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https://www.readbyqxmd.com/read/28636351/heats-of-formation-of-medium-size-organic-compounds-from-contemporary-electronic-structure-methods
#1
Yury Minenkov, Heng Wang, Zhandong Wang, S Mani Sarathy, Luigi Cavallo
Computational electronic structure calculations are routinely undertaken to predict thermodynamic properties of the various species. However, the application of highly accurate wave function theory methods, such as the "gold standard" coupled cluster approach including single, double and partly triple excitations in perturbative fashion, CCSD(T), to large molecules is limited due to high computational cost. In this work, the promising domain based local pair natural orbital coupled cluster approach, DLPNO-CCSD(T), has been tested to reproduce 113 accurate formation enthalpies of medium-size molecules (few dozens heavy atoms) important for bio- and combustion chemistry via the reaction based Feller-Peterson-Dixon approach...
June 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28629133/propolis-diterpenes-as-a-remarkable-bio-source-for-drug-discovery-development-a-review
#2
REVIEW
Noushin Aminimoghadamfarouj, Alireza Nematollahi
Propolis is one of the complex, but valuable, bio-sources for discovering therapeutic compounds. Diterpenes are organic compounds composed of four isoprene units and are known for their biological and pharmacological characteristics, such as antibacterial, anticancer, and anti-inflammatory activities. Recently, advancements have been made in the development of antibacterial and anticancer leads from propolis-isolated diterpenes, and scrutiny of these compounds is being pursued. Thus, this review covers the progress in this arena, with a focus on the chemistry and biological activities of propolis diterpenes...
June 17, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28623816/siderophore-coated-magnetic-iron-nanoparticles-rational-designing-of-water-soluble-nanobiosensor-for-visualizing-al-3-in-live-organism
#3
M Raju, Sakshi Srivastava, Ratish R Nair, Ishan H Raval, Soumya Haldar, Pabitra B Chatterjee
This article aims to establish the judicious use of iron-binding chemistry of microbial chelators in order to functionalize the surface of iron nanoparticles to develop non-toxic nanobiosensor. Anchoring a simple siderophore 2,3-dihydroxybenzoylglycine (H3L), which bears catechol and carboxyl functionalities in tandem, on to the surface of Fe3O4 nanoparticles has developed a unique nanobiosensor HL-FeNPs which showed highly selective and sensitive detection of Al(3+) in 100% water at physiological pH. The biosensor HL-FeNPs, with 20nM limit of detection, behaves reversibly and instantly...
June 8, 2017: Biosensors & Bioelectronics
https://www.readbyqxmd.com/read/28620711/evaluating-expected-outcomes-of-acid-remediation-in-an-intensively-mined-appalachian-watershed
#4
Andrew S Watson, George T Merovich, J Todd Petty, J Brady Gutta
Assessments of watershed-based restoration efforts are rare but are essential for the science of stream restoration to advance. We conducted a watershed scale assessment of Abram Creek before and after implementation of a watershed-based plan designed to maximize ecological recovery from acid mine drainage (AMD) impairment. We surveyed water chemistry, physical habitat, benthic macroinvertebrates, and fish community structure in three stream types: AMD-impacted (14 streams), AMD-treated (13 streams), and unimpaired reference (4 streams)...
July 2017: Environmental Monitoring and Assessment
https://www.readbyqxmd.com/read/28614950/grafting-of-architecture-controlled-poly-styrene-sodium-sulfonate-onto-titanium-surfaces-using-bio-adhesive-molecules-surface-characterization-and-biological-properties
#5
Hamza Chouirfa, Margaret D M Evans, David G Castner, Penny Bean, Dimitri Mercier, Anouk Galtayries, Céline Falentin-Daudré, Véronique Migonney
This contribution reports on grafting of bioactive polymers such as poly(sodium styrene sulfonate) (polyNaSS) onto titanium (Ti) surfaces. This grafting process uses a modified dopamine as an anchor molecule to link polyNaSS to the Ti surface. The grafting process combines reversible addition-fragmentation chain transfer polymerization, postpolymerization modification, and thiol-ene chemistry. The first step in the process is to synthetize architecture controlled polyNaSS with a thiol end group. The second step is the adhesion of the dopamine acrylamide (DA) anchor onto the Ti surfaces...
June 14, 2017: Biointerphases
https://www.readbyqxmd.com/read/28605899/generation-and-characterization-of-gas-phase-doubly-charged-biradical-peptide-ions-m2-%C3%A2-%C3%A2
#6
Y L Elaine Wong, Xiangfeng Chen, Ri Wu, Y L Winnie Hung, Hoi Sze Yeung, T-W Dominic Chan
The gas-phase chemistry of peptide radical ions is attracting considerable interest in the fields of biology and mass spectrometry owing to its capability to provide sequence information of peptides and proteins. In this study, we observed that doubly charged peptide ions (M2+) can be produced from the collision-induced dissociation (CID) of Hg(II)-adducted peptide ions. The chemical nature, and thus the dissociation pathways of this hydrogen-deficient biradical M2+ species is intriguing. We investigated the generation and dissociation behavior of this M2+ species under electron-capture dissociation (ECD) and CID conditions...
June 13, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28598594/tethering-growth-factors-to-collagen-surfaces-using-copper-free-click-chemistry-surface-characterization-and-in-vitro-biological-response
#7
Hyun Jong Lee, Gabriella Fernandes-Cunha, Ilham Putra, Won-Gun Koh, David Myung
Surface modifications with tethered growth factors have mainly been applied to synthetic polymeric biomaterials in well-controlled, acellular settings, followed by seeding with cells. The known bio-orthogonality of copper-free click chemistry provides an opportunity to not only use it in vitro to create scaffolds or pro-migratory tracks in the presence of living cells, but also potentially apply it to living tissues directly as a coupling modality in situ. In this study, we studied the chemical coupling of growth factors to collagen using biocompatible copper-free click chemistry and its effect on the enhancement of growth factor activity in vitro...
June 9, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28573212/bio-orthogonal-mediated-nucleic-acid-transfection-of-cells-via-cell-surface-engineering
#8
Paul J O'Brien, Sina Elahipanah, Dmitry Rogozhnikov, Muhammad N Yousaf
The efficient delivery of foreign nucleic acids (transfection) into cells is a critical tool for fundamental biomedical research and a pillar of several biotechnology industries. There are currently three main strategies for transfection including reagent, instrument, and viral based methods. Each technology has significantly advanced cell transfection; however, reagent based methods have captured the majority of the transfection market due to their relatively low cost and ease of use. This general method relies on the efficient packaging of a reagent with nucleic acids to form a stable complex that is subsequently associated and delivered to cells via nonspecific electrostatic targeting...
May 24, 2017: ACS Central Science
https://www.readbyqxmd.com/read/28558645/editorial-recent-contributions-of-medicinal-chemistry-to-nano-drug-delivery-systems-and-bio-conjugates
#9
EDITORIAL
Fatemeh Bahadori
No abstract text is available yet for this article.
2017: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/28538098/two-dimensional-metal-organic-framework-nanosheets-as-an-enzyme-inhibitor-modulation-of-the-%C3%AE-chymotrypsin-activity
#10
Ming Xu, Shuai Yuan, Xin-Yu Chen, Yu-Jie Chang, Gregory Day, Zhi-Yuan Gu, Hong-Cai Zhou
Two-dimensional metal-organic framework (MOF) nanosheets are utilized as effective enzyme inhibitors, providing an inspiring means to enhance the control of cellular processes as well as improve our understanding of the surface chemistry between MOFs and enzymes. In this paper, we demonstrated that the activity of α-chymotrypsin (ChT) can be effectively inhibited with 96.9% inhibition by 2-D Cu(bpy)2(OTf)2 nanosheets, while Zn2(bim)4 nanosheets show no significant inhibition effect toward ChT. Kinetic studies revealed that the material acts as a competitive inhibitor toward ChT...
June 21, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28537383/emerging-droplet-microfluidics
#11
Luoran Shang, Yao Cheng, Yuanjin Zhao
Droplet microfluidics generates and manipulates discrete droplets through immiscible multiphase flows inside microchannels. Due to its remarkable advantages, droplet microfluidics bears significant value in an extremely wide range of area. In this review, we provide a comprehensive and in-depth insight into droplet microfluidics, covering fundamental research from microfluidic chip fabrication and droplet generation to the applications of droplets in bio(chemical) analysis and materials generation. The purpose of this review is to convey the fundamentals of droplet microfluidics, a critical analysis on its current status and challenges, and opinions on its future development...
May 24, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28532109/lactoferrin-modified-graphene-oxide-iron-oxide-nanocomposite-for-glioma-targeted-drug-delivery
#12
Meng-Meng Song, Huai-Liang Xu, Jun-Xing Liang, Hui-Hui Xiang, Rui Liu, Yu-Xian Shen
Targeting delivery of drugs in a specific manner represents a potential powerful technology in gliomas. Herein, we prepared a multifunctional targeted delivery system based on graphene oxide (GO) that contains a molecular bio-targeting ligand and superparamagnetic iron oxide nanoparticles on the surface of GO for magnetic targeting. Superparamagnetic Fe3O4 nanoparticles was loaded on the surface of GO via chemical precipitation method to form GO@Fe3O4 nanocomposites. Lactoferrin (Lf), an iron-transporting serum glycoprotein that binds to receptors overexpressed at the surface of glioma cells and vascular endothelial cell of the blood brain barrier, was chosen as the targeted ligand to construct the targeted delivery system Lf@GO@Fe3O4 through EDC/NHS chemistry...
August 1, 2017: Materials Science & Engineering. C, Materials for Biological Applications
https://www.readbyqxmd.com/read/28530806/photoluminescent-hybrids-of-cellulose-nanocrystals-and-carbon-quantum-dots-as-cytocompatible-probes-for-in-vitro-bioimaging
#13
Jiaqi Guo, Dongfei Liu, Ilari Filpponen, Leena-Sisko Johansson, Jani-Markus Malho, Sakeena Quraishi, Falk Liebner, Hélder A Santos, Orlando J Rojas
We present an approach to construct biocompatible and photoluminescent hybrid materials comprised of carbon quantum dots (CQDs) and TEMPO-oxidized cellulose nanocrystals (TO-CNCs). First, the amino-functionalized carbon quantum dots (NH2-CQDs) were synthesized using a simple microwave method, and the TO-CNCs were prepared by hydrochloric acid (HCl) hydrolysis followed by TEMPO-mediated oxidation. The conjugation of NH2-CQDs and TO-CNCs was conducted via carbodiimide-assisted coupling chemistry. The synthesized TO-CNC@CQD hybrid nanomaterials were characterized using X-ray photoelectron spectroscopy, cryo-transmittance electron microscopy, confocal microscopy, and fluorescence spectroscopy...
June 15, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28530197/green-fabricated-cuo-nanobullets-via-olea-europaea-leaf-extract-shows-auspicious-antimicrobial-potential
#14
Qaisar Maqbool, Sidra Iftikhar, Mudassar Nazar, Fazal Abbas, Asif Saleem, Talib Hussain, Rizwan Kausar, Sadaf Anwaar, Nyla Jabeen
In present investigation, copper oxide (CuO) nanostructures have been prepared via green chemistry. Olea europaea leaf extract act as strong chelating agent for tailoring physical as well as bio-medical characteristics of CuO at the nano-size. Physical characterisation such as scanning electron microscope analysis depicts the formation of homogenised spherical shape nanoparticles (NPs) with average size of 42 nm. X-ray diffraction and Fourier transform infrared spectroscopy further confirmed the crystalline pure phase and monoclinic structure...
June 2017: IET Nanobiotechnology
https://www.readbyqxmd.com/read/28530092/fibroblast-cytophilic-and-hela-cytotoxic-dual-function-carbon-nanoribbon-network-platform
#15
A K M Rezaul Haque Chowdhury, Bo Tan, Krishnan Venkatakrishnan
Carbon nanomaterials have emerged as a promising material in cancer diagnosis and therapy. Carbon nanomaterials/nanostructures (C-C molecular structure) act as a carrier/skeleton and require further surface modification through functionalization with chemicals or biomolecules to attain cell response. We report the synthesis of a novel carbon nanoribbon network (CNRN) platform that possesses a combination of C-C and C-O bond architecture. The bioactive CNRN showed enhanced ability for cell adhesion. Most importantly, it induced opposite cell responses from healthy cells and cancerous cells, cytophilic to fibroblasts but cytotoxic to HeLa cells...
May 31, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28526899/electricity-generation-from-real-industrial-wastewater-using-a-single-chamber-air-cathode-microbial-fuel-cell-with-an-activated-carbon-anode
#16
Hend Omar Mohamed, M Obaid, Enas Taha Sayed, Yang Liu, Jinpyo Lee, Mira Park, Nasser A M Barakat, Hak Yong Kim
This study introduces activated carbon (AC) as an effective anode for microbial fuel cells (MFCs) using real industrial wastewater without treatment or addition of external microorganism mediators. Inexpensive activated carbon is introduced as a proper electrode alternative to carbon cloth and carbon paper materials, which are considered too expensive for the large-scale application of MFCs. AC has a porous interconnected structure with a high bio-available surface area. The large surface area, in addition to the high macro porosity, facilitates the high performance by reducing electron transfer resistance...
May 19, 2017: Bioprocess and Biosystems Engineering
https://www.readbyqxmd.com/read/28524852/surface-chemistry-governs-cellular-tropism-of-nanoparticles-in-the-brain
#17
Eric Song, Alice Gaudin, Amanda R King, Young-Eun Seo, Hee-Won Suh, Yang Deng, Jiajia Cui, Gregory T Tietjen, Anita Huttner, W Mark Saltzman
Nanoparticles are of long-standing interest for the treatment of neurological diseases such as glioblastoma. Most past work focused on methods to introduce nanoparticles into the brain, suggesting that reaching the brain interstitium will be sufficient to ensure therapeutic efficacy. However, optimized nanoparticle design for drug delivery to the central nervous system is limited by our understanding of their cellular deposition in the brain. Here, we investigated the cellular fate of poly(lactic acid) nanoparticles presenting different surface chemistries, after administration by convection-enhanced delivery...
May 19, 2017: Nature Communications
https://www.readbyqxmd.com/read/28524847/an-in-vivo-strategy-to-counteract-post-administration-anticoagulant-activity-of-azido-warfarin
#18
Sylvain Ursuegui, Marion Recher, Wojciech Krężel, Alain Wagner
Drugs, usually long acting and metabolically stable molecules, might be the source of adverse effects triggered by complex drug interactions, anaphylaxis and drug-induced coagulopathy. To circumvent this growing drug safety issue, we herein investigate the opportunity offered by bio-orthogonal chemistry for in vivo drug neutralization. We design a small-molecule anticoagulant drug (Warfarin) containing an azide group that acts as a safety pin. It allows drug deactivation and restoration of physiological coagulation via in vivo click reaction with a suitable cyclooctyne-based neutralizing agent...
May 19, 2017: Nature Communications
https://www.readbyqxmd.com/read/28522160/complete-genome-of-a-metabolically-diverse-marine-bacterium-shewanella-japonica-kctc-22435-t
#19
Kyung Mo Kim, Hanna Choe, Byung Kwon Kim, Arshan Nasir
Shewanella japonica KCTC 22435(T) is a facultatively anaerobic, Gram-negative, mesophilic, rod-shaped bacterium isolated from sea water at the Pacific Institute of Bio-organic Chemistry of the Marine Experimental Station, Troitza Bay, Gulf of Peter the Great, Russia. Here, we report the complete genome of S. japonica KCTC 22435(T), which consists of 4,975,677bp (G+C content of 40.80%) with a single chromosome, 4036 protein-coding genes, 97 tRNAs and 8 rRNA operons. Genes detected in the genome reveal that the strain possesses a type II secretion system, cytochrome c family proteins with various numbers of heme-binding motifs, and metabolic pathways for utilizing diverse carbon sources, supporting the potential of KCTC 22435(T) to generate electricity in salinity culture conditions...
May 15, 2017: Marine Genomics
https://www.readbyqxmd.com/read/28522008/chitosan-chondroitin-sulfate-hydrogels-prepared-in-hmim-hso4-ionic-liquid
#20
Cátia S Nunes, Kessily B Rufato, Paulo R Souza, Elizângela A M S de Almeida, Michael J V da Silva, Débora B Scariot, Celso V Nakamura, Fernanda A Rosa, Alessandro F Martins, Edvani C Muniz
[Hmim][HSO4] ionic liquid (IL) and bio-renewable sources as chitosan (CHT) and chondroitin sulfate (CS) were used to yield hydrogel-based materials (CHT/CS). The use of IL to solubilize both polysaccharides was considered an innovative way based on "green chemistry" principle, aiming the production of CHT/CS blended systems. CHT/CS hydrogels were carried out in homogeneous medium from short dissolution times. The hydrogels were characterized and achieved with excellent stabilities (in the 1.2-10pH range), larger swelling capacities, as well as devoid of cytotoxicity towards the normal VERO and diseased HT29 cells...
August 15, 2017: Carbohydrate Polymers
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