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https://www.readbyqxmd.com/read/28441493/systematic-study-on-hydrated-arginine-clear-theoretical-evidence-for-the-canonical-to-zwitterionic-structure-transition
#1
Hongbao Li, Andong Hu, Jun Jiang, Yi Luo
Extensive ab initio investigations have been performed to characterize the stable conformers of hydrated arginine (Arg-H2O). Many new low-energy canonical Arg-H2O conformers were identified and they are more stable than previous results. The large energy differences (more than 5.00 kcal mol(-1)) between the canonical and zwitterionic Arg-H2O isomers calculated by the composite CBS-QB3 method confirmed the dominance of the zwitterions. The micro effects of corrections of the zero-point energy and the basis set superposition error on the stability of hydrated isomers were carefully examined for the first time...
April 25, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28440458/role-of-the-cystathionine-%C3%AE-synthase-h2s-system-in-liver-cancer-cells-and-the-inhibitory-effect-of-quinolone-indolone-conjugate-qic2-on-the-system
#2
Huina Jia, Juan Ye, Jing You, Xiaoyan Shi, Wenyi Kang, Tianxiao Wang
Hydrogen sulfide (H2S), the third gasotransmitter, plays important roles in cancer biological processes. As endogenous H2S exerts pro-cancer functions, inhibition of its production in cancer cells may provide a new cancer treatment strategy and be achieved via regulation of the function of cystathionine β-synthase (CBS), one of the main metabolic enzymes synthesizing H2S. This enzyme plays important roles in the development and progression of colon and ovarian cancer, primarily regulating mitochondrial bioenergetics and accelerating cell cycle progression...
May 2017: Oncology Reports
https://www.readbyqxmd.com/read/28437618/state-of-the-art-calculations-of-sublimation-enthalpies-for-selected-molecular-crystals-and-their-computational-uncertainty
#3
Ctirad Červinka, Michal Fulem
A computational methodology for calculation of sublimation enthalpies of molecular crystals from first principles is developed and validated by comparison to critically evaluated literature experimental data. Temperature dependent sublimation enthalpies for a set of selected 22 molecular crystals in their low-temperature phases are calculated. The computational methodology consists in several building blocks based on high level electronic structure methods of quantum chemistry and statistical thermodynamics...
April 24, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28437205/-she-would-be-flailing-around-distressed-the-critical-role-of-home-based-palliative-care-for-patients-with-advanced-cancer
#4
Brook A Calton, Nicole Thompson, Nancy Shepard, Redwing Keyssar, Kanan Patel, Virginia Dzul-Church, Helen Kao, Christine Ritchie, Michael W Rabow
BACKGROUND: Patients with advanced cancer experience significant symptoms, ineffective treatments, and hospice underutilization. Home-based palliative care (HBPC) may fill a service gap for patients who require intensive home management, but are not enrolled in hospice. Even as data emerge on the utilization impacts of HBPC, other impacts are not as well known. METHODS: We describe findings of a pilot project in HBPC, Community Bridges (CB), for patients with advanced cancer...
February 16, 2017: Journal of Palliative Medicine
https://www.readbyqxmd.com/read/28431470/engineering-and-characterization-of-an-enzyme-replacement-therapy-for-classical-homocystinuria
#5
Tomas Majtan, Insun Park, Jan P Kraus
Homocystinuria due to loss of cystathionine beta-synthase (CBS) causes accumulation of homocysteine and depletion of cysteine. Current treatments are suboptimal and thus the development of an enzyme replacement therapy based on PEGylated human truncated CBS (PEG-CBS) has been initiated. Attenuation of potency was observed, necessitating a screen of several PEG-CBS conjugates for their efficacy to correct and maintain the plasma metabolite profile of murine homocystinuria after repeated administrations interrupted with washouts...
April 21, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28429069/mupexi-prediction-of-neo-epitopes-from-tumor-sequencing-data
#6
Anne-Mette Bjerregaard, Morten Nielsen, Sine Reker Hadrup, Zoltan Szallasi, Aron Charles Eklund
Personalization of immunotherapies such as cancer vaccines and adoptive T cell therapy depends on identification of patient-specific neo-epitopes that can be specifically targeted. MuPeXI, the mutant peptide extractor and informer, is a program to identify tumor-specific peptides and assess their potential to be neo-epitopes. The program input is a file with somatic mutation calls, a list of HLA types, and optionally a gene expression profile. The output is a table with all tumor-specific peptides derived from nucleotide substitutions, insertions, and deletions, along with comprehensive annotation, including HLA binding and similarity to normal peptides...
April 20, 2017: Cancer Immunology, Immunotherapy: CII
https://www.readbyqxmd.com/read/28424072/prevalence-of-intimate-partner-violence-and-its-association-with-symptoms-of-depression-a-cross-sectional-study-based-on-a-female-population-sample-in-sweden
#7
Solveig Lövestad, Jesper Löve, Marjan Vaez, Gunilla Krantz
BACKGROUND: Intimate Partner Violence (IPV) is the most common type of violence targeting women. IPV includes acts of physical aggression, sexual coercion, psychological abuse and controlling behaviors and these forms of violence often coexist in the same relationship. Living with IPV is associated with serious mental health outcomes such as depression and depressive symptoms. Few population based studies from Sweden have investigated the relationship between different forms of IPV and women's depressive symptoms and even fewer used controlling behavior as an independent variable in such studies...
April 20, 2017: BMC Public Health
https://www.readbyqxmd.com/read/28423280/does-nitrogen-lone-pair-lead-to-two-centered-three-electrons-2c-3e-interactions-in-pyridyl-radical-isomers
#8
Chitranjan Sah, Lilit Jacob, Mayank Saraswat, Sugumar Venkataramani
Each of the three isomeric pyridyl radicals (2-, 3- and 4-dehydropyridines) contains a lone pair and an unpaired electron. As a result, a potential two centered - three electron interaction between the radical electron and the lone pair through space (TS) and/or through bond (TB) can exist that may influence the stability of the radicals. Due to the change in geometrical positions relative to each other the strength of interaction can be varied. In this study, we investigated the structural and stability aspects of pyridyl radical isomers with a major emphasis on the interaction of nitrogen lone pair with the radical center...
April 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28421128/a-clinically-relevant-variant-of-the-human-hydrogen-sulfide-synthesizing-enzyme-cystathionine-%C3%AE-synthase-increased-co-reactivity-as-a-novel-molecular-mechanism-of-pathogenicity
#9
João B Vicente, Henrique G Colaço, Francesca Malagrinò, Paulo E Santo, André Gutierres, Tiago M Bandeiras, Paula Leandro, José A Brito, Alessandro Giuffrè
The human disease classical homocystinuria results from mutations in the gene encoding the pyridoxal 5'-phosphate- (PLP-) dependent cystathionine β-synthase (CBS), a key enzyme in the transsulfuration pathway that controls homocysteine levels, and is a major source of the signaling molecule hydrogen sulfide (H2S). CBS activity, contributing to cellular redox homeostasis, is positively regulated by S-adenosyl-L-methionine (AdoMet) but fully inhibited upon CO or NO• binding to a noncatalytic heme moiety. Despite extensive studies, the molecular basis of several pathogenic CBS mutations is not yet fully understood...
2017: Oxidative Medicine and Cellular Longevity
https://www.readbyqxmd.com/read/28419220/genome-sequence-and-physiological-analysis-of-yamadazyma-laniorum-f-a-sp-nov-and-a-reevaluation-of-the-apocryphal-xylose-fermentation-of-its-sister-species-candida-tenuis
#10
Max A B Haase, Jacek Kominek, Quinn K Langdon, Cletus P Kurtzman, Chris Todd Hittinger
Xylose fermentation is a rare trait that is immensely important to the cellulosic biofuel industry, and Candida tenuis is one of the few yeasts that has been reported with this trait. Here we report the isolation of two strains representing a candidate sister species of C. tenuis. Integrated analysis of genome sequence and physiology suggested the genetic basis of a number of traits, including variation between the novel species and C. tenuis in lactose metabolism due to the loss of genes encoding lactose permease and β-galactosidase in the former...
April 17, 2017: FEMS Yeast Research
https://www.readbyqxmd.com/read/28417550/burden-emotional-distress-and-quality-of-life-among-informal-caregivers-of-lung-cancer-patients-an-exploratory-study
#11
J-Y Tan, A Molassiotis, M Lloyd-Williams, J Yorke
This study was conducted to explore the interrelationships among caregiver burden, emotional status and quality of life (QoL) in caregivers of lung cancer patients, and to identify whether caregiver burden and health status are associated with patient emotional status and QoL. Forty-three dyads of lung cancer patients and their caregivers were included for analysis. Caregiver-reported outcomes were measured by Caregiver Burden Scale (CBS), Caregivers Quality of Life Index-Cancer (CQOLC) and Hospital Anxiety and Depression Scale (HADS), while patient-reported outcomes were collected by HADS and Lung Cancer Symptom Scale (LCSS)...
April 18, 2017: European Journal of Cancer Care
https://www.readbyqxmd.com/read/28413236/scopulariopsis-and-scopulariopsis-like-species-from-indoor-environments
#12
J H C Woudenberg, M Meijer, J Houbraken, R A Samson
Scopulariopsis-like species are often reported from the indoor environment, as well as from clinical samples. The lack of type isolates and thorough phylogenetic studies in the Microascaceae hampered the correct identification of these isolates. Based on recent phylogenetic studies, which resulted in multiple name changes, the aim is to molecularly identify the Scopulariopsis and scopulariopsis-like species which occur in the indoor environment and give an overview of the current species in these genera and their habitats...
September 2017: Studies in Mycology
https://www.readbyqxmd.com/read/28411610/benchmark-study-of-the-structural-and-spectroscopic-parameters-of-the-hydroxymethyl-peroxy-hoch2oo-radical-and-its-decomposition-reaction-to-ho2-and-h2co
#13
Roberto Linguerri, Cristina Puzzarini, Muneerah Mogren Al Mogren, Joseph S Francisco, Majdi Hochlaf
The hydroxymethyl peroxy (HMOO) radical is a product of the oxidation of non-methane hydrocarbons. The present study provides the first accurate computational determination of critical spectroscopic features of the title radical that should aid in its experimental characterization. Structure, energetics, vibrational frequencies, and rotational parameters are reported for the three stable isomers on the ground electronic state of HMOO. While preliminary computations have been carried out using density functional theory as well as second-order Møller-Plesset perturbation theory, for the accurate structural and spectroscopic characterization we made use of coupled-cluster techniques, herewith considering both standard and explicitly correlated methods...
April 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28407117/nnalign-a-platform-to-construct-and-evaluate-artificial-neural-network-models-of-receptor-ligand-interactions
#14
Morten Nielsen, Massimo Andreatta
Peptides are extensively used to characterize functional or (linear) structural aspects of receptor-ligand interactions in biological systems, e.g. SH2, SH3, PDZ peptide-recognition domains, the MHC membrane receptors and enzymes such as kinases and phosphatases. NNAlign is a method for the identification of such linear motifs in biological sequences. The algorithm aligns the amino acid or nucleotide sequences provided as training set, and generates a model of the sequence motif detected in the data. The webserver allows setting up cross-validation experiments to estimate the performance of the model, as well as evaluations on independent data...
April 12, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/28407089/gibbscluster-unsupervised-clustering-and-alignment-of-peptide-sequences
#15
Massimo Andreatta, Bruno Alvarez, Morten Nielsen
Receptor interactions with short linear peptide fragments (ligands) are at the base of many biological signaling processes. Conserved and information-rich amino acid patterns, commonly called sequence motifs, shape and regulate these interactions. Because of the properties of a receptor-ligand system or of the assay used to interrogate it, experimental data often contain multiple sequence motifs. GibbsCluster is a powerful tool for unsupervised motif discovery because it can simultaneously cluster and align peptide data...
April 12, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/28404451/anandamide-and-2-ag-are-endogenously-present-within-the-laterodorsal-tegmental-nucleus-functional-implications-for-a-role-of-ecbs-in-arousal
#16
Neeraj Soni, Bala Krishna Prabhala, Ved Mehta, Osman Mirza, Kristi Anne Kohlmeier
Previously, we presented electrophysiological evidence for presence in mice brain slices of functional cannabinoid type I receptors (CB1Rs) within the laterodorsal tegmentum (LDT), a brain stem nucleus critical in control of arousal and rapid eye movement (REM) sleep. Further, using pharmacological agents, we provided data suggestive of the endogenous presence of cannabinoids (CBs) acting at LDT CB1Rs. However, in those studies, we were unable to identify the type(s) of CB ligands endogenously present in the LDT, and this information has not been provided elsewhere...
April 9, 2017: Brain Research
https://www.readbyqxmd.com/read/28404377/h2s-induced-s-sulfhydration-of-lactate-dehydrogenase-a-ldha-stimulates-cellular-bioenergetics-in-hct116-colon-cancer-cells
#17
Ashley A Untereiner, Gabor Oláh, Katalin Módis, Mark R Hellmich, Csaba Szabo
Cystathionine-β-synthase (CBS) is upregulated and hydrogen sulfide (H2S) production is increased in colon cancer cells. The functional consequence of this response is stimulation of cellular bioenergetics and tumor growth and proliferation. Lactate dehydrogenase A (LDHA) is also upregulated in various colon cancer cells and has been previously implicated in tumor cell bioenergetics and proliferation. In the present study, we sought to determine the potential interaction between the H2S pathway and LDH activity in the control of bioenergetics and proliferation of colon cancer, using the colon cancer line HCT116...
April 9, 2017: Biochemical Pharmacology
https://www.readbyqxmd.com/read/28398541/pregnancy-augments-vegf-stimulated-in-vitro-angiogenesis-and-vasodilator-no-and-h2s-production-in-human-uterine-artery-endothelial-cells
#18
Hong-Hai Zhang, Jennifer C Chen, Lili Sheibani, Thomas J Lechuga, Dong-Bao Chen
Context: Augmented uterine artery (UA) production of vasodilators including nitric oxide (NO) and hydrogen sulfide (H2S) has been implicated in pregnancy-associated and agonist-stimulated rise in uterine blood flow that is rate-limiting to pregnancy health. Objective: Developing a human UA endothelial cell (hUAEC) culture model from main UAs of nonpregnant (NP) and pregnant (P) women for testing a hypothesis that pregnancy augments endothelial NO and H2S production and endothelial reactivity to vascular endothelial growth factor (VEGF)...
April 7, 2017: Journal of Clinical Endocrinology and Metabolism
https://www.readbyqxmd.com/read/28398118/the-role-of-the-hydrogen-sulfide-pathway-in-male-and-female-urogenital-system-in-health-and-disease
#19
Roberta d'Emmanuele di Villa Bianca, Ferdinando Fusco, Vincenzo Mirone, Giuseppe Cirino, Raffaella Sorrentino
Significance The endogenous hydrogen sulfide (H<sub></sub>2<sub></sub>S) pathway produces an array of biological effects that vary depending upon the bodily region. In addition, the H<sub></sub>2<sub></sub>S pathway's relevance often changes depending upon a healthy or disease state. There is abundant evidence pointing to a key role for this pathway in male and female genito-urinary diseases suggesting it as a possible target for new therapeutic approaches. Recent Advances The tissue-specific localization of the H2S enzymes in the genito-urinary tract has allowed for a better understanding of its role in the body's pathophysiology...
April 11, 2017: Antioxidants & Redox Signaling
https://www.readbyqxmd.com/read/28398086/beyond-a-gasotransmitter-hydrogen-sulfide-and-polysulfide-in-cardiovascular-health-and-immune-response
#20
Shuai Yuan, XInggui Shen, Christopher G Kevil
SIGNIFICANCE: Hydrogen sulfide metabolism leads to the formation of oxidized sulfide species including polysulfide, persulfide, and others. Evidence is emerging that many biological effects of H2S may indeed be due to polysulfide and persulfide activation of signaling pathways and reactivity with discrete small molecules. Recent Advances: Exogenous oxidized sulfide species, including polysulfides, are more reactive than H2S with a wide range of molecules. Importantly, endogenous polysulfide and persulfide formation has been reported to occur via transsulfuration enzymes cystathionine gamma lyase (CSE) and cystathionine beta synthase (CBS)...
April 11, 2017: Antioxidants & Redox Signaling
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