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https://www.readbyqxmd.com/read/29793215/in-silico-insight-into-voltage-gated-sodium-channel-1-7-inhibition-for-anti-pain-drug-discovery
#1
Mingxing Wang, Wei Li, Ying Wang, Yongbo Song, Jian Wang, Maosheng Cheng
Studies on human genetics have implicated the voltage-gated sodium channel Nav1.7 as an appealing target for the treatment of pain. In this study, we put forward a ligand-based pharmacophore for the first time, which was generated by a set of multiple chemical scaffolds including sulfonamide and non-sulfonamide derivatives and consisted of four chemical features: an aromatic ring, a hydrophobic group and two hydrogen acceptors. The active cavity was divided into three regions according to the properties of the amino acids surrounded and was used for the docking of 16 known active inhibitors...
May 18, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793214/balanced-design-for-the-feasible-super-rocket-fuels-a-first-principle-study-on-gauche-chn-7-and-chn-3
#2
Tao Yu, Maohua Lin, Bo Wu, Jintian Wang, Chi-Tay Tsai
On the basis of the framework of cubic gauche nitrogen (cg-N), six one-eighth methanetriyl groups (>CH-) substitutes and fifteen one-fourth >CH- substitutes were optimized using the first-principle calculations based on density functional theory (DFT). Both one-eighth and one-fourth substitutes still keep the gauche structures with the simple formula CHN7 and CHN3 , respectively. The most thermodynamic stable gauche CHN7 and CHN3 are P21 qtg-C2 H2 N14 I and P21 qtg-C4 H4 N12 III, respectively. No probability density of C-C single bonds and high probability densities of C-N-C structures were found in the two substitutes...
May 16, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793211/synthesis-and-evaluation-of-novel-triazolyl-quinoline-derivatives-as-potential-antileishmanial-agents
#3
Akanksha Upadhyay, Pragati Kushwaha, Sampa Gupta, Ranga Prasad Dodda, Karthik Ramalingam, Ruchir Kant, Neena Goyal, Koneni V Sashidhara
The high potential of quinoline containing natural products and their derivatives in medicinal chemistry led us to discover novel series of 25 compounds for the development of new antileishmanial agents. A series of triazolyl 2-methyl-4-phenylquinoline-3-carboxylate derivatives has been synthesized via click chemistry inspired molecular hybridization approach and evaluated against Leishmania donovani. Most of the screened derivatives exhibited significant in vitro anti-leishmanial activity against promastigote (IC50 ranging from 2...
May 12, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29793210/polypharmacological-profile-of-1-2-dihydro-2-oxo-pyridine-3-carboxamides-in-the-endocannabinoid-system
#4
Andrea Chicca, Chiara Arena, Simone Bertini, Francesca Gado, Elena Ciaglia, Mario Abate, Maria Digiacomo, Margherita Lapillo, Giulio Poli, Maurizio Bifulco, Marco Macchia, Tiziano Tuccinardi, Jürg Gertsch, Clementina Manera
The endocannabinoid system (ECS) represents one of the major neuromodulatory systems involved in different physiological and pathological processes. Multi-target compounds exert their activities by acting via multiple mechanisms of action and represent a promising pharmacological modulation of the ECS. In this work we report 4-substituted and 4,5-disubstituted 1,2-dihydro-2-oxo-pyridine-3-carboxamide derivatives with a broad spectrum of affinity and functional activity towards both cannabinoid receptors and additional effects on the main components of the ECS...
May 14, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29793209/effect-of-thermal-pretreatment-on-chemical-composition-physical-structure-and-biogas-production-kinetics-of-wheat-straw
#5
Asad Ayub Rajput, Zeshan, Chettiyappan Visvanathan
Hard lignocellulosic structure of wheat straw is the main hindrance in its anaerobic digestion. Thus, a laboratory scale batch experiment was conducted to study the effect of thermal pretreatment on anaerobic digestion of wheat straw. For this purpose, different thermal pretreatment temperatures of 120, 140, 160 and 180 °C were studied and the results were compared with raw wheat straw. Significant differences in biogas production were observed at temperature higher than 160 °C. Highest biogas yield of 615 Nml/gVS and volatile solids reduction of 69% was observed from wheat straw pretreated at 180 °C...
May 21, 2018: Journal of Environmental Management
https://www.readbyqxmd.com/read/29793192/how-did-older-adults-respond-to-challenges-after-an-earthquake-results-from-a-qualitative-study-in-iran
#6
Shokoufeh Ahmadi, Hamidreza Khankeh, Robab Sahaf, Asghar Dalvandi, Seyed Ali Hosseini, Fardin Alipour
OBJECTIVES: In many areas, natural disasters are a major challenge for life and property of people. Earthquake is one of the most devastating natural disasters. This study aimed to explore how older adults responded to challenges after the earthquake in Iran. METHODS: This study was based on qualitative analysis. Data were collected through in-depth and semi-structured interviews. 29 participants including 18 older adult survivors of the earthquake-stricken areas, four lay caregivers, and three health professionals in disasters, one social worker, two relief worker and one disaster psychologist were interviewed...
May 17, 2018: Archives of Gerontology and Geriatrics
https://www.readbyqxmd.com/read/29793181/exogenously-applied-spermidine-alleviates-photosynthetic-inhibition-under-drought-stress-in-maize-zea-mays-l-seedlings-associated-with-changes-in-endogenous-polyamines-and-phytohormones
#7
Lijie Li, Wanrong Gu, Jing Li, Congfeng Li, Tenglong Xie, Danyang Qu, Yao Meng, Caifeng Li, Shi Wei
Drought stress (DS) is a major environmental factor limiting plant growth and crop productivity worldwide. It has been established that exogenous spermidine (Spd) stimulates plant tolerance to DS. The effects of exogenous Spd on plant growth, photosynthetic performance, and chloroplast ultrastructure as well as changes in endogenous polyamines (PAs) and phytohormones were investigate in DS-resistant (Xianyu 335) and DS-sensitive (Fenghe 1) maize seedlings under well-watered and DS treatments. Exogenous Spd alleviated the stress-induced reduction in growth, photosynthetic pigment content, photosynthesis rate (Pn ) and photochemical quenching (qP ) parameters, including the maximum photochemistry efficiency of photosystem II (PSII) (Fv /Fm ), PSII operating efficiency (ФPSII), and qP coefficient...
May 15, 2018: Plant Physiology and Biochemistry: PPB
https://www.readbyqxmd.com/read/29793160/water-footprint-characteristic-of-less-developed-water-rich-regions-case-of-yunnan-china
#8
Yiying Qian, Huijuan Dong, Yong Geng, Shaozhuo Zhong, Xu Tian, Yanhong Yu, Yihui Chen, Dana Avery Moss
Rapid industrialization and urbanization pose pressure on water resources in China. Virtual water trade proves to be an increasingly useful tool in water stress alleviation for water-scarce regions, while bringing opportunities and challenges for less developed water-rich regions. In this study, Yunnan, a typical province in southwest China, was selected as the case study area to explore its potential in socio-economic development in the context of water sustainability. Both input-output analysis and structural decomposition analysis on Yunnan's water footprint for the period of 2002-2012 were performed at not only an aggregated level but also a sectoral level...
March 30, 2018: Water Research
https://www.readbyqxmd.com/read/29793144/structural-confirmation-and-spectroscopic-study-of-a-biomolecule-norepinephrine
#9
T Yadav, V Mukherjee
The present work deals with the conformational and vibrational spectroscopic study of an important bio-molecule named norepinephrine in gas phase. The FTIR and FTRaman spectrum of norepinephrine in amorphous form were recorded in wavenumber range 4000-400 cm-1 and 4000-50 cm-1 respectively. We have investigated twenty-seven stable conformational structures of norepinephrine molecule. All the calculations have been done using Density Functional Theory with exchange functional B3LYP incorporated with the 6-31++G(d, p) basis set...
May 21, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29793140/effectiveness-of-a-voluntary-family-befriending-service-a-mixed-methods-evaluation-using-the-donabedian-model
#10
S V Gentry, E F J Powers, N Azim, M Maidrag
OBJECTIVES: Voluntary befriending schemes operate in many countries, promoting public health by supporting vulnerable individuals and families. Use of third sector and voluntary services to complement health and social care provision is increasingly important globally in the context of economic and demographic challenges, but the evidence base around such collaborations is limited. This article reports the results of operational evaluation research seeking to use robust routine work to generate transferable findings for use by those commissioning and providing services...
May 21, 2018: Public Health
https://www.readbyqxmd.com/read/29793137/3-o-sulfation-of-heparin-leads-to-hepatotropism-and-longer-circulatory-half-life
#11
Colton M Miller, Yongmei Xu, Katrina M Kudrna, Blake E Hass, Brianna M Kellar, Andrew W Egger, Jian Liu, Edward N Harris
INTRODUCTION: Heparins are common blood anticoagulants that are critical for many surgical and biomedical procedures used in modern medicine. In contrast to natural heparin derived from porcine gut mucosa, synthetic heparins are homogenous by mass, polymer length, and chemistry. MATERIALS & METHODS: Stable cell lines expressing the human and mouse Stabilin receptors were used to evaluate endocytosis of natural and synthetic heparin. We chemoenzymatically produced synthetic heparin consisting of 12 sugars (dodecamers) containing 14 sulfate groups resulting in a non-3-O sulfated structure (n12mer)...
May 17, 2018: Thrombosis Research
https://www.readbyqxmd.com/read/29793116/patterns-of-invasive-growth-in-malignant-gliomas-the-hippocampus-emerges-as-an-invasion-spared-brain-region
#12
Awais A Mughal, Lili Zhang, Artem Fayzullin, Andres Server, Yuping Li, Yingxi Wu, Rainer Glass, Torstein Meling, Iver A Langmoen, Trygve B Leergaard, Einar O Vik-Mo
BACKGROUND: Widespread infiltration of tumor cells into surrounding brain parenchyma is a hallmark of malignant gliomas, but little data exist on the overall invasion pattern of tumor cells throughout the brain. METHODS: We have studied the invasive phenotype of malignant gliomas in two invasive mouse models and patients. Tumor invasion patterns were characterized in a patient-derived xenograft mouse model using brain-wide histological analysis and magnetic resonance (MR) imaging...
May 21, 2018: Neoplasia: An International Journal for Oncology Research
https://www.readbyqxmd.com/read/29793110/remembrance-of-inferences-past-amortization-in-human-hypothesis-generation
#13
Ishita Dasgupta, Eric Schulz, Noah D Goodman, Samuel J Gershman
Bayesian models of cognition assume that people compute probability distributions over hypotheses. However, the required computations are frequently intractable or prohibitively expensive. Since people often encounter many closely related distributions, selective reuse of computations (amortized inference) is a computationally efficient use of the brain's limited resources. We present three experiments that provide evidence for amortization in human probabilistic reasoning. When sequentially answering two related queries about natural scenes, participants' responses to the second query systematically depend on the structure of the first query...
May 21, 2018: Cognition
https://www.readbyqxmd.com/read/29793107/biofiltration-of-methane-using-hybrid-mixtures-of-biochar-lava-rock-and-compost
#14
Helen La, J Patrick A Hettiaratchi, Gopal Achari, Tobin J Verbeke, Peter F Dunfield
Using hybrid packing materials in biofiltration systems takes advantage of both the inorganic and organic properties offered by the medium including structural stability and a source of available nutrients, respectively. In this study, hybrid mixtures of compost with either lava rock or biochar in four different mixture ratios were compared against 100% compost in a methane biofilter with active aeration at two ports along the height of the biofilter. Biochar outperformed lava rock as a packing material by providing the added benefit of participating in sorption reactions with CH4 ...
May 21, 2018: Environmental Pollution
https://www.readbyqxmd.com/read/29793100/the-still-uncertain-identity-of-the-channel-forming-unit-s-of-the-mitochondrial-permeability-transition-pore
#15
REVIEW
Christopher P Baines, Manuel Gutiérrez-Aguilar
Mitochondria from different organisms can undergo a sudden process of inner membrane unselective leakiness to molecules known as the mitochondrial permeability transition (MPT). This process has been studied for nearly four decades and several proteins have been claimed to constitute, or at least regulate the usually inactive pore responsible for this transition. However, no protein candidate proposed as the actual pore-forming unit has passed rigorous gain- or loss-of-function genetic tests. Here we review evidence for -and against- putative channel-forming components of the MPT pore...
May 16, 2018: Cell Calcium
https://www.readbyqxmd.com/read/29793098/evaluation-of-analgesic-and-anti-inflammatory-activities-of-rubia-cordifolia-l-by-spectrum-effect-relationships
#16
REVIEW
Cai-Hong Shen, Cui-Ting Liu, Xiao-Juan Song, Wei-Ya Zeng, Xiao-Ying Lu, Zuo-Liang Zheng, Jie-Pan, Ruo-Ting Zhan, Ping-Yan
The objective of the current work was to evaluate the spectrum-effect relationships between high-performance liquid chromatography fingerprints and analgesic and anti-inflammatory effects of Rubia cordifolia L. extract (RCE), and to identify active components of RCE. Chemical fingerprints of ten batches of RC from various sources were obtained by HPLC, and similarity and hierarchical clustering analyses were carried out. Pharmacodynamic assays were performed in adjuvant-induced arthritis rat model to assess the analgesic and anti-inflammatory properties of RCE...
May 17, 2018: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
https://www.readbyqxmd.com/read/29793096/segmentation-of-histological-images-and-fibrosis-identification-with-a-convolutional-neural-network
#17
Xiaohang Fu, Tong Liu, Zhaohan Xiong, Bruce H Smaill, Martin K Stiles, Jichao Zhao
Segmentation of histological images is one of the most crucial tasks for many biomedical analyses involving quantification of certain tissue types, such as fibrosis via Masson's trichrome staining. However, challenges are posed by the high variability and complexity of structural features in such images, in addition to imaging artifacts. Further, the conventional approach of manual thresholding is labor-intensive, and highly sensitive to inter- and intra-image intensity variations. An accurate and robust automated segmentation method is of high interest...
May 16, 2018: Computers in Biology and Medicine
https://www.readbyqxmd.com/read/29793090/anti-haemostatic-compounds-from-the-vampire-snail-cumia-reticulata-molecular-cloning-and-in-silico-structure-function-analysis
#18
Maria Vittoria Modica, Jonathan Reinoso Sánchez, Andrea Pasquadibisceglie, Marco Oliverio, Paolo Mariottini, Manuela Cervelli
Blood-feeding animals are known for their ability to produce bioactive compounds to impair haemostasis and suppress pain perception in the host. These compounds are extremely appealing for pharmacological development since they are generally very effective and specific for their molecular target. A preliminary RNA-Seq based characterization of the secretion from salivary and mid-oesophageal tissues of the vampire snail Cumia reticulata, revealed a complex mixture of feeding-related transcripts with potential anaesthetic and anticoagulant action...
May 16, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29793073/bubble-generating-polymersomes-loaded-with-both-indocyanine-green-and-doxorubicin-for-effective-chemotherapy-combined-with-photothermal-therapy
#19
Dunwan Zhu, Fan Fan, Chenlu Huang, Zhiming Zhang, Yu Qin, Li Lu, Hai Wang, Xu Jin, Hanxue Zhao, Hu Yang, Chao Zhang, Jun Yang, Zhipeng Liu, Hongfan Sun, Xigang Leng, Deling Kong, Linhua Zhang
The combination of chemotherapy and photothermaltherapy (PTT) via stimuli-responsive nanovesicles has great potential in tumor treatment. In the present study, bubble-generating polymersomes, which can generate bubbles in response to low pH or hyperthermia, were fabricated to simultaneously encapsulate chemotherapeutic drug and photosensitizing agent for the synergistic chemo-photothermal tumor therapy. Photosensitizer indocyanine green (ICG) was encapsulated into the bilayer of polymersomes formed by amphiphilic triblock copolymer PCL8000 -PEG8000 -PCL8000 through thin film re-hydration method, while chemotherapeutic doxorubicin (DOX) was loaded into the hydrophilic lumen using a transmembrane ammonium bicarbonate gradient loading procedure...
May 21, 2018: Acta Biomaterialia
https://www.readbyqxmd.com/read/29793060/a-computational-framework-for-the-detection-of-subcortical-brain-dysmaturation-in-neonatal-mri-using-3d-convolutional-neural-networks
#20
Rafael Ceschin, Alexandria Zahner, William Reynolds, Jenna Gaesser, Giulio Zuccoli, Cecilia W Lo, Vanathi Gopalakrishnan, Ashok Panigrahy
Deep neural networks are increasingly being used in both supervised learning for classification tasks and unsupervised learning to derive complex patterns from the input data. However, the successful implementation of deep neural networks using neuroimaging datasets requires adequate sample size for training and well-defined signal intensity based structural differentiation. There is a lack of effective automated diagnostic tools for the reliable detection of brain dysmaturation in the neonatal period, related to small sample size and complex undifferentiated brain structures, despite both translational research and clinical importance...
May 21, 2018: NeuroImage
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