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https://www.readbyqxmd.com/read/28822273/ligand-binding-characterization-of-simulated-%C3%AE-adrenergic-like-octopamine-receptor-in-schistocerca-gregaria-via-progressive-structure-simulation
#1
Hui-Meng Lu, Xiao-Li Lu, Jia-Hui Zhai, Ren-Bin Zhou, Yan-Li Qin, Jing-Di Li, Chen-Yan Zhang, Jian-Yu Shi
It is important to design insecticides having both low drug resistance and less undesirable toxicity for desert locust control. Specific GPCRs of Schistocerca gregaria, especially β-adrenergic-like octopamine receptor (SgOctβR), can be considered as its potential effective insecticide targets. However, either the unavailability of SgOctβR's structure or the inadequate capability of its sequence lead the development of insecticide for Schistocerca gregaria meets its plateau. To relax this difficulty, this paper develops a promising progressive structure simulation from SgOctβR's sequence, to its predicted structure of SgOctβR in vacuum, to its conformation as well as its complex with endogenous ligand octopamine in a solvent-membrane system...
July 27, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28822161/-synergistic-mechanism-of-traditional-chinese-medicine-based-on-target-combination-of-pept1-and-ppar%C3%AE
#2
Lian-Sheng Qiao, Yan-Kun Chen, Gang-Gang Luo, Fang Lu, Si-Jia Liu, Gong-Yu Li, Yan-Ling Zhang
Synergistic effect is main pharmacological mechanism of traditional Chinese medicine(TCM). The research method based on the key targets combination is an important method to explore the synergistic effect of TCM. Peptide transporter 1 (PepT1) is an essential target for drug uptake into the bloodstream, accounting for about 50% of the total transporter protein content from the small intestine. Peroxisome proliferator-activated receptor α(PPARα) is the lipid-lowering target of fibrates, which have a good hypolipidemic effect by activating PPARα...
June 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28822076/studies-of-the-benzopyran-class-of-selective-cox-2-inhibitors-using-3d-qsar-and-molecular-docking
#3
Dharmendra K Yadav, Saloni, Praveen Sharma, Sanjeev Misra, Harpreet Singh, Ricardo L Mancera, Kang Kim, Cheongyun Jang, Mi-Hyun Kim, Horacio Pérez-Sánchez, Eun Ha Choi, Surendra Kumar
The Gaussian-based 3D-QSAR studies for 58 selective COX-2 (cyclooxygenase-2) inhibitors belonging to benzopyran chemical class were performed. Partial least squares analysis produced statistically significant model with (R training(2)  = 0.866) and predictability (Q training(2)  = 0.66, Q test(2)  = 0.846). The 3D-QSAR model includes steric, electrostatic, hydrophobic, and hydrogen bond acceptor field indicators, whereas the potential field contributions indicate that the steric and hydrophobic features of the molecules play an important role in governing their biological activity...
August 18, 2017: Archives of Pharmacal Research
https://www.readbyqxmd.com/read/28821941/rheumatologic-care-of-nursing-home-residents-with-rheumatoid-arthritis-a-comparison-of-the-year-before-and-after-nursing-home-admission
#4
Andres Luque Ramos, Katinka Albrecht, Angela Zink, Falk Hoffmann
The purpose of this study was to investigate health care for patients with rheumatoid arthritis (RA) before and after admission to nursing homes. Data of a German health insurance fund from persons with diagnostic codes of RA, aged ≥65 years, admitted to a nursing home between 2010 and 2014 and continuously insured 1 year before and after admission were used. The proportion of patients with ≥1 rheumatologist visit and ≥1 prescription of biologic or conventional synthetic disease-modifying antirheumatic drugs (bDMARDs or csDMARDs), glucocorticoids and non-steroidal anti-inflammatory drugs (NSAIDs) in the year before and after admission were calculated...
August 18, 2017: Rheumatology International
https://www.readbyqxmd.com/read/28821850/comparative-metabonomics-of-wenxin-keli-and-verapamil-reveals-differential-roles-of-gluconeogenesis-and-fatty-acid-%C3%AE-oxidation-in-myocardial-injury-protection
#5
Miaomiao Jiang, Qiuying Wang, Jingrui Chen, Yanan Wang, Guanwei Fan, Yan Zhu
Metabonomics/metabolomics is a rapid technology for comprehensive profiling of small molecule metabolites in cells, tissues, or whole organisms, the application of which has led to understanding pathophysiologic mechanisms of cardiometabolic diseases, defining predictive biomarkers for those diseases, and also assessing the efficacious effects of incident drugs. In this study, proton nuclear magnetic resonance (NMR)-based metabonomics was employed to identify the metabolic changes in rat plasma caused by myocardial ischemia-reperfusion injury (MIRI), and to compare the metabolic regulatory differences between traditional Chinese medicine Wenxin Keli (WXKL) and Western medicine verapamil...
August 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28821804/nos2-deficient-mice-with-hypoxic-necrotizing-lung-lesions-predict-outcomes-of-tuberculosis-chemotherapy-in-humans
#6
Martin Gengenbacher, Maria A Duque-Correa, Peggy Kaiser, Stefanie Schuerer, Doris Lazar, Ulrike Zedler, Stephen T Reece, Amit Nayyar, Stewart T Cole, Vadim Makarov, Clifton E Barry Iii, Véronique Dartois, Stefan H E Kaufmann
During active TB in humans a spectrum of pulmonary granulomas with central necrosis and hypoxia exists. BALB/c mice, predominantly used in TB drug development, do not reproduce this complex pathology thereby inaccurately predicting clinical outcome. We found that Nos2 (-/-) mice incapable of NO-production in immune cells as microbial defence uniformly develop hypoxic necrotizing lung lesions, widely observed in human TB. To study the impact of hypoxic necrosis on the efficacy of antimycobacterials and drug candidates, we subjected Nos2 (-/-) mice with TB to monotherapy before or after establishment of human-like pathology...
August 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28821462/ferritin-nanocage-with-intrinsically-disordered-proteins-and-affibody-a-platform-for-tumor-targeting-with-extended-pharmacokinetics
#7
Na Kyeong Lee, Eun Jung Lee, Soyoun Kim, Gi-Hoon Nam, Minwoo Kih, Yeonsun Hong, Cherlhyun Jeong, Yoosoo Yang, Youngro Byun, In-San Kim
Ferritin nanocages are of particular interest as a novel platform for drug and vaccine delivery, diagnosis, biomineralization scaffold and more, due to their perfect and complex symmetry, ideal physical properties, high biocompatibility, low toxicity profiles as well as easy manipulation by genetic or chemical strategies. However, a short half-life is still a hurdle for the translation of ferritin-based nanomedicines into the clinic. Here, we developed a series of rationally designed long circulating ferritin nanocages (LCFNs) with 'Intrinsically Disordered Proteins (IDP)' as a stealth layer for extending the half-life of ferritin nanocages...
August 15, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/28821459/clinical-multi-omics-strategies-for-the-effective-cancer-management
#8
REVIEW
Byong Chul Yoo, Kyung-Hee Kim, Sang Myung Woo, Jae Kyung Myung
Cancer is a global health issue as a multi-factorial complex disease, and early detection and novel therapeutic strategies are required for more effective cancer management. With the development of systemic analytical -omics strategies, the therapeutic approach and study of the molecular mechanisms of carcinogenesis and cancer progression have moved from hypothesis-driven targeted investigations to data-driven untargeted investigations focusing on the integrated diagnosis, treatment, and prevention of cancer in individual patients...
August 15, 2017: Journal of Proteomics
https://www.readbyqxmd.com/read/28821452/pinocembrin-a-novel-histidine-decarboxylase-inhibitor-with-anti-allergic-potential-in-in-vitro
#9
Hamza Hanieh, Villianur Ibrahim Hairul Islam, Subramanian Saravanan, Muthiah Chellappandian, Kessavane Ragul, Arumugam Durga, Kaliyamoorthy Venugopal, Venugopal Senthilkumar, Palanisamy Senthilkumar, Krishnaraj Thirugnanasambantham
Pinocembrin (5, 7- dihydroxy flavanone) is the most abundant chiral flavonoid found in propolis, exhibiting antioxidant, antimicrobial and anti-inflammatory properties. However, the effect of Pinocembrin on allergic response is unexplored. Thus, current study aimed at investigating the effects of Pinocembrin on IgE-mediated allergic response in vitro. A special emphasis was directed toward histidine decarboxylase (HDC) and other pro-allergic and pro-inflammatory mediators. Preliminary studies, using a microbiological model of Klebsiella pneumoniae, provided first evidences that suggest Pinocembrin as a potential thermal stable inhibitor for HDC...
August 15, 2017: European Journal of Pharmacology
https://www.readbyqxmd.com/read/28820955/integration-of-an-in-situ-maldi-based-high-throughput-screening-process-a-case-study-with-receptor-tyrosine-kinase-c-met
#10
Katrin Beeman, Jens Baumgärtner, Manuel Laubenheimer, Karlheinz Hergesell, Martin Hoffmann, Ulrich Pehl, Frank Fischer, Jan-Carsten Pieck
Mass spectrometry (MS) is known for its label-free detection of substrates and products from a variety of enzyme reactions. Recent hardware improvements have increased interest in the use of matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) MS for high-throughput drug discovery. Despite interest in this technology, several challenges remain and must be overcome before MALDI-MS can be integrated as an automated "in-line reader" for high-throughput drug discovery. Two such hurdles include in situ sample processing and deposition, as well as integration of MALDI-MS for enzymatic screening assays that usually contain high levels of MS-incompatible components...
August 1, 2017: SLAS Discovery
https://www.readbyqxmd.com/read/28820533/actinomycetes-still-a-source-of-novel-antibiotics
#11
REVIEW
Olga Genilloud
Covering: 2006 to 2017Actinomycetes have been, for decades, one of the most important sources for the discovery of new antibiotics with an important number of drugs and analogs successfully introduced in the market and still used today in clinical practice. The intensive antibacterial discovery effort that generated the large number of highly potent broad-spectrum antibiotics, has seen a dramatic decline in the large pharma industry in the last two decades resulting in a lack of new classes of antibiotics with novel mechanisms of action reaching the clinic...
August 18, 2017: Natural Product Reports
https://www.readbyqxmd.com/read/28820269/reaction-phenotyping-to-assess-victim-drug-drug-interaction-risks
#12
Li Di
Reaction phenotyping provides critical information regarding the fraction metabolized (fm) of drug candidates. It has become increasingly important in drug discovery and development as it can be used to assess victim drug-drug interaction potential, guide structural modification to reduce fm, inform clinical study design, predict individual variability in pharmacokinetics, and evaluate the impact of genetic polymorphisms. Areas covered: The currently available in vitro and in vivo methods for reaction phenotyping are summarized along with their advantages, limitations and timings for application during the different stages of drug discovery and development...
August 18, 2017: Expert Opinion on Drug Discovery
https://www.readbyqxmd.com/read/28820000/novel-combination-strategies-for-enhancing-efficacy-of-immune-checkpoint-inhibitors-in-the-treatment-of-metastatic-solid-malignancies
#13
Michael J Flynn, James M G Larkin
Immune-checkpoint inhibitor (ICPI) drugs, which include antibodies against CTLA-4, PD-1 and PD-L1, have been shown to induce durable complete responses in a proportion of patients with particular efficacy demonstrated in both the first line and refractory setting in advanced NSCLC and melanoma. However, these drugs remain effective only in a minority of unselected patients. Areas covered: This review will focus on mechanisms of resistance to ICPI and underline the importance of identification of novel predictive markers of responsiveness...
August 18, 2017: Expert Opinion on Pharmacotherapy
https://www.readbyqxmd.com/read/28819560/a-novel-peptide-blocking-cancer-cell-invasion-by-structure-based-drug-design
#14
Yuki Yamada, Seiji Kanayama, Fuminori Ito, Noriyuki Kurita, Hiroshi Kobayashi
The receptor for the urokinase-type plasminogen activator (uPA), uPAR, facilitates tumor cell invasion and metastasis by focusing on several ligands, including uPA, integrins and vitronectin. With computational prediction algorithms and structure-based drug design, we identified peptides containing the Gly-Lys-Gly-Glu-Gly-Glu-Gly-Lys-Gly sequence (peptide H1), which strongly interacts with uPAR. The aim of the present study was to investigate the effect of allosteric inhibition at the uPAR interface using a novel synthetic peptide and its function on ovarian cancer cell invasion...
September 2017: Biomedical Reports
https://www.readbyqxmd.com/read/28819559/growth-inhibitory-efficacy-of-natural-products-in-a-model-for-triple-negative-molecular-subtype-of-clinical-breast-cancer
#15
Nitin Telang
Global gene expression profiling identifies predictive and prognostic biomarkers and rationalizes breast cancer subtype-targeted treatment. The Anthracyclin/Taxol and survival pathway specific small molecular inhibitors, constitute current treatment options. These options are associated with acquired tumor resistance and emergence of drug-resistant cancer stem cells. Dietary supplements and constitutive bioactive phytochemicals with relatively low systemic toxicity may provide testable alternatives for current therapy...
September 2017: Biomedical Reports
https://www.readbyqxmd.com/read/28819231/in-vitro-micropatterned-human-pluripotent-stem-cell-test-%C3%A2%C2%B5p-hpst-for-morphometric-based-teratogen-screening
#16
Jiangwa Xing, Yue Cao, Yang Yu, Huan Li, Ziwei Song, Hanry Yu
Exposure to teratogenic chemicals during pregnancy may cause severe birth defects. Due to high inter-species variation of drug responses as well as financial and ethical burdens, despite the widely use of in vivo animal tests, it's crucial to develop highly predictive human pluripotent stem cell (hPSC)-based in vitro assays to identify potential teratogens. Previously we have shown that the morphological disruption of mesoendoderm patterns formed by geometrically-confined cell differentiation and migration using hPSCs could potentially serve as a sensitive morphological marker in teratogen detection...
August 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28819027/combination-therapy-with-bispecific-antibodies-and-pd-1-blockade-enhances-the-antitumor-potency-of-t-cells
#17
Chien-Hsing Chang, Yang Wang, Rongxiu Li, Diane L Rossi, Donglin Liu, Edmund A Rossi, Thomas M Cardillo, David M Goldenberg
The DOCK-AND-LOCK (DNL®) method is a platform technology that combines recombinant engineering and site-specific conjugation to create multispecific, multivalent antibodies of defined composition with retained bioactivity. We have applied DNL® to generate a novel class of trivalent bispecific antibodies (bsAbs), each comprising an anti-CD3 scFv covalently conjugated to a stabilized dimer of different anti-tumor Fabs. Here we report the further characterization of two such constructs, (E1)-3s and (14)-3s, which activate T cells and target Trop-2- and CEACAM5-expressing cancer cells, respectively...
August 17, 2017: Cancer Research
https://www.readbyqxmd.com/read/28818512/ploc-meuk-predict-subcellular-localization-of-multi-label-eukaryotic-proteins-by-extracting-the-key-go-information-into-general-pseaac
#18
Xiang Cheng, Xuan Xiao, Kuo-Chen Chou
Many efforts have been made in predicting the subcellular localization of eukaryotic proteins, but most of the existing methods have the following two limitations: (1) their coverage scope is less than ten locations and hence many organelles in an eukaryotic cell cannot be covered, and (2) they can only be used to deal with single-label systems in which each of the constituent proteins has one and only one location. Actually, proteins with multiple locations are particularly interesting since they may have some exceptional functions very important for in-depth understanding the biological process in a cell and for selecting drug target as well...
August 14, 2017: Genomics
https://www.readbyqxmd.com/read/28818392/how-predictable-are-human-stratum-corneum-lipid-water-partition-coefficients-assessment-and-useful-correlations-for-dermal-absorption
#19
Johannes M Nitsche, Gerald B Kasting
Partition coefficients between human stratum corneum lipids and water (K(sclip/w)) are collected or deduced from a variety of sources in a manner that approximately doubles the available data compared to the current state-of-the-art model [Hansen et al., Adv Drug Deliv Rev 65:252-264 (2013)]. An additional datum for water itself in porcine SC that considerably extends the molecular size and lipophilicity range of the dataset is considered. The data are analyzed in terms of an extended linear free energy relationship involving octanol/water partition coefficients, Abraham solvation parameters and a secondary, power law molecular weight dependence...
August 14, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28818054/comparison-of-the-trapezius-and-the-adductor-pollicis-muscle-as-predictor-of-good-intubating-conditions-a-randomized-controlled-trial
#20
Stefan Soltesz, Christian Stark, Karl G Noé, Michael Anapolski, Thomas Mencke
BACKGROUND: Adequate muscle relaxation is important for ensuring optimal conditions for intubation. Although acceleromyography of the adductor pollicis muscle is commonly used to assess conditions for intubation, we hypothesized that acceleromyography of the trapezius is more indicative of optimal intubating conditions. The primary outcome was the difference between both measurement sites with regard to prediction of good or acceptable intubating conditions. METHODS: Neuromuscular blockade after injection of rocuronium 0...
August 17, 2017: BMC Anesthesiology
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