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https://www.readbyqxmd.com/read/28107751/molecular-modeling-study-of-cp-690550-derivatives-as-jak3-kinase-inhibitors-through-combined-3d-qsar-molecular-docking-and-dynamics-simulation-techniques
#1
Jing Li Wang, Li Ping Cheng, Tian Chi Wang, Wei Deng, Fan Hong Wu
To develop more potent JAK3 kinase inhibitors, a series of CP-690550 derivatives were investigated using combined molecular modeling techniques, such as 3D-QSAR, molecular docking and molecular dynamics (MD). The leave-one-out correlation (q(2)) and non-cross-validated correlation coefficient (r(2)) of the best CoMFA model are 0.715 and 0.992, respectively. The q(2) and r(2) values of the best CoMSIA model are 0.739 and 0.995, respectively. The steric, electrostatic, and hydrophobic fields played important roles in determining the inhibitory activity of CP-690550 derivatives...
January 4, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28107744/sensitive-detection-of-t4-polynucleotide-kinase-activity-based-on-multifunctional-magnetic-probes-and-polymerization-nicking-reactions-mediated-hyperbranched-rolling-circle-amplification
#2
Xia Li, Xiaowen Xu, Juan Song, Qingwang Xue, Chenzhong Li, Wei Jiang
T4 polynucleotide kinase (PNK) plays critical roles in regulating DNA phosphorylation modes during the repair of DNA lesions. The aberrant activity of T4 PNK has been proven to be associated with a variety of human pathologies. Sensitive detection of T4 PNK activity is critical to both clinical diagnosis and therapeutics. Herein, a background-eliminated fluorescence assay for sensitive detection of T4 PNK activity has been developed by multifunctional magnetic probes and polymerization nicking reactions mediated hyperbranched rolling circle amplification (HRCA)...
January 12, 2017: Biosensors & Bioelectronics
https://www.readbyqxmd.com/read/28107703/how-universal-is-coverage-and-access-to-diagnosis-and-treatment-for-chagas-disease-in-colombia-a-health-systems-analysis
#3
Zulma M Cucunubá, Jennifer M Manne-Goehler, Diana Díaz, Pierre Nouvellet, Oscar Bernal, Andrea Marchiol, María-Gloria Basáñez, Lesong Conteh
Limited access to Chagas disease diagnosis and treatment is a major obstacle to reaching the 2020 World Health Organization milestones of delivering care to all infected and ill patients. Colombia has been identified as a health system in transition, reporting one of the highest levels of health insurance coverage in Latin America. We explore if and how this high level of coverage extends to those with Chagas disease, a traditionally marginalised population. Using a mixed methods approach, we calculate coverage for screening, diagnosis and treatment of Chagas...
January 4, 2017: Social Science & Medicine
https://www.readbyqxmd.com/read/28107662/a-simple-and-powerful-co-delivery-system-based-on-ph-responsive-metal-organic-frameworks-for-enhanced-cancer-immunotherapy
#4
Fei Duan, Xiaochen Feng, Xinjian Yang, Wentong Sun, Yi Jin, Huifang Liu, Kun Ge, Zhenhua Li, Jinchao Zhang
Tumor-associated antigens (TAAs)-loaded nanoparticles are able to be actively internalized by antigen-presenting cells (APCs) and have shown promising potential in cancer immunotherapy. However, current TAAs delivery strategy exhibits limitations of complicated synthesis process, low loading efficiency and inefficient CD8(+) cytotoxic T lymphocyte activation leading to unsatisfactory therapeutic effect. Thus, the construction of novel TAAs-delivery systems for enhanced cancer therapy is highly desirable. In this work, we fabricated a very simple yet powerful antigens-delivery system for cancer immunotherapy based-on pH-responsive metal-organic frameworks (MOFs) with size about 30 nm...
January 11, 2017: Biomaterials
https://www.readbyqxmd.com/read/28107576/non-invasive-anaesthetic-methods-for-dermatological-laser-procedures-a-systematic-review
#5
REVIEW
K Greveling, E P Prens, L Liu, M B A van Doorn
Pain is a common side-effect of dermatological laser procedures. Non-invasive anaesthetic drugs and anaesthetic procedures can be used to provide pain relief and increase patient satisfaction and treatment efficacy. However, it remains unclear which method provides the best pain relief. The objective of this systematic review was therefore to assess the efficacy and safety of non-invasive anaesthetic methods during dermatological laser procedures. A systematic literature search was conducted. Randomized and non-randomized controlled clinical trials (RCTs and CCTs) were included...
January 20, 2017: Journal of the European Academy of Dermatology and Venereology: JEADV
https://www.readbyqxmd.com/read/28107379/experimental-and-in-silico-investigation-of-anti-microbial-activity-of-1-chloro-2-isocyanatoethane-derivatives-of-thiomorpholine-piperazine-and-morpholine
#6
Charles O Nwuche, Oguejiofo T Ujam, Akachukwu Ibezim, Ifeoma B Ujam
The Antibiogram properties of 1-chloro-2-isocyanatoethane derivatives of thiomorpholine (CTC), piperazine (CPC) and morpholine (CMC) were evaluated by the approved agar well diffusion, the minimum inhibitory concentration (MIC) and in silico techniques. A total of fourteen microbial cultures consisting of ten bacteria and four yeast strains were used in the biological study while affinity of the compounds for DNA gyrase, a validated antibacterial drug target, was investigated by docking method. Results indicate that both thiomorpholine and piperazine had zero activity against the Gram negative organisms tested...
2017: PloS One
https://www.readbyqxmd.com/read/28107206/nanoparticle-on-mirror-cavity-modes-for-huge-and-tunable-plasmonic-field-enhancement
#7
Yu Huang, Lingwei Ma, Jianghao Li, Zhengjun Zhang
We carefully present a numerical study of the nanoparticle (NP) faceting, highlighting the great influence of small morphological changes of the NP-mirror cavities on the near-field enhancement in the nanoparticle-on-mirror (NPOM) system. By 3D finite element method (FEM) plasmon mapping, the active transverse cavity modes can be confirmed. For the dominant mode, we have found that by increasing the facet width, the resonance can be tuned linearly to the red with little decrease of the peak near-field intensity...
January 20, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28107013/quaternary-n-2-pyridyl-dabco-salts-one-pot-in-situ-formation-from-pyridine-n-oxides-and-reactions-with-nucleophiles-a-mild-and-selective-route-to-substituted-n-2-pyridyl-n-ethylpiperazines
#8
Dmitry I Bugaenko, Marina A Yurovskaya, Alexander V Karchava
The N-(2-pyridyl)-N'-ethylpiperazines are important structural motifs in several medicinally relevant compounds. Known synthetic methods toward these structures are multistep and generally based on the SNAr-chemistry; their applicability is significantly limited to substrates containing electron-withdrawing groups. Here we describe a new methodology for a rapid and modular access to this privileged scaffold. Importantly, the developed protocol proved to be very general and efficient for the substrates containing substituents of different electronic nature...
January 20, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28106856/green-synthesis-and-characterization-of-palladium-nanoparticles-using-origanum-vulgare-l-extract-and-their-catalytic-activity
#9
Mohammed Rafi Shaik, Zuhur Jameel Qandeel Ali, Mujeeb Khan, Mufsir Kuniyil, Mohamed E Assal, Hamad Z Alkhathlan, Abdulrahman Al-Warthan, Mohammed Rafiq H Siddiqui, Merajuddin Khan, Syed Farooq Adil
The synthesis of Palladium (Pd) nanoparticles by green methods has attracted remarkable attention in recent years because of its superiority above chemical approaches, owing to its low cost and ecological compatibility. In this present work, we describe a facile and environmentally friendly synthesis of Pd nanoparticles (Pd NPs) using an aqueous extract of aerial parts of Origanum vulgare L. (OV) as a bioreductant. This plant is available in many parts of the world as well as in Saudi Arabia and is known to be a rich source of phenolic components, a feature we fruitfully utilized in the synthesis of Pd NPs, using various concentrations of plant extracts...
January 19, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106830/-188-re-v-nitrido-radiopharmaceuticals-for-radionuclide-therapy
#10
REVIEW
Alessandra Boschi, Petra Martini, Licia Uccelli
The favorable nuclear properties of rhenium-188 for therapeutic application are described, together with new methods for the preparation of high yield and stable (188)Re radiopharmaceuticals characterized by the presence of the nitride rhenium core in their final chemical structure. (188)Re is readily available from an (188)W/(188)Re generator system and a parallelism between the general synthetic procedures applied for the preparation of nitride technetium-99m and rhenium-188 theranostics radiopharmaceuticals is reported...
January 19, 2017: Pharmaceuticals
https://www.readbyqxmd.com/read/28106822/red-fruits-extraction-of-antioxidants-phenolic-content-and-radical-scavenging-determination-a-review
#11
REVIEW
Gádor-Indra Hidalgo, María Pilar Almajano
Red fruits, as rich antioxidant foods, have gained over recent years capital importance for consumers and manufacturers. The industrial extraction of the phenolic molecules from this source has been taking place with the conventional solvent extraction method. New non-conventional extraction methods have been devised as environmentally friendly alternatives to the former method, such as ultrasound, microwave, and pressure assisted extractions. The aim of this review is to compile the results of recent studies using different extraction methodologies, identify the red fruits with higher antioxidant activity, and give a global overview of the research trends regarding this topic...
January 19, 2017: Antioxidants (Basel, Switzerland)
https://www.readbyqxmd.com/read/28106809/new-phenylpropanoid-and-coumarin-glycosides-from-the-stems-of-hydrangea-paniculata-sieb
#12
Jie Ma, Chuang-Jun Li, Jing-Zhi Yang, Hua Sun, Dong-Ming Zhang
A new phenylpropanoid glycoside (1), and two new coumarin glycosides (2, 3), together with two known compounds (4, 5), have been isolated from the stems of Hydrangea paniculata Sieb. Their structures have been determined by spectroscopic and chemical methods. Furthermore, compound 1 (50 μM) exhibited significant hepatoprotective activity against N-acetyl-p-aminophenol (APAP)-induced HepG2 cell damage in vitro assays.
January 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106808/anti-fatigue-effects-of-the-unique-polysaccharide-marker-of-dendrobium-officinale-on-balb-c-mice
#13
Wei Wei, Zhi-Peng Li, Tong Zhu, Hau-Yee Fung, Tin-Long Wong, Xin Wen, Dik-Lung Ma, Chung-Hang Leung, Quan-Bin Han
Dendrobium officinale extract shows potent anti-fatigue effects; however, the active substance responsible for these effects remains undetermined. A glucomannan with a huge molecular size of 730 kDa, called DOP, was identified as the unique authentication marker of this expensive herb. DOP exhibited immunomodulating effects on macrophages and lymphocytes in our previous study. Clinical reports also showed that people with fatigue syndrome have a disturbed immune system. Because DOP is the unique and dominant component of D...
January 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106803/opportunistic-capacity-based-resource-allocation-for-chunk-based-multi-carrier-cognitive-radio-sensor-networks
#14
Jie Huang, Xiaoping Zeng, Xin Jian, Xiaoheng Tan, Qi Zhang
The spectrum allocation for cognitive radio sensor networks (CRSNs) has received considerable research attention under the assumption that the spectrum environment is static. However, in practice, the spectrum environment varies over time due to primary user/secondary user (PU/SU) activity and mobility, resulting in time-varied spectrum resources. This paper studies resource allocation for chunk-based multi-carrier CRSNs with time-varied spectrum resources. We present a novel opportunistic capacity model through a continuous time semi-Markov chain (CTSMC) to describe the time-varied spectrum resources of chunks and, based on this, a joint power and chunk allocation model by considering the opportunistically available capacity of chunks is proposed...
January 18, 2017: Sensors
https://www.readbyqxmd.com/read/28106756/inhibitory-effects-of-constituents-from-the-aerial-parts-of-rosmarinus-officinalis-l-on-triglyceride-accumulation
#15
Jian Li, Tiwalade Adegoke Adelakun, Sijian Wang, Jingya Ruan, Shengcai Yang, Xiaoxia Li, Yi Zhang, Tao Wang
Sixteen flavonoids (1-16) including two new ones, named officinoflavonosides A (1) and B (2) were obtained from the aerial parts of Rosmarinus officinalis. Among the known ones, 6, 10, and 13 were isolated from the rosmarinus genus for the first time. Their structures were elucidated by chemical and spectroscopic methods. Moreover, the effects on sodium oleate-induced triglyceride accumulation (TG) in HepG2 cells of the above-mentioned compounds and 16 other isolates (17-32) reported previously to have been obtained in the plant were analyzed...
January 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106745/recent-advances-in-phospholipids-from-colostrum-milk-and-dairy-by-products
#16
REVIEW
Vito Verardo, Ana Maria Gómez-Caravaca, David Arráez-Román, Kasper Hettinga
Milk is one of the most important foods for mammals, because it is the first form of feed providing energy, nutrients and immunological factors. In the last few years, milk lipids have attracted the attention of researchers due to the presence of several bioactive components in the lipid fraction. The lipid fraction of milk and dairy products contains several components of nutritional significance, such as ω-3 and ω-6 polyunsaturated fatty acids, CLA, short chain fatty acids, gangliosides and phospholipids...
January 17, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28106710/banana-passion-fruit-passiflora-mollissima-kunth-l-h-bailey-microencapsulation-phytochemical-composition-and-antioxidant-capacity
#17
Almudena García-Ruiz, Amadeo Girones-Vilaplana, Paola León, Diego A Moreno, Carla M Stinco, Antonio J Meléndez-Martínez, Jenny Ruales
Passiflora mollissima (Kunth) L.H. Bailey is an exotic fruit native to South America, known as taxo in Ecuador. This paper characterizes its flavonoid and carotenoid composition and antioxidant capacity and evaluates the effect of the spray-drying process on its phytochemical composition and antioxidant capacity. A total of 18 flavonoid compounds, nine proanthocyanidins and nine flavan-3-ol monomers, were identified and quantified. Glycosides of (epi)-afzelechin stood out as the most abundant flavonoid. Three carotenoids were identified, with β-carotene having the highest concentration...
January 17, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106668/primidone-inhibits-trpm3-and-attenuates-thermal-nociception-in-vivo
#18
Ute Krügel, Isabelle Straub, Holger Beckmann, Michael Schaefer
The melastatin-related transient receptor potential channel TRPM3 is a nonselective cation channel expressed in nociceptive neurons and activated by heat. Since TRPM3-deficient mice show inflammatory thermal hyperalgesia, pharmacological inhibition of TRPM3 may exert antinociceptive properties. Fluorometric Ca influx assays and a compound library containing approved or clinically tested drugs were used to identify TRPM3 inhibitors. Biophysical properties of channel inhibition were assessed using electrophysiological methods...
January 12, 2017: Pain
https://www.readbyqxmd.com/read/28106472/sample-preparation-for-repeated-measurements-on-a-single-liquid-droplet-using-laser-induced-breakdown-spectroscopy
#19
Violeta Lazic, Roberta Fantoni, Antonio Palucci, Massimiliano Ciaffi
We studied changes in laser-induced breakdown spectroscopy (LIBS) signal intensity with the thickness of a liquid layer placed on a solid substrate, where an easily evaporating methanol sample was used. For a certain optimal liquid film thickness we obtained a manifold increase of the LIBS signal from methanol. Progressive liquid film thinning leads to a reduction and a successive disappearance of laser-induced splashes; the latter condition drastically reduces the sample consumption and allows measurements to be repeated many times on a single liquid droplet...
January 1, 2017: Applied Spectroscopy
https://www.readbyqxmd.com/read/28106379/sustainable-release-of-vancomycin-from-silk-fibroin-nanoparticles-for-treating-severe-bone-infections-in-a-rat-tibia-osteomyelitis-model
#20
Negar Hassani Besheli, Fatemeh Mottaghitalab, Masoud Eslami, Mahdi Gholami, Subhas C Kundu, David L Kaplan, Mehdi Farokhi
The successful treatment of bone infections is a major challenge in the field of orthopedics. There are some common methods for treating bone infections, including systemic antibiotic administration, local non-degradable drug vehicles, and surgical debridement and each of these approaches has advantages and disadvantages. In the present study, the antibiotic vancomycin (VANCO) was loaded in silk fibroin nanoparticles (SFNPs) and the complexes were then entrapped in silk scaffolds to form sustained drug delivery systems...
January 20, 2017: ACS Applied Materials & Interfaces
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