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https://www.readbyqxmd.com/read/28448138/idp-specific-force-field-ff14idpsff-improves-the-conformer-sampling-of-intrinsically-disordered-proteins
#1
Dong Song, Ray Luo, Hai-Feng Chen
Intrinsically disordered proteins (IDPs) or intrinsically disordered regions have not fixed tertiary structure, but play key roles in signal regulation, molecule recognition, and drug target. However it is difficult to study the structure and function of IDPs by traditional experimental methods because of their diverse conformations. Limitations of current generic protein force fields and solvent models were reported in the previous simulations of IDPs. We have also explored to overcome these limitations by developing ff99IDPs and ff14IDPs force fields to correct the dihedral distribution for eight disordered promoting residues often observed in IDPs and found encouraging improvements...
April 27, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28446611/unraveling-amino-acid-residues-critical-for-allosteric-potentiation-of-%C3%AE-4-3-%C3%AE-2-2-type-nicotinic-acetylcholine-receptor-responses
#2
Ze-Jun Wang, Farah Deba, Tasnim S Mohamed, David C Chiara, Kara Ramos, Ayman K Hamouda
Neuronal nicotinic acetylcholine receptors (nAChRs) are promising drug targets to manage several neurological disorders and nicotine addiction. Growing evidence indicates that positive allosteric modulators (PAMs) of nAChRs improve pharmacological specificity by binding to unique sites present only in a subpopulation of nAChRs. Furthermore, nAChR PAMs such as NS9283 and CMPI have been shown to potentiate responses of (α4)3(β2)2 but not (α4)2(β2)3 nAChR isoforms. This selective potentiation underlines that the α4:α4 interface, which is present only in the (α4)3(β2)2 nAChR, is an important and promising drug target...
April 26, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28446241/polyunsaturated-fatty-acid-receptors-gpr40-and-gpr120-are-expressed-in-the-hypothalamus-and-control-energy-homeostasis-and-inflammation
#3
Nathalia R V Dragano, Carina Solon, Albina F Ramalho, Rodrigo F de Moura, Daniela S Razolli, Elisabeth Christiansen, Carlos Azevedo, Trond Ulven, Licio A Velloso
BACKGROUND: The consumption of large amounts of dietary fats is one of the most important environmental factors contributing to the development of obesity and metabolic disorders. GPR120 and GPR40 are polyunsaturated fatty acid receptors that exert a number of systemic effects that are beneficial for metabolic and inflammatory diseases. Here, we evaluate the expression and potential role of hypothalamic GPR120 and GPR40 as targets for the treatment of obesity. METHODS: Male Swiss (6-weeks old), were fed with a high fat diet (HFD, 60% of kcal from fat) for 4 weeks...
April 26, 2017: Journal of Neuroinflammation
https://www.readbyqxmd.com/read/28443254/perfluoroalkyl-substances-exposure-and-thyroid-hormones-in-humans-epidemiological-observations-and-implications
#4
REVIEW
Jung Eun Lee, Kyungho Choi
Thyroid hormones play crucial roles in normal neurodevelopment of fetus and child. Many chemicals can affect control and homeostasis of thyroid hormones, and eventually lead to various adverse health effects including neurodevelopmental disorders. Perfluoroalkyl substances (PFASs) are among the thyroid disrupting chemicals that can be encountered among general human population. Due to their unique physicochemical characteristics, PFASs have been used as surfactants and surface coating materials in many applications...
March 2017: Annals of Pediatric Endocrinology & Metabolism
https://www.readbyqxmd.com/read/28442765/the-gpr139-reference-agonists-1a-and-7c-and-tryptophan-and-phenylalanine-share-a-common-binding-site
#5
Anne Cathrine Nøhr, Willem Jespers, Mohamed A Shehata, Leonard Floryan, Vignir Isberg, Kirsten Bayer Andersen, Johan Åqvist, Hugo Gutiérrez-de-Terán, Hans Bräuner-Osborne, David E Gloriam
GPR139 is an orphan G protein-coupled receptor expressed in the brain, in particular in the habenula, hypothalamus and striatum. It has therefore been suggested that GPR139 is a possible target for metabolic disorders and Parkinson's disease. Several surrogate agonist series have been published for GPR139. Two series published by Shi et al. and Dvorak et al. included agonists 1a and 7c respectively, with potencies in the ten-nanomolar range. Furthermore, Isberg et al. and Liu et al. have previously shown that tryptophan (Trp) and phenylalanine (Phe) can activate GPR139 in the hundred-micromolar range...
April 25, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28441273/case-report-of-physiologic-phenibut-dependence-treated-with-a-phenobarbital-taper-in-a-patient-being-treated-with-buprenorphine
#6
Emily Brunner, Robert Levy
: This case report describes the development of dependence to phenibut, a gamma-aminobutyric acid-receptor type B agonist, in a patient concurrently being treated with buprenorphine. The patient experienced withdrawal symptoms which were successfully treated with a phenobarbital taper based on a protocol to treat sedative use disorder. This case report provided an example of the development of a phenibut use disorder and also brought up a public health question of whether phenibut should therefore be officially classified and monitored...
April 24, 2017: Journal of Addiction Medicine
https://www.readbyqxmd.com/read/28437629/design-and-development-of-benzoxazole-derivatives-with-toll-like-receptor-9-antagonism
#7
Swarnali Roy, Ayan Mukherjee, Barnali Paul, Oindrila Rahaman, Shounak Roy, Gundaram Maithri, Bandaru Ramya, Sourav Pal, Dipyaman Ganguly, Arindam Talukdar
Toll-like receptor 9 (TLR9) is a major therapeutic target for numerous inflammatory disorders. Development of small molecule inhibitors for TLR9 remains largely empirical due to lack of structural understanding of potential TLR9 antagonism by small molecules and due to the unusual topology of the ligand binding surface of the receptor. To develop a structural model for rational design of small molecule TLR9 antagonists, an enhanced homology model of human TLR9 (hTLR9) was constructed. Binding mode analysis of a series of molecules having characteristic molecular geometry, flexibility and basicity was conducted based on crystal structure of the inhibitory DNA (iDNA) bound to horse and bovine TLR9...
April 5, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28424967/disparities-of-selected-metal-levels-in-the-blood-and-scalp-hair-of-ischemia-heart-disease-patients-and-healthy-subjects
#8
Asim Ilyas, Munir H Shah
Imbalances in the concentrations of trace metals have become an increasingly recognized source of infirmity worldwide particularly in the development of ischemia heart disease (IHD). Present study is intended to analyze the concentrations of Ca, Cd, Co, Cr, Cu, Fe, K, Li, Mg, Mn, Na, Pb, Sr, and Zn in the blood and scalp hair of the patients and counterpart controls by flame atomic absorption spectrometry after wet-acid digestion. On the average, Cd, Co, Cr, Fe, K, Li, Mn, Na, and Pb revealed significantly elevated concentrations in the blood of the patients compared with the controls (p < 0...
April 20, 2017: Biological Trace Element Research
https://www.readbyqxmd.com/read/28424564/new-developments-in-the-management-of-narcolepsy
#9
REVIEW
Vivien C Abad, Christian Guilleminault
Narcolepsy is a life-long, underrecognized sleep disorder that affects 0.02%-0.18% of the US and Western European populations. Genetic predisposition is suspected because of narcolepsy's strong association with HLA DQB1*06-02, and genome-wide association studies have identified polymorphisms in T-cell receptor loci. Narcolepsy pathophysiology is linked to loss of signaling by hypocretin-producing neurons; an autoimmune etiology possibly triggered by some environmental agent may precipitate hypocretin neuronal loss...
2017: Nature and Science of Sleep
https://www.readbyqxmd.com/read/28411163/development-of-a-multi-epitope-peptide-vaccine-inducing-robust-t-cell-responses-against-brucellosis-using-immunoinformatics-based-approaches
#10
Mahdiye Saadi, Ahmad Karkhah, Hamid Reza Nouri
Current investigations have demonstrated that a multi-epitope peptide vaccine targeting multiple antigens could be considered as an ideal approach for prevention and treatment of brucellosis. According to the latest findings, the most effective immunogenic antigens of brucella to induce immune responses are included Omp31, BP26, BLS, DnaK and L7-L12. Therefore, in the present study, an in silico approach was used to design a novel multi-epitope vaccine to elicit a desirable immune response against brucellosis...
April 11, 2017: Infection, Genetics and Evolution
https://www.readbyqxmd.com/read/28397898/nmr-probing-and-visualization-of-correlated-structural-fluctuations-in-intrinsically-disordered-proteins
#11
Dennis Kurzbach, Andreas Beier, Agathe Vanas, Andrea G Flamm, Gerald Platzer, Thomas C Schwarz, Robert Konrat
A novel statistical analysis of paramagnetic relaxation enhancement (PRE) and paramagnetic relaxation interference (PRI) based nuclear magnetic resonance (NMR) data is proposed based on the computation of correlation matrices. The technique is demonstrated with an example of the intrinsically disordered proteins (IDPs) osteopontin (OPN) and brain acid soluble protein 1 (BASP1). The correlation analysis visualizes in detail the subtleties of conformational averaging in IDPs and highlights the presence of correlated structural fluctuations of individual sub-domains in IDPs...
April 19, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28396623/modified-mediterranean-diet-for-enrichment-of-short-chain-fatty-acids-potential-adjunctive-therapeutic-to-target-immune-and-metabolic-dysfunction-in-schizophrenia
#12
Jamie Joseph, Colin Depp, Pei-An B Shih, Kristen S Cadenhead, Geert Schmid-Schönbein
Growing interest in gut and digestive processes and their potential link to brain and peripheral based inflammation or biobehavioral phenotypes has led to an increasing number of basic and translational scientific reports focused on the role of gut microbiota within the context of neuropsychiatric disorders. However, the effect of dietary modification on specific gut metabolites, in association with immune, metabolic, and psychopathological functioning in schizophrenia spectrum disorders has not been well characterized...
2017: Frontiers in Neuroscience
https://www.readbyqxmd.com/read/28396248/age-and-gender-specific-reference-intervals-for-lysosomal-enzymes-in-dried-blood-spot-samples-a-study-in-indian-population
#13
Manjunath Supriya, Tanima De, Rita Christopher
OBJECTIVES: The study aimed to establish age and gender-specific reference values for the activities of lysosomal enzymes (acid α-galactosidase [GLA], acid β-glucocerebrosidase [GBA], acid α-glucosidase [GAA], acid sphingomyelinase [ASM] and galactocerebrosidase [GALC]) in dried blood spots (DBS) of Indian population. DESIGN AND METHODS: A total of 3797 healthy Indian subjects (1456 females and 2341 males) aged from 2days to 60years were selected for the study...
April 7, 2017: Clinical Biochemistry
https://www.readbyqxmd.com/read/28394267/calabrian-goji-vs-chinese-goji-a-comparative-study-on-biological-properties
#14
Mariarosa Ruffo, Ortensia Ilaria Parisi, Fabio Amone, Rocco Malivindi, Domenico Gorgoglione, Filomena De Biasio, Luca Scrivano, Vincenzo Pezzi, Francesco Puoci
Lycium barbarum (Goji) fruits are mainly cultivated in northwestern China and are well known for their beneficial and healthy effects. In this work, the biological and functional properties of Calabrian Goji extract, obtained from Goji berries cultivated in the Sibari Plain (in the Italian region of Calabria), were demonstrated. In order to evaluate the use of this extract as a food supplement for cognitive and mental disorders, the quantification of Carotenoids as Zeaxanthin equivalents was made. The antioxidant activity was investigated by evaluating the scavenging properties against 2,2'-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-Azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radicals and by performing the ORAC (Oxygen Radical Absorbance Capacity) assay...
April 10, 2017: Foods (Basel, Switzerland)
https://www.readbyqxmd.com/read/28394042/metabolic-profiling-of-parkinson-s-disease-and-mild-cognitive-impairment
#15
Florence Burté, David Houghton, Hannah Lowes, Angela Pyle, Sarah Nesbitt, Alison Yarnall, Patrick Yu-Wai-Man, David J Burn, Mauro Santibanez-Koref, Gavin Hudson
BACKGROUND: Early diagnosis of Parkinson's disease and mild cognitive impairment is important to enable prompt treatment and improve patient welfare, yet no standard diagnostic test is available. Metabolomics is a powerful tool used to elucidate disease mechanisms and identify potential biomarkers. OBJECTIVES: The objective of this study was to use metabolic profiling to understand the pathoetiology of Parkinson's disease and to identify potential disease biomarkers...
April 10, 2017: Movement Disorders: Official Journal of the Movement Disorder Society
https://www.readbyqxmd.com/read/28389280/in-vitro-safety-and-efficacy-evaluations-of-a-complex-botanical-mixture-of-eugenia-dysenterica-dc-myrtaceae-prospects-for-developing-a-new-dermocosmetic-product
#16
Larissa Cleres Moreira, Renato Ivan de Ávila, Danillo Fabrini Maciel Costa Veloso, Tatiana Nascimento Pedrosa, Emerson Silva Lima, Renê Oliveira do Couto, Eliana Martins Lima, Aline Carvalho Batista, José Realino de Paula, Marize Campos Valadares
In the context of developing a new natural product-based cosmetic, the in vitro efficacy and safety evaluations of a complex botanical mixture based on Eugenia dysenterica leaf hydroalcoholic extract (EDE) (2.5-1000μg/mL) were carried out. Chromatographic analysis demonstrated the presence of the tannin (ellagic acid) and flavonoids (quercetin and gallic acid) which characterize the EDE as a polyphenol-rich mixture. Using HFF-1 fibroblasts, it was shown that EDE promoted cell regeneration after UVA exposure...
April 4, 2017: Toxicology in Vitro: An International Journal Published in Association with BIBRA
https://www.readbyqxmd.com/read/28387957/molecular-interaction-of-anti-diabetic-drugs-with-acetylcholinesterase-and-sodium-glucose-co-transporter-2
#17
Shazi Shakil
Type 2 Diabetes Mellitus (T2DM) and Alzheimer's disease (AD) are the two disorders which are known to share pertinent pathological and therapeutic links. Sodium glucose co-transporter- (SGLT2) and Acetylcholinesterase (AChE) are established inhibition targets for T2DM and AD treatments, respectively. Reports suggest that anti-diabetic drugs could be used for AD treatment also. The present study used molecular docking by Autodock4.2 using our "Click-By-Click"-protocol, Ligplot1.4.3 and 'change in accessible surface area (ΔASA)-calculations' to investigate the binding of two investigational anti-diabetic drugs, Ertugliflozin and Sotagliflozin to an established target (SGLT2) and a research target (human brain AChE)...
April 7, 2017: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/28387242/chemical-labelling-for-visualizing-native-ampa-receptors-in-live-neurons
#18
Sho Wakayama, Shigeki Kiyonaka, Itaru Arai, Wataru Kakegawa, Shinji Matsuda, Keiji Ibata, Yuri L Nemoto, Akihiro Kusumi, Michisuke Yuzaki, Itaru Hamachi
The location and number of neurotransmitter receptors are dynamically regulated at postsynaptic sites. However, currently available methods for visualizing receptor trafficking require the introduction of genetically engineered receptors into neurons, which can disrupt the normal functioning and processing of the original receptor. Here we report a powerful method for visualizing native α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA)-type glutamate receptors (AMPARs) which are essential for cognitive functions without any genetic manipulation...
April 7, 2017: Nature Communications
https://www.readbyqxmd.com/read/28384697/explaining-the-coincidence-rule-for-estimating-respiratory-compensation-in-metabolic-acid-base-disorders
#19
George S Liu, Vivek Bhalla
No abstract text is available yet for this article.
April 4, 2017: Annals of Internal Medicine
https://www.readbyqxmd.com/read/28384545/quest-for-steroidomimetics-amino-acids-derived-steroidal-and-nonsteroidal-architectures
#20
Shagufta, Irshad Ahmad, Gautam Panda
The chiral pool amino acids have been utilized for the construction of steroidal and non-steroidal architectures in the quest for steroidomimetics. Chirality derived from amino acid-based architectures provides new and easy to incorporate chiral chemical space, which is otherwise very difficult to introduce and comprised of several synthetic steps for asymmetric steroids. The different and exciting ligand-receptor interactions may arise from the use of each amino acid enantiomer that was introduced into the chiral steroidal backbone...
March 27, 2017: European Journal of Medicinal Chemistry
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