored for the development of drugs against SARS-CoV-2. Aims: Identification of promising compounds for the treatment of COVID-19 from natural products via molecular modelling against NSP9, including some oth... | polypharmacology_of_some_medicinal_plant_metabolites_against_sars-cov-2_and_host_targets:_molecular_ | 5,827 | 267 | 21.82397 | Introduction<!>Materials and Methods<!>Dataset and ligand preparation<!>Evaluation of the binding site<!>Receptor preparation<!>Virtual screening workflow<!>Post-docking visualization and binding site analysis<!>Molecular dynamics simulation .<!>ADMET properties<!>Rodent acute toxicity studies<!>Comparative analysis of... | <p>COVID-19 was first reported in Wuhan, China in December 2019 and declared a global pandemic by the World Health Organization (WHO) in March 2020 (Cucinotta and Vanelli, 2020;Li et al., 2020). The global outlook reported by ECDC as of 28 August 2020, was 24,473,843 confirmed cases and 832,002 deaths among continents ... | ChemRxiv |
Photoactivation of trans platinum diamine complexes in aqueous solution and effect on reactivity towards nucleotides | We show that UVA irradiation (365 nm) of the PtIV complex trans,trans,trans-[PtIVCl2(OH)2(dimethylamine)(isopropylamine)], 1, induces reduction to PtII photoproducts. For the mixed amine PtII complex, trans-[PtIICl2(isopropylamine)(methylamine)] (2), irradiation at 365 nm increases the rate and extent of hydrolysis, tr... | photoactivation_of_trans_platinum_diamine_complexes_in_aqueous_solution_and_effect_on_reactivity_tow | 3,940 | 114 | 34.561404 | 1. Introduction<!>2. Materials and Methods<!>2.1. Sample preparation<!>2.2. Nuclear magnetic resonance (NMR) Spectroscopy<!>2.3. Mass Spectrometry<!>2.4. Liquid Chromatography-Mass Spectrometry<!>2.5. Irradiation<!>2.6. Computational Details<!>3.1. Irradiation of trans,trans,trans-[PtIVCl2(OH)2(dma)(ipa)] (1) in aqueou... | <p>In recent years there have been major advances in understanding the factors which control the binding of platinum anticancer drugs (such as cisplatin) to DNA and of the consequences of DNA binding, which ultimately lead to cell death [1, 2]. An important step in the activity of platinum anticancer complexes is activ... | PubMed Author Manuscript |
Simeprevir and eltrombopag as potential inhibitors of SARS-CoV2 proteases: a molecular docking and virtual screening approach to combat COVID-19 | Pandemic of COVID-19 has disastrously affected human health and wealth. With no approved drugs until today, the global health system is struggling to find an effective and universal treatment measure. At this crucial juncture, repurposing of existing drugs and medication seems to be the only way out to deal with SARS-C... | simeprevir_and_eltrombopag_as_potential_inhibitors_of_sars-cov2_proteases:_a_molecular_docking_and_v | 3,556 | 299 | 11.892977 | Introduction<!>Ligand Selection and Preparation<!>Collection and Preparation of Proteins<!>Sequence alignment and Superimposition<!>Molecular Docking<!>Validation based on machine learning algorithms<!>Analysis of druglikeness and ADMET properties<!>Sequence alignment and superimposition<!>Molecular Docking Studies<!>V... | <p>Coronaviruses (CoV) are a group of positive-sense, single-stranded RNA (ssRNA) viruses belonging to the sub-family Coronavirinae, family Coronaviridae, and order Nidovirales. Viruses belonging to this group possess crown-like protein spikes on the outer surface of the virus-coat and hence named as 'coronavirus'. The... | ChemRxiv |
Ethyl diazoacetate synthesis in flow | Ethyl diazoacetate is a versatile compound in organic chemistry and frequently used on lab scale. Its highly explosive nature, however, severely limits its use in industrial processes. The in-line coupling of microreactor synthesis and separation technology enables the synthesis of this compound in an inherently safe m... | ethyl_diazoacetate_synthesis_in_flow | 2,050 | 134 | 15.298507 | Introduction<!>Flow synthesis<!>Univariate optimization<!>Multivariate optimization<!>FLLEX module<!>Conclusion<!>Experimental Physical and spectroscopic measurements<!>Chip dimensions<!>Univariate optimization<!>FLLEX experiment | <p>Diazo compounds are frequently used versatile building blocks in organic chemistry [1,2]. From this class of compounds diazomethane and ethyl diazoacetate (1, EDA) are arguably the synthetically most useful ones. Due to the potentially explosive nature of diazomethane and EDA [3][4][5], however, synthetic routes tha... | Beilstein |
Small molecule analysis and imaging of fatty acids in the zebra finch song system using time-of-flight-secondary ion mass spectrometry | Fatty acids are central to brain metabolism and signaling, but their distributions within complex brain circuits have been difficult to study. Here we applied an emerging technique, time-of-flight secondary ion mass spectrometry (ToF-SIMS), to image specific fatty acids in a favorable model system for chemical analyses... | small_molecule_analysis_and_imaging_of_fatty_acids_in_the_zebra_finch_song_system_using_time-of-flig | 5,322 | 208 | 25.586538 | Introduction<!>Tissue preparation and staining<!>ToF-SIMS and image analysis<!>Principle component analysis (PCA)<!>Immunohistochemistry<!>Fatty acids distinguish the major song nuclei<!>Variable content of Essential Fatty Acids in the song control system<!>Subdivisions of LMAN revealed<!>Discrimination of song nuclei ... | <p>Fatty acids comprise a diverse group of unbranched carboxylic acids, with variable numbers of carbon chains and degrees of saturation. They are central in cell metabolism and also form a primary structural component of all cell membranes (as phospholipids). They also have major roles in cell signaling – and nowhere ... | PubMed Author Manuscript |
Cell-Selective Metabolic Labeling of Proteins | Metabolic labeling of proteins with the methionine (1) surrogate azidonorleucine (2) can be targeted exclusively to specified cells through expression of a mutant methionyl-tRNA synthetase (MetRS). In complex cellular mixtures, proteins made in cells that express the mutant synthetase can be tagged with affinity reagen... | cell-selective_metabolic_labeling_of_proteins | 1,522 | 70 | 21.742857 | <p>Time-dependent changes in cellular proteomes can be monitored via a variety of powerful electrophoretic and spectroscopic methods. Traditionally, radiolabeled amino acids have been used to label proteins synthesized during an amino acid 'pulse'; labeled proteins can be distinguished from preexisting (unlabeled) prot... | PubMed Author Manuscript | |
High-content and high-throughput identification of macrophage polarization phenotypes | Macrophages are plastic cells of the innate immune system that perform a wide range of immune-and homeostasis-related functions. Due to their plasticity, macrophages can polarize into a spectrum of activated phenotypes. Rapid identification of macrophage polarization states provides valuable information for drug discov... | high-content_and_high-throughput_identification_of_macrophage_polarization_phenotypes | 4,370 | 132 | 33.106061 | Introduction<!>Supramolecular assembly of sensor<!>Discrimination of M1 and M2 subtypes using RAW 264.7 cells<!>Discrimination of M1 and M2 subtypes with primary macrophages<!>Discrimination of macrophages exposed to conditioned media from different cancer cells<!>Discussion<!>Conclusions<!>Materials<!>PONI-C 3 -guanid... | <p>Macrophages are plastic leukocytes that perform a vast range of immune-and homeostasis-related functions, with their function and behavior dictated by environmental stimuli. Macrophages can be characterized as being activated into two major phenotypes, M1 and M2. 1 M1 macrophages are associated with inammation, inc... | Royal Society of Chemistry (RSC) |
Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa | Recent grain scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure ... | predicted_melt_curve_and_liquid_shear_viscosity_of_rdx_up_to_30_gpa | 5,962 | 269 | 22.163569 | Introduction<!>General Simulation Details<!>Methods<!>Results<!>Shear Viscosity 4.1 Methods<!>Results<!>Conclusions<!>Force Field Validation | <p>Initiation of high explosives is controlled through hot spots, which are localized regions of elevated temperature and energy that form when shock waves interact with microstructural defects such as pores and grain boundaries [1][2][3][4]. The physics of hot spot formation strongly depends on microstructure and elas... | ChemRxiv |
Entrapment of Hydrophobic Drugs in Nanoparticle Monolayers with Efficient Release into Cancer Cells | Gold nanoparticles functionalized with water-soluble zwitterionic ligands form kinetically stable complexes with hydrophobic drugs and dyes. These drugs and dyes are efficiently released into cells, as demonstrated through fluorescence microscopy and cytotoxicity assays. Significantly, there is little or no cellular up... | entrapment_of_hydrophobic_drugs_in_nanoparticle_monolayers_with_efficient_release_into_cancer_cells | 1,065 | 52 | 20.480769 | <!>Supporting Information Available<!> | <p>Drug delivery systems (DDSs) provide an important tool for increasing efficacy of pharmaceuticals through improved pharmacokinetics and biodistribution.1 A wide variety of nanoscale materials such as liposomes, polymeric micelles, and dendrimers, have been employed as drug carriers. 2 Both covalent and non-covalent ... | PubMed Author Manuscript |
THE \xce\xb2-CATENIN/TCF4/SURVIVIN SIGNALING MAINTAINS A LESS DIFFERENTIATED PHENOTYPE AND HIGH PROLIFERATIVE CAPACITY OF HUMAN CORNEAL EPITHELIAL PROGENITOR CELLS | It is clear that the microenvironment or niche plays an important role in determining the fate of stem cells: being stem cells or differentiated. However, the intrinsic pathways controlling the fate of adult stem cells in different niches are largely unknown. This study was to explore the role of \xce\xb2-catenin/Tcf4/... | the_\xce\xb2-catenin/tcf4/survivin_signaling_maintains_a_less_differentiated_phenotype_and_high_prol | 4,173 | 250 | 16.692 | INTRODUCTION<!>Materials and reagents<!>Human corneal epithelial cell (HCEC) cultures in different media<!>Colony forming efficiency (CFE) and growth capacity<!>RNA interference<!>WST-1 cell proliferation assay for Tcf4 knock-down HCECs<!>Immunofluorescent staining and laser scanning confocal microscopy (LSCM)<!>Total ... | <p>The ocular surface is an ideal region to study epithelial stem cell biology because of the unique spatial arrangement of stem cells and transient amplifying cells [1-4]. The corneal epithelial stem cells have been identified to reside in the basal layer of limbal epithelium over last two decades. Limbal epithelial s... | PubMed Author Manuscript |
Zymogen and activated protein C have similar structural architecture | Activated protein C is a trypsin-like protease with anticoagulant and cytoprotective properties that is generated by thrombin from the zymogen precursor protein C in a reaction greatly accelerated by the cofactor thrombomodulin. The molecular details of this activation remain elusive due to the lack of structural infor... | zymogen_and_activated_protein_c_have_similar_structural_architecture | 5,039 | 241 | 20.908714 | <!>smFRET and SAXS studies<!><!>smFRET and SAXS studies<!><!>smFRET and SAXS studies<!>Probing the accessibility of aromatic groups and hydrophobic clusters in protein C and APC<!><!>Probing the accessibility of aromatic groups and hydrophobic clusters in protein C and APC<!><!>Discussion<!>Reagents<!>smFRET studies<!>... | <p>Protein C is a glycoprotein with modular architecture similar to that of other vitamin K-dependent factors of the blood coagulation cascade, i.e. prothrombin, factors VII, IX, and X (1). Synthesis of protein C in the liver produces a zymogen form of 419 amino acids comprising the N-terminal Gla domain (residues 1-46... | PubMed Open Access |
Decoupling the Arrhenius equation via mechanochemistry†
†Electronic supplementary information (ESI) available: Details regarding apparatus design, experimental procedures, and software computations. See DOI: 10.1039/c7sc00538e
Click here for additional data file.
| We identified three different energetic regions that we believe are defining characteristics of most, if not all mechanochemical reactions. For a given ball mill's region, activation energy determines whether a reaction is energetically easy (Region I), challenging (Region II), or forbidden (Region III). In Region II, ... | decoupling_the_arrhenius_equation_via_mechanochemistry†_†electronic_supplementary_information_(esi)_ | 3,120 | 64 | 48.75 | Introduction<!>Results and discussion<!>Conclusions<!>Conflict of interest | <p>Mechanochemistry, the field of chemistry relating to mechanically-induced (i.e., grinding or colliding) reactions, has experienced rapid growth within the chemical community.1–10 This growth is caused by a mounting interest in exploiting the unique conditions involved. In conventional solvent reactions, solvent choi... | PubMed Open Access |
Linker modification reduced the renal uptake of technetium-99m-labeled Arg-Ala-Asp-conjugated alpha-melanocyte stimulating hormone peptide | The purpose of this study was to examine the biodistribution of 99mTc-RAD-Arg-(Arg11)CCMSH in B16/F1 melanoma-bearing C57 mice to determine whether the replacement of the Lys linker with an Arg linker could decrease the renal uptake of 99mTc-RAD-Arg-(Arg11)CCMSH. 99mTc-RAD-Arg-(Arg11)CCMSH exhibited rapid and high tumo... | linker_modification_reduced_the_renal_uptake_of_technetium-99m-labeled_arg-ala-asp-conjugated_alpha- | 1,138 | 110 | 10.345455 | <p>Melanocortin-1 (MC1) receptor is a G protein-coupled receptor which is over-expressed on human and mouse melanoma cells.1–5 Over the past several years, we have been developing a novel class of radiolabeled alpha-melanocyte stimulating hormone (α-MSH) peptides to target MC1 receptors for melanoma imaging.5–8 Specifi... | PubMed Author Manuscript | |
Synthesis, Characterization, and Reactivity of a Uranium(VI) Carbene Imido Oxo Complex** | We report the uranium(VI) carbene imido oxo complex [U(BIPMTMS)(NMes)(O)(DMAP)2] (5, BIPMTMS=C(PPh2NSiMe3)2; Mes=2,4,6-Me3C6H2; DMAP=4-(dimethylamino)pyridine) which exhibits the unprecedented arrangement of three formal multiply bonded ligands to one metal center where the coordinated heteroatoms derive from different... | synthesis,_characterization,_and_reactivity_of_a_uranium(vi)_carbene_imido_oxo_complex** | 2,476 | 106 | 23.358491 | <!> | <p>There is burgeoning interest in covalent uranium–ligand (UL) multiple bonding because of the ongoing debate regarding the level and nature of covalency that these bonds may exhibit.[1] Uranium UL compounds containing covalent terminal monocarbene, -imido, -nitride, and -chalcogenide linkages are well known.[2–5] Hom... | PubMed Open Access |
An engineered eukaryotic protein glycosylation pathway in Escherichia coli | We performed bottom-up engineering of a synthetic pathway in E. coli for the production of eukaryotic trimannosyl chitobiose glycans and the transfer of these glycans to specific asparagine residues in target proteins. Glycan biosynthesis was enabled by four eukaryotic glycosyltransferases, including the yeast uridine ... | an_engineered_eukaryotic_protein_glycosylation_pathway_in_escherichia_coli | 1,720 | 71 | 24.225352 | <p>N-linked protein glycosylation is the most common post-translational modification in eukaryotes, affecting many important protein properties1. N-linked glycosylation is not limited to eukaryotes, however, as bona fide N-linked glycosylation pathways are found in proteobacteria2 and can be transferred to E. coli3. Th... | PubMed Author Manuscript | |
Identification of Multiple Structurally-Distinct, Nonpeptidic Small Molecule Inhibitors of Protein Arginine Deiminase 3 Using a Substrate- Based Fragment Method | The protein arginine deiminases (PADs) are a family of enzymes that catalyze the post-translational hydrolytic deimination of arginine residues. Four different enzymologically active PAD subtypes have been characterized and exhibit tissue-specific expression and association with a number of different diseases. In this ... | identification_of_multiple_structurally-distinct,_nonpeptidic_small_molecule_inhibitors_of_protein_a | 1,895 | 131 | 14.465649 | INTRODUCTION<!>RESULTS AND DISCUSSION<!>Synthesis of Guanidine Substrate Library<!>Guanidine Library Screening Assay Method<!>Step 1: Hit Substrate Identification<!>Substrate evaluation<!>Hydantoin substrate synthesis and optimization<!>N-benzyl amide substrate synthesis and optimization<!>Step 3: Conversion of Substra... | <p>The protein arginine deiminases (PADs) are a family of enzymes that catalyze the post-translational hydrolytic deimination of arginine residues (Figure 1A).1–3 Several functionally active PAD subtypes, PAD1-4, have been characterized,4–7 and though the primary structure of mammalian PADs is highly conserved, the hum... | PubMed Author Manuscript |
Conversion of Wood into Hierarchically Porous Charcoal in the 200gram-scale using Home-built Kiln | Wood-to-charcoal is crucial in developing new materials at the lab-scale for relevant applications, such as pollutant removal from water. Unfortunately, laboratory carbonization methods are costly and produce charcoal on the gram-scale. This work presents a simple-to-build and simple-to-operate home-made kiln that carb... | conversion_of_wood_into_hierarchically_porous_charcoal_in_the_200gram-scale_using_home-built_kiln | 2,028 | 89 | 22.786517 | Introduction<!>Materials and Methods<!>Carbonization of Eucalyptus Wood<!>X-ray Diffraction Analysis (XRD).<!>Energy dispersive x-ray spectroscopy (EDX).<!>Fourier Transformed Infrared Spectroscopy Measurements (FTIR) measurements.<!>Chemical Characterization of Solid Product.<!>Data Analysis.<!>3.Results and Discussio... | <p>Conversion of wood into charcoal at a laboratory scale is crucial in developing new materials for everyday uses, such as solid-phase extraction, heterogeneous catalysis, or water potabilization. Charcoals made from wood can have a hierarchical pore structure with macropores (50 nm < d < 100 m) that facilitate mass ... | ChemRxiv |
Antibacterial activity of Cu(II) and Co(II) porphyrins: role of ligand modification | In this study, we report antibacterial activity of metalloporphyrins; 5, 10, 15, 20-tetrakis (para-X phenyl)porphyrinato M (II) [where X = H, NH2 and COOMe for M = Cu and X = COOH and OMe for M = Co]. The activity study of the as-synthesized metalloporphyrins toward two Gram-positive (S. aureus and S. pyogenes) and two... | antibacterial_activity_of_cu(ii)_and_co(ii)_porphyrins:_role_of_ligand_modification | 1,529 | 155 | 9.864516 | Introduction<!><!>Antibacterial activity testing<!>Media preparation and sterilization<!>Inoculation of test plates<!>Sample injection and incubation<!>Synthesis and photophysical properties<!><!>Antibacterial activity<!><!>Antibacterial activity<!>Conclusion<!> | <p>Metalloporphyrins are assumed to have extra ordinary importance in recent years as agents for photodynamic therapy, optoelectronic devices, sensors, molecular logic devices and artificial solar energy harvesting and storage schemes [1]. Taking into account a great number of infections resulting from different bacter... | PubMed Open Access |
Study of the geometry of open channels in a layer-bed-type microfluidic immobilized enzyme reactor | This paper aims at studying open channel geometries in a layer-bed-type immobilized enzyme reactor with computer-aided simulations. The main properties of these reactors are their simple channel pattern, simple immobilization procedure, regenerability, and disposability; all these features make these devices one of the... | study_of_the_geometry_of_open_channels_in_a_layer-bed-type_microfluidic_immobilized_enzyme_reactor | 4,902 | 172 | 28.5 | Introduction<!>Materials<!>Flow simulation<!>Preparation of the PDMS microreactor<!>Enzymatic digestion of saliva samples<!>In-solution digestion<!>Digestion in μ-IMER [25]<!>Capillary electrophoresis<!>Increasing the surface-to-volume ratio<!><!>Increasing the surface-to-volume ratio<!>Effect of curves<!><!>Applicatio... | <p>The aim of proteomic research is to provide a comprehensive characterization of the proteome. Although the complete protein profiling of living organisms still faces analytical challenges, the emergence of shotgun proteomics greatly enhanced the success of such endeavours [1]. In a typical "shotgun" workflow, the sa... | PubMed Open Access |
Modeling Protein–Glycosaminoglycan Complexes:
Does the Size Matter? | Docking glycosaminoglycans (GAGs) has been challenging because of the complex nature of these long periodic linear and negatively charged polysaccharides. Although standard docking tools like Autodock3 are successful when docking GAGs up to hexameric length, they experience challenges to properly dock longer GAGs. Simi... | modeling_protein–glycosaminoglycan_complexes:_does_the_size_matter? | 6,284 | 191 | 32.900524 | Introduction<!>Comparing the Performances of MM/PBSA and MM/GBSA Free Energy
Decomposition Calculations for GAG Ligands in AA and CG Representations
Complexed with Proteins<!>Protein Structures<!>Peptide Structures<!>GAG Structures<!>Molecular Docking<!>Coarse-Grained Model Parameters for a Docked GAG Oligomer Elongati... | <p>Human cells express multiple polymers that display a variety of
functions. One particular class of those polymers are glycosaminoglycans
(GAGs). They are long periodic linear and negatively charged polysaccharides
that by interacting with proteins play an immense role in the extracellular
matrix processes. Depending... | PubMed Open Access |
The association between spinal cord trauma-sensitive miRNAs and pain sensitivity, and their regulation by morphine | Increased pain sensitivity is a common sequela to spinal cord injury (SCI). Moreover, drugs like morphine, though critical for pain management, elicit pro-inflammatory effects that exacerbate chronic pain symptoms. Previous reports showed that SCI results in the induction and suppression of several microRNAs (miRNAs), ... | the_association_between_spinal_cord_trauma-sensitive_mirnas_and_pain_sensitivity,_and_their_regulati | 4,741 | 277 | 17.115523 | 1. Introduction<!>2.1. Subjects<!>2.2 Surgery<!>2.3. Drug Administration<!>2.4. Assessment of locomotor function<!>2.5. Sensory Reactivity<!>2.6. Isolation of RNA for qRT-PCR<!>2.7. Quantitative RT-PCR<!>2.8. Data analysis<!>3.1. Quantification of morphine-induced changes in spinal cord miRNA expression<!>3.2. Impact o... | <p>The effects of spinal cord injury (SCI) can be severely debilitating, especially the chronic presence of neuropathic pain that affects close to two-thirds of all spinal cord-injured patients (Anderson, 2004; Siddall and Loeser, 2001). One of the primary treatments for chronic pain following SCI is administration of ... | PubMed Author Manuscript |
Neurons expressing the aryl hydrocarbon receptor in the locus coeruleus and island of Calleja major are novel targets of dioxin in the mouse brain | The aryl hydrocarbon receptor (AhR) acts as a receptor that responds to ligands, including dioxin. The AhR–ligand complex translocates from the cytoplasm into the nucleus to induce gene expression. Because dioxin exposure impairs cognitive and neurobehavioral functions, AhR-expressing neurons need to be identified for ... | neurons_expressing_the_aryl_hydrocarbon_receptor_in_the_locus_coeruleus_and_island_of_calleja_major_ | 4,713 | 253 | 18.628458 | Introduction<!>Animals<!>RT-PCR<!>Western blotting<!>Chemical treatment<!>Quantitative RT-PCR<!>Immunohistochemistry<!>Intracellular localization of AhR<!>Statistical analysis<!><!>AhR localization in neurons of the developing brain<!><!>Discussion<!> | <p>The aryl hydrocarbon receptor (AhR), a ligand-activated transcription factor, exists in a wide range of animal species, including humans and rodents (Hahn 2002). Ligand-bound AhR translocates from the cytoplasm into the nucleus and enhances the expression of AhR-target genes, such as Cyp1a1 and Cyp1b1, whereas these... | PubMed Open Access |
The relationship between vitamin D and estimated glomerular filtration rate and urine microalbumin/creatinine ratio in Korean adults | The present study was conducted to assess the association between 25-hydroxyvitamin D [25(OH)D], estimated glomerular filtration rate (eGFR) and urine microalbumin/creatinine ratio (uACR) in Korean adults. Data on 4,948 adults aged ≥20 years from the Korean National Health and Nutrition Examination Survey V-3 (2012) we... | the_relationship_between_vitamin_d_and_estimated_glomerular_filtration_rate_and_urine_microalbumin/c | 3,207 | 182 | 17.620879 | Introduction<!>Study subjects<!>General characteristics and blood chemistry<!>Glomerular filtration rate and urine microalbumin/creatinine ratio and serum 25(OH)D<!>Statistical analysis<!>Clinical characteristics of the research subjects<!>Clinical characteristics of the subjects according to decreased eGFR, elevated u... | <p>Chronic kidney disease (CKD) is a global public health problem with 20 million adult Americans currently living with CKD in various stages of CKD: >400,000 individuals with end-stage kidney disease and >300,000 individuals requiring maintenance hemodialysis.(1–3) CKD is defined by an estimated glomerular filtration ... | PubMed Open Access |
Conformational selection or induced-fit? A critical appraisal of the kinetic mechanism\xe2\x80\xa0 | For almost five decades, two competing mechanisms of ligand recognition \xe2\x80\x93 conformational selection and induced-fit - have dominated our interpretation of ligand binding in biological macromolecules. When binding/dissociation events are fast compared to conformational transitions, the rate of approach to equi... | conformational_selection_or_induced-fit?_a_critical_appraisal_of_the_kinetic_mechanism\xe2\x80\xa0 | 4,345 | 189 | 22.989418 | <!>Materials and Methods<!>Results<!>Discussion<!> | <p>The specific encounter between a ligand and a host target is fundamental to the chemistry of all biological activities. Understanding the molecular mechanism of how ligands recognize their targets and how those interactions are regulated remains a central issue to biochemistry and biophysics and a critical prerequis... | PubMed Author Manuscript |
Observation and rationalization of nitrogen oxidation enabled only by coupled plasma and catalyst | Heterogeneous catalysts coupled with non-thermal plasma (NTP) are known to achieve reaction yields that exceed the contributions of the individual components. Rationalization of the enhancing potential of catalysts, however, remains challenging because the background contributions from NTP are often non-negligible. Her... | observation_and_rationalization_of_nitrogen_oxidation_enabled_only_by_coupled_plasma_and_catalyst | 3,948 | 182 | 21.692308 | Introduction<!>Plasma-catalytic N 2 oxidation experiments<!>Plasma-catalytic N 2 oxidation models<!>Intrinsic catalytic rates<!>Plasma vs plasma-catalytic NO production<!>Optimal plasma-catalytic N 2 oxidation regimes<!>Conclusions<!>Experimental details<!>Computational details<!>Plasma catalysis | <p>The ability of a non-thermal plasma (NTP) and heterogeneous catalyst combination to achieve reaction yields that exceed the contributions of the individual components is well documented. 1,2 Often reactions are explored at conditions at which background NTP yields are non-negligible. Disentangling the gain achieved ... | ChemRxiv |
The Mce3R stress-resistance pathway is vulnerable to small-molecule targeting that improves tuberculosis drug activities | One-third of the world's population carries Mycobacterium tuberculosis (Mtb), the infectious agent that causes tuberculosis (TB), and every 17 seconds someone dies of TB. After infection, Mtb can live dormant within macrophages for decades in a granuloma structure arising from the host immune response; and cholesterol ... | the_mce3r_stress-resistance_pathway_is_vulnerable_to_small-molecule_targeting_that_improves_tubercul | 5,658 | 252 | 22.452381 | INTRODUCTION<!>6-Azasteroids were prepared from intermediate 1.<!>6-Azasteroids inhibit Mtb growth in combination with isoniazid.<!>MIC INH+6-aza/ MIC INH<!>6-Azasteroids improve the activity of other TB drugs and drug candidates.<!>6-Azasteroids show synergism with INH or BDQ.<!>6-Azasteroids improve bactericidal acti... | <p>Cholesterol metabolism plays an important role in the persistence, virulence, and intracellular survival of Mycobacterium tuberculosis (Mtb). [1][2][3][4][5] Mtb is able to survive and replicate inside macrophages 6 by utilizing host-derived nutrients, including cholesterol. [1][2][3]7 Mtb catabolism of cholesterol ... | ChemRxiv |
Modular and Versatile Hybrid Coordination Motifs on \xce\xb1-Helical Protein Surfaces | We report here the construction of phenanthroline (Phen) and terpyridine (Terpy) based hybrid coordination motifs (HCMs), which were installed on the surface of the four-helical bundle hemeprotein, cytochrome cb562. The resulting constructs, termed HPhen1, HPhen2, HPhen3 and HTerpy1, feature HCMs that are composed of a... | modular_and_versatile_hybrid_coordination_motifs_on_\xce\xb1-helical_protein_surfaces | 6,184 | 137 | 45.138686 | Introduction<!>Construction of cyt cb562 variants with Quin, Phen and Terpy-bearing HCMs<!>Metal Binding Properties of Phen- and Terpy-based HCMs<!>Metal-mediated protein stabilization through Phen- and Terpy-based HCMs<!>Metal-Dependent Self-Assembly Properties of HPhen1<!>Using Phen-bearing HCMs for protein functiona... | <p>The primary biological roles of metals including catalysis, electron transfer and structural stabilization are generally established once they are firmly placed within a protein scaffold.1 Owing to the stability of the resulting complexes, the interactions between metals and the interiors of proteins are readily cha... | PubMed Author Manuscript |
Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors | Protein-protein interactions (PPIs) play vital roles in life and provide new opportunities for therapeutic interventions. In this large data analysis, 3,300 inhibitors of PPIs (iPPIs) were compared to 17 reference datasets of collectively ~566,000 compounds (including natural compounds, existing drugs, active compounds... | imbalance_in_chemical_space:_how_to_facilitate_the_identification_of_protein-protein_interaction_inh | 8,144 | 561 | 14.516934 | <!>Results and Discussion<!>Assessment of conventional ADME/tox rules and iPPI prediction rules.<!>Confirmation of known iPPI specific descriptors.<!>Discrepancies among PPI targets.<!>Visualization of the iPPI chemical space.<!>Conclusion<!>Methods<!>Molecular descriptors.<!>Ligand analysis. PAINS/ADME-Tox filter. PAI... | <p>and chemotypes for the ligands meant to modulate them or by analysing the properties of the PPI interfaces' binding cavities. This identification would facilitate the design of PPI-class-specific chemical libraries and would boost the identification of active compounds on PPI targets.</p><p>To this end, we have comb... | Scientific Reports - Nature |
Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase | One of our greatest challenges in drug design is targeting cryptic allosteric pockets in enzyme targets. Drug leads that do bind to these cryptic pockets are often discovered during HTS campaigns, and the mechanisms of action are rarely understood. Nevertheless, it is often the case that the allosteric pocket provides ... | decrypting_a_cryptic_allosteric_pocket_in_h._pylori_glutamate_racemase | 7,898 | 148 | 53.364865 | H<!>Results<!>Occupancy of the allosteric site by either NP-020560 or<!>Determination of the source of the disruption in allosteric communication by small molecule inhibitors of H. pylori GR.<!>Discussion<!>Methods | <p>elicobacter pylori (H. pylori) is a spiral-shaped Gramnegative pathogenic bacterium estimated to infect more than half of the world's population 1,2 . H. pylori infections may persist for a lifetime if treated inappropriately and have been associated with numerous gastrointestinal diseases like chronic gastritis, ga... | Nature Communications Chemistry |
Trivalent PROTACs enhance protein degradation via combined avidity and cooperativity | Bivalent PROTACs work drive protein degradation by simultaneously binding a target protein and an E3 ligase and forming a productive ternary complex. We hypothesized that increasing binding valency within a PROTAC could enhanced degradation. Here, we designed trivalent PROTACs consisting of a bivalent BET inhibitor and... | trivalent_protacs_enhance_protein_degradation_via_combined_avidity_and_cooperativity | 8,719 | 148 | 58.912162 | Introduction<!>Structure-guided design and synthesis of trivalent PROTACs<!>Supplementary Information).<!>Trivalent PROTAC SIM1 is a highly potent BET degrader<!>SIM1 is a preferential BRD2 degrader<!>SIM1 is more efficacious than bivalent PROTACs or inhibitors<!>SIM1 forms a 1:1:1 complex with VHL and BET BD1 and BD2<... | <p>Bispecific molecular agents that induce proximity between two proteins are an emerging paradigm of pharmaceutical intervention into biology and medicine 1 . Targeted degradation compounds, classified as PROTACs or molecular glues, have shown great promise as a new class of chemical probes to study biology and therap... | ChemRxiv |
Enzyme repurposing of a hydrolase as an emergent peroxidase upon metal binding | As an alternative to Darwinian evolution relying on catalytic promiscuity, a protein may acquire auxiliary function upon metal binding, thus providing it with a novel catalytic machinery. Here we show that addition of cupric ions to a 6-phosphogluconolactonase 6-PGLac bearing a putative metal binding site leads to the ... | enzyme_repurposing_of_a_hydrolase_as_an_emergent_peroxidase_upon_metal_binding | 2,275 | 96 | 23.697917 | Introduction<!>Results and discussion<!>Conclusions | <p>Metal ions are present in nearly half of the characterized proteome, 1,2 and metalloenzymes catalyze some of nature's most challenging reactions. 3 This versatility has inspired a number of different strategies to create articial metalloenzymes in the past twenty years. [4][5][6] Guided either by computation or int... | Royal Society of Chemistry (RSC) |
RGD conjugated cell uptake off to on responsive NIR-AZA fluorophores: applications toward intraoperative fluorescence guided surgery | The use of NIR-fluorescence imaging to demarcate tumour boundaries for real-time guidance of their surgical resection has a huge untapped potential. However, fluorescence imaging using molecular fluorophores, even with a targeting biomolecule attached, has a major shortcoming of signal interference from non-specific ba... | rgd_conjugated_cell_uptake_off_to_on_responsive_nir-aza_fluorophores:_applications_toward_intraopera | 4,947 | 330 | 14.990909 | Introduction<!>Results and discussion<!>Synthesis and characterisation<!>Photophysical properties<!>In vitro live MDA-MB 231 cell imaging<!>In vivo tumour imaging<!>Conclusion<!>Experimental section | <p>Intraoperative uorescence imaging to guide surgical resections in real-time has huge untapped potential. Advantages lie in its ease of use, enhanced safety prole over radiolabelling and the ability to acquire image data in real-time during surgical procedures. 1 Currently indocyanine green (ICG) is the sole clinic... | Royal Society of Chemistry (RSC) |
Machine Learning 3D-resolved prediction of electrolyte infiltration in battery porous electrodes | Electrolyte infiltration is one of the critical steps of the manufacturing process of lithium ion batteries (LIB). Along with being the most time-consuming step in manufacturing, electrolyte wetting directly impacts the cell energy density, power density and cycle life. We present here an innovative machine learning (M... | machine_learning_3d-resolved_prediction_of_electrolyte_infiltration_in_battery_porous_electrodes | 2,925 | 244 | 11.987705 | Introduction<!>Computational procedures<!>Machine learning prediction<!>Comparison of LBM simulation and prediction based on ML<!>Parameters influencing the saturation and their physical interpretation<!>Conclusions | <p>Lithium ion batteries (LIBs) can provide high energy and power densities with long cycle life, 1 constituting the technology of choice nowadays for electronic gadgets and electric vehicles. 2 Therefore, the demand for LIB increases rapidly and its cost becomes one of the critical issues to overcome. Generally, the p... | ChemRxiv |
High Melting Point of Linear, Spiral Polyethylene Nanofibers and Polyethylene Microspheres Obtained Through Confined Polymerization by a PPM‐Supported Ziegler‐Natta Catalyst | In this work, different types of polyethylene (linear, spiral nanofibers and microspheres) were obtained via confined polymerization by a PPM-supported Ziegler-Natta catalyst. Firstly, the Ziegler-Natta catalyst was chemical bonded inside the porous polymer microspheres (PPMs) supports with different pore diameter and ... | high_melting_point_of_linear,_spiral_polyethylene_nanofibers_and_polyethylene_microspheres_obtained_ | 4,107 | 177 | 23.20339 | Introduction<!>Structure Data of the PPMs Supports and Ti Contents of the PPM-Supported Catalyst<!>Ethylene Confined Polymerization<!>Micromorphology of Obtained Polyethylene<!>Different T m2 of Initial Obtained Polyethylene<!>Further analysis of polyethylene with high T m2 after physical treatment<!>Conclusion<!>Exper... | <p>Polyolefin, as one of the most important polymer materials, has been widely used in many industries and human life, resulting in greatly improvement of people's livelihood and life quality. [1] In order to break the barriers between laboratory and industry, and promote the large-scale industrial production of polyol... | Chemistry Open |
IL-1\xce\xb2 ENHANCES NUCLEOTIDE-INDUCED AND \xce\xb1-SECRETASE-DEPENDENT APP PROCESSING IN RAT PRIMARY CORTICAL NEURONS VIA UPREGULATION OF THE P2Y2 RECEPTOR | The heterologous expression and activation of the human P2Y2 nucleotide receptor (P2Y2R) in human 1321N1 astrocytoma cells stimulates \xce\xb1-secretase-dependent cleavage of the amyloid precursor protein (APP), causing extracellular release of the non-amyloidogenic protein sAPP\xce\xb1. To determine whether a similar ... | il-1\xce\xb2_enhances_nucleotide-induced_and_\xce\xb1-secretase-dependent_app_processing_in_rat_prim | 3,762 | 241 | 15.609959 | INTRODUCTION<!>Materials<!>Primary cell culture of cortical neurons<!>Real-Time and Reverse Transcription-PCR analysis of P2Y2R mRNA expression<!>Single cell calcium assay<!>Overexpression of P2Y2 receptors in rPCNs<!>Western blot analysis<!>Statistical analysis<!>Upregulation of functional P2Y2Rs in rat primary cortic... | <p>Inflammation is a central component of several chronic neurological diseases including Alzheimer's disease (Skaper, 2007). Various inflammatory mediators, such as cytokines, chemokines, proteases and protease inhibitors, have been detected in the brains of patients with Alzheimer's disease (Parihar and Hemnani, 2004... | PubMed Author Manuscript |
Nanoparticle Shape Determines Dynamics of Targeting Nanoconstructs on Cell Membranes | Nanoparticle carriers are effective drug delivery vehicles. Along with other design parameters including size, composition, and surface charge, particle shape strongly influences cellular uptake. How nanoparticle geometry affects targeted delivery under physiologically relevant conditions, however, is inconclusive. Her... | nanoparticle_shape_determines_dynamics_of_targeting_nanoconstructs_on_cell_membranes | 1,746 | 153 | 11.411765 | <p>Nanoparticle (NP) shape is an important parameter that influences cellular uptake and intracellular trafficking.1–2 Nanoconstructs—NP cores surrounded by ligand shells—with different particle geometries can promote different interactions with cell membranes based on surface ligand presentation,3 including altered bi... | PubMed Author Manuscript | |
Nitroxyl accelerates the oxidation of oxyhemoglobin by nitrite | Angeli\xe2\x80\x99s salt (Na2N2O3) decomposes into nitroxyl (HNO) and nitrite (NO2\xe2\x88\x92), compounds of physiological and therapeutic interest for their impact on biological signaling both through nitric oxide and nitric oxide independent pathways. Both nitrite and HNO oxidize oxygenated hemoglobin to methemoglob... | nitroxyl_accelerates_the_oxidation_of_oxyhemoglobin_by_nitrite | 4,625 | 297 | 15.572391 | Introduction<!>Reagents<!>Spectroscopy<!>Nitrite Analysis<!>Experimental Reactions<!>Results<!>Discussion<!> | <p>Nitroxyl (HNO)1 is one-electron reduced from nitric oxide (NO) and is associated with several biochemical processes that, though sometimes resembling processes involving NO, possess distinct mechanisms and pathways [1; 2; 3; 4; 5; 6; 7; 8; 9; 10; 11; 12; 13]. HNO has been considered as the basis of a therapeutic str... | PubMed Author Manuscript |
Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions | Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis. Calculations using QM/MM methods can now predict barriers for enzyme-catalysed reactions with unprecedented, near chemical accuracy, i.e. to within 1 kcal/mol in the ... | chemical_accuracy_in_qm/mm_calculations_on_enzyme-catalysed_reactions | 2,593 | 80 | 32.4125 | Background<!>Discussion<!>Conclusion<!>Acknowledgements | <p>Ever since the catalytic power of enzymes was first recognised, chemists have wondered and argued about how they work. Enzymes are outstandingly efficient natural catalysts. Better understanding of the mechanisms by which they achieve these catalytic properties promises technological spin-offs such as routes to new ... | PubMed Open Access |
Systematic evaluation of split-fluorescent proteins for the direct detection of native and methylated DNA | In order to directly detect nucleic acid polymers, we have designed biosensors comprising sequence-specific DNA binding proteins tethered to split-reporter proteins, which generate signal upon binding a predetermined nucleic acid target, in an approach termed SEquence-Enabled Reassembly (SEER). Herein we demonstrate th... | systematic_evaluation_of_split-fluorescent_proteins_for_the_direct_detection_of_native_and_methylate | 1,805 | 119 | 15.168067 | <p>Specific DNA sequences are typically detected by denaturation of double stranded (ds)DNA followed by hybridization with a labeled oligonucleotide probe, as is the case with Southern blotting, fluorescence in situ hybridization (FISH),1 and DNA microarrays.2 In contrast to these approaches, new methods have been deve... | PubMed Author Manuscript | |
An Examination of the Proteolytic Activity for Bovine Pregnancy-Associated Glycoprotein 2 and 12 | The pregnancy-associated glycoproteins (PAGs) represent a complex group of putative aspartic peptidases expressed exclusively in the placentas of species in the Artiodactyla order. The ruminant PAGs segregate into two classes -the \xe2\x80\x98ancient\xe2\x80\x99 and \xe2\x80\x98modern\xe2\x80\x99 PAGs. Some of the mode... | an_examination_of_the_proteolytic_activity_for_bovine_pregnancy-associated_glycoprotein_2_and_12 | 6,704 | 199 | 33.688442 | Introduction<!>Expression and purification of recombinant boPAG-2 and -12<!>Dependence of activities on pH<!>Confirmation that observed activity was not from co-purifying insect cell peptidases<!>pH dependencies of activities of zymogen and activated forms<!>Comparison of steady-state kinetics of recombinant boPAG-2 an... | <p>Aspartic peptidases (AP) are a class of proteolytic enzymes that typically require acidic conditions for optimal activity (Davies, 1990). Consequently, most mammalian AP tend to be found in low pH environments such as those present in gastric secretions (e.g. pepsin A, pepsin C, chymosin), lysosomes (e.g. cathepsin ... | PubMed Author Manuscript |
Silica nanoparticles as a delivery system for nucleic acid-based reagents | The transport of nucleic acid-based reagents is predicated upon developing structurally stable delivery systems that can preferentially bind and protect DNA and RNA, and release their cargo upon reaching their designated sites. Recent advancements in tailoring the size, shape, and external surface functionalization of ... | silica_nanoparticles_as_a_delivery_system_for_nucleic_acid-based_reagents | 4,711 | 78 | 60.397436 | Introduction<!>Silica nanoparticles with external surface modifications are capable of transporting DNA to affect gene expression<!>DNA delivery has been accomplished in plants using silica nanoparticles<!>Adsorption of DNA into very large pores of silica nanoparticles<!>Organic/inorganic silica hybrid nanoparticles in... | <p>Silica has proven to be a valuable material for biomedical research. One application has been to use silica nanoparticles as drug delivery vehicles. In particular, mesoporous silica nanoparticles (MSNs) formed by polymerizing silica in the presence of surfactants have many advantages for intracellular delivery, such... | PubMed Author Manuscript |
Crystallizing the function of the magnetosome membrane mineralization protein Mms6 | The literature on the magnetosome membrane (MM) protein, magnetosome membrane specific6 (Mms6), is reviewed. Mms6 is native to magnetotactic bacteria (MTB). These bacteria take up iron from solution and biomineralize magnetite nanoparticles within organelles called magnetosomes. Mms6 is a small protein embedded on the ... | crystallizing_the_function_of_the_magnetosome_membrane_mineralization_protein_mms6 | 4,427 | 210 | 21.080952 | Introduction<!>The sequence of Mms6 and its activity demonstrated in vivo and in vitro<!>Mms6 in vivo<!>Producing MNPs with Mms6 in vitro<!>Summary of MNPs produced in Mms6 mediated reactions<!>Producing MNPs with Mms6 in vitro<!>Mms6 in vitro: understanding its function<!>Self-assembly<!>Summary of the self assembly a... | <p>Nanoscale inorganic materials are important in an increasingly nanotechnological world. More specifically, magnetic nanoparticles (MNPs) have wide ranging uses from targeted drug delivery [1], to ultrahigh-density data storage [2]. Magnetite MNPs are particularly useful for biomedical applications such as MRI contra... | PubMed Open Access |
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