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https://www.readbyqxmd.com/read/27923202/structure-based-optimization-of-salt-bridge-network-across-the-complex-interface-of-ptpn4-pdz-domain-with-its-peptide-ligands-in-neuroglioma
#1
Xian Xiao, Qiang-Hua He, Li-Yan Yu, Song-Qing Wang, Yang Li, Hua Yang, Ai-Hua Zhang, Xiao-Hong Ma, Yu-Jie Peng, Bing Chen
The PTP non-receptor type 4 (PTPN4) is an important regulator protein in learning, spatial memory and cerebellar synaptic plasticity; targeting the PDZ domain of PTPN4 has become as attractive therapeutic strategy for human neuroglioma. Here, we systematically examined the complex crystal structures of PTPN4 PDZ domain with its known peptide ligands; a number of charged amino acid residues were identified in these ligands and in the peptide-binding pocket of PDZ domain, which can constitute a complicated salt-bridge network across the complex interface...
November 30, 2016: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/27923162/comparison-of-different-osmotic-therapies-in-a-mouse-model-of-traumatic-brain-injury
#2
Vinoth K M Khandelwal, Prabhakar Singh, Tatiana Ravingerova, Marslin Gregory, Hardik Gandhi, Manu Chaudhary
BACKGROUND: Inflammation in the affected region, increased intracranial pressure, consequent oedema and congestion contribute to the negative outcome of traumatic brain injury. Osmotic therapies are recommended for improvement in cognitive and motor functions. Aim of the present study was to evaluate the effect of osmotic therapies in a mice model of traumatic brain injury. METHODS: Experimental closed head injury was performed in adult Swiss albino mice by the weight-drop method...
October 11, 2016: Pharmacological Reports: PR
https://www.readbyqxmd.com/read/27922176/dipeptidyl-peptidase-4-inhibitor-sitagliptin-reduces-inflammation-fibrosis-and-preserves-diastolic-function-in-a-rat-model-of-heart-failure-with-preserved-ejection-fraction
#3
Grazia Esposito, Donato Cappetta, Rosa Russo, Alessia Rivellino, Loreta Pia Ciuffreda, Fiorentina Roviezzo, Elena Piegari, L Liberato Berrino, Francesco Rossi, Antonella De Angelis, Konrad Urbanek
BACKGROUND AND PURPOSE: Heart failure with preserved ejection fraction (HFpEF) is a systemic syndrome driven by co-morbidities and its pathophysiology is poorly understood. Several studies suggesting that dipeptidyl peptidase 4 (DPP4) might be involved in the pathophysiology of heart failure prompted experimental and clinical investigations of DPP4 inhibitors on cardiovascular system. The aim of our study was to determine whether DPP4 inhibitor sitagliptin (SITA) affects the progression of HFpEF independently from the effects on glycaemia...
December 6, 2016: British Journal of Pharmacology
https://www.readbyqxmd.com/read/27922069/formation-mechanism-of-ruddlesden-popper-type-antiphase-boundaries-during-the-kinetically-limited-growth-of-sr-rich-srtio3-thin-films
#4
Chencheng Xu, Hongchu Du, Alexander J H van der Torren, Jan Aarts, Chun-Lin Jia, Regina Dittmann
We elucidated the formation process for Ruddlesden-Popper-type defects during pulsed laser deposition of Sr rich SrTiO3 thin films by a combined analysis of in-situ atomic force microscopy, low energy electron diffraction and high resolution scanning transmission electron microscopy. At the early growth stage of 1.5 unit cells, the excess Sr results in the formation of SrO on the surface, resulting in a local termination change from TiO2 to SrO, thereby forming a Sr rich (2 × 2) surface reconstruction...
December 6, 2016: Scientific Reports
https://www.readbyqxmd.com/read/27921399/antioxidant-and-antidiabetic-properties-of-tartary-buckwheat-rice-flavonoids-after-in-vitro-digestion
#5
Tao Bao, Ye Wang, Yu-Ting Li, Vemana Gowd, Xin-He Niu, Hai-Ying Yang, Li-Shui Chen, Wei Chen, Chong-de Sun
Oxidative stress and diabetes have a tendency to alter protein, lipid, and DNA moieties. One of the strategic methods used to reduce diabetes-associated oxidative stress is to inhibit the carbohydrate-digesting enzymes, thereby decreasing gastrointestinal glucose production. Plant-derived natural antioxidant molecules are considered a therapeutic tool in the treatment of oxidative stress and diabetes. The objective of this study was to identify tartary buckwheat rice flavonoids and evaluate the effect of in vitro digestion on their antioxidant and antidiabetic properties...
2016: Journal of Zhejiang University. Science. B
https://www.readbyqxmd.com/read/27921362/effects-of-mineral-salt-supplement-on-enteric-methane-emissions-ruminal-fermentation-and-methanogen-community-of-lactating-cows
#6
Xiaohua Li, Chong Liu, Yongxing Chen, Rongguang Shi, Zhenhua Cheng, Hongmin Dong
We evaluated the effects of mineral salt supplement on enteric methane emissions, ruminal fermentation and methanogen community of dairy cows over a whole lactation period. Ten Holstein cows fed a total mixed ration (TMR) diet were randomly allocated into two groups, one supplied with mineral salts as the treatment group and the other as the control group. The methane measurement showed that the ingestion of mineral salts lowered enteric methane emissions significantly (P < 0.05), with an average of 10...
December 6, 2016: Animal Science Journal, Nihon Chikusan Gakkaihō
https://www.readbyqxmd.com/read/27921290/-bath-salts-the-new-york-city-medical-examiner-experience-a-3-year-retrospective-review
#7
Stephen J deRoux, William A Dunn
"Bath salts" are synthetic derivatives of cathinones, compounds found in the leaves of Catha edulis, which possesses amphetamine-like properties. At the New York City Office of Chief Medical Examiner, we conducted a 3-year retrospective analysis of deaths in which cathinones were detected. Two categories emerged; those in which cathinones were a contributory cause of death (15 cases) and those in which they were an incidental finding (15 cases). Of the former group, 13 were associated with additional intoxicants; two deaths were attributed solely to cathinone intoxication, both survived 10 h: a man whose postmortem blood methylone concentration was 0...
December 6, 2016: Journal of Forensic Sciences
https://www.readbyqxmd.com/read/27921184/chemotherapeutic-drug-selectivity-between-wild-type-and-mutant-braf-kinases-in-colon-cancer
#8
Jianchun Zhang, Tao Ji
Oncogenic BRaf V600E mutation is involved in the development, invasion and metastasis of colon cancer. Selective inhibition of BRaf(V600E) mutant has been recognized as a therapeutic strategy for the cancer. Here, we carried out atomistic molecular dynamics (MD) simulations to characterize the structural basis, energetic property, and dynamics behavior of conformational change in BRaf activation loop upon the mutation. It is found that V600E mutation destabilizes inactive DFG-out conformation of activation loop and promotes its conversion to the active DFG-in conformation, thus conferring constitutive activity for BRaf kinase...
January 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/27921039/clinical-manifestation-and-management-of-adpkd-in-western-countries
#9
REVIEW
Claudia Sommerer, Martin Zeier
BACKGROUND: Autosomal dominant polycystic kidney disease (ADPKD) is the most common hereditary kidney disease in Western countries. The prevalence is between 2.4/10,000 and 3.9/10,000. ADPKD represents a systemic disease resulting in deterioration in renal function. Until now, mutations in two genes (PKD1 and PKD2) have been identified. Recently, the European Medicines Agency (EMA) approved the use of the vasopressin V2 receptor antagonist tolvaptan to slow the progression of cyst development and renal insufficiency connected with ADPKD in adult patients with chronic kidney disease stages 1-3 at initiation of treatment with evidence of rapidly progressing disease...
October 2016: Kidney Diseases
https://www.readbyqxmd.com/read/27921038/the-clinical-manifestation-and-management-of-autosomal-dominant-polycystic-kidney-disease-in-china
#10
REVIEW
Cheng Xue, Chen-Chen Zhou, Ming Wu, Chang-Lin Mei
BACKGROUND: Autosomal dominant polycystic kidney disease (ADPKD) is the most common monogenic hereditary kidney disease characterized by progressive enlargement of renal cysts. The incidence is 1-2‰ worldwide. Mutations in two genes (PKD1 and PKD2) cause ADPKD. Currently, there is no pharmaceutical treatment available for ADPKD patients in China. Summary: This review focused on advances in clinical manifestation, gene diagnosis, risk factors, and management of ADPKD in China. There is an age-dependent increase in total kidney volume (TKV) and decrease in renal function in Chinese ADPKD patients...
October 2016: Kidney Diseases
https://www.readbyqxmd.com/read/27920934/crystal-structure-of-3-2-hy-droxy-eth-yl-2-methyl-sulfanyl-6-nitro-3h-benzimidazol-1-ium-chloride-monohydrate
#11
Akoun Abou, Siomenan Coulibali, Rita Kakou-Yao, T Jérémie Zoueu, A Jules Tenon
In the cation of the title hydrated molecular salt, C10H12N3O3S(+)·Cl(-)·H2O, the benzimidazolium ring system is almost planar (r.m.s. deviation = 0.006 Å) and the nitro group is inclined at an angle of 4.86 (9)° to this plane. In the crystal, C-H⋯O hydrogen bonds form centrosymmetric R2(2)(20) dimers and these are further aggregated through N-H⋯O and O-H⋯Cl hydrogen bonds involving the water mol-ecules and chloride anions. Aromatic π-π stacking inter-actions are also found between two parallel benzene rings or the benzene and imidazolium rings, with centroid-centroid distances of 3...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920932/solvent-inclusion-in-the-crystal-structure-of-bis-adamantan-1-yl-methanaminium-chloride-1-4-dioxane-hemisolvate-monohydrate-explained-using-the-computed-crystal-energy-landscape
#12
Sharmarke Mohamed
Repeated attempts to crystallize 1-adamantane-methyl-amine hydro-chloride as an anhydrate failed but the salt was successfully crystallized as a solvate (2C11H20N(+)·2Cl(-)·0.5C4H8O2·H2O), with water and 1,4-dioxane playing a structural role in the crystal and engaging in hydrogen-bonding inter-actions with the cation and anion. Computational crystal-structure prediction was used to rationalize the solvent-inclusion behaviour of this salt by computing the solvent-accessible voids in the predicted low-energy structures for the anhydrate: the global lattice-energy minimum structure, which has the same packing of the ions as the solvate, has solvent-accessible voids that account for 3...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920928/-trans-chlorido-2-rp-2-methyl-sulfan-yl-ferro-cen-yl-2-5-6-7-tetra-hydro-pyrrolo-1-2-c-imidazol-3-yl-idene-bis-tri-phenyl-phosphane-%C3%AE%C2%BAp-palladium-ii-hexa-fluorido-phosphate-di-chloro-form-disolvate
#13
Cody Wilson-Konderka, Alan J Lough, Costa Metallinos
The title solvated complex, [FePd(C5H5)(C12H13N2S)Cl(C18H15P)2]PF6·2CHCl3, bearing a chiral ferrocenyl pyrrolo-imidazolyl-idene N-heterocyclic carbene (NHC) ligand, was synthesized by oxidative addition of a chloro-imidazolium salt to Pd(PPh3)4. The Pd(II) ion is coordinated in a slightly distorted square-planar coordination geometry, with the Cl atom trans to the coordinating C atom of the pyrrolo-imidazolyl-idene ligand. The complex features a pendant thio-ether group that is not involved in coordination to Pd...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920927/synthesis-and-crystal-structure-of-e-2-e-4-hy-droxynaphthalen-1-yl-methyl-idene-hydrazin-1-yl-methyl-sulfan-yl-methyl-idene-azanium-hydrogen-sulfate-monohydrate
#14
Oussama Nehar, Samira Louhibi, Leila Boukli-Hacene, Thierry Roisnel
In the title hydrated mol-ecular salt, C13H14N3S(+)·HSO4(-)·H2O, the protonation of the azomethine N atom in sulfuric acid medium involves the formation of the bis-ulfate anion. The mol-ecular structure of the cation is obtained from the thiol tautomer of thio-semicarbazone wherein the naphthalene moiety and the conjugation of the bonds contribute to the planarity of the mol-ecular skeleton. In the crystal, the cation, anion and water mol-ecule of crystallization are linked by a series of O-H⋯O and N-H⋯O hydrogen bonds, forming a three-dimensional network...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920919/crystal-structure-of-di-methyl-formamidium-bis-tri-fluoro-methane-sulfon-yl-amide-an-ionic-liquid
#15
Allan Jay P Cardenas, Molly O'Hagan
At 100 K, the title mol-ecular salt, C3H8NO(+)·C2F6NO4S2(-), has ortho-rhom-bic (P212121) symmetry; the amino H atom of bis-(tri-fluoro-methane-sulfon-yl)amine (HNTf2) was transferred to the basic O atom of di-methyl-formamide (DMF) when the ionic liquid components were mixed. The structure displays an O-H⋯N hydrogen bond, which links the cation to the anion, which is reinforced by a non-conventional C-H⋯O inter-action, generating an R2(2)(7) loop. A further very weak C-H⋯O inter-action generates an [001] chain...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920908/crystal-structure-of-tris-4-4-bi-pyridine-diium-bis-1-1-3-3-tetra-cyano-2-eth-oxy-propenide-trihydrate
#16
Fatima Setifi, Arto Valkonen, Zouaoui Setifi, Sami Nummelin, Rachid Touzani, Christopher Glidewell
The title hydrated salt, C30H26N6(2+)·2C9H5N4O(-)·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N-H⋯N and N⋯H-N...
September 1, 2016: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/27920900/polyelectrolyte-coating-on-superparamagnetic-iron-oxide-nanoparticles-as-interface-between-magnetic-core-and-biorelevant-media
#17
Etelka Tombácz, Katalin Farkas, Imre Földesi, Márta Szekeres, Erzsébet Illés, Ildikó Y Tóth, Daniel Nesztor, Tamás Szabó
Nanoparticles do not exist in thermodynamical equilibrium because of high surface free energy, thus they have only kinetic stability. Spontaneous changes can be delayed by designed surface coating. In biomedical applications, superparamagnetic iron oxide nanoparticles (SPIONs) require an optimized coating in order to fulfil the expectation of medicine regulatory agencies and ultimately that of biocompatibility. In this work, we show the high surface reactivity of naked SPIONs due to ≡Fe-OH sites, which can react with H(+)/OH(-) to form pH- and ionic strength-dependent charges...
December 6, 2016: Interface Focus
https://www.readbyqxmd.com/read/27920888/development-of-a-high-resolution-melting-analysis-method-for-cyp2c19-17-genotyping-in-healthy-volunteers
#18
Zahra Ghasemi, Mehrdad Hashemi, Mahsa Ejabati, Seyyed Meisam Ebrahimi, Hamidreza Kheiri Manjili, Ali Sharafi, Ali Ramazani
BACKGROUND: Genetic polymorphisms of drug metabolisms by cytochrome P450 (P450s) could affect drug response, attracting particular interest in the pharmacogenetics. Due to the importance of CYP2C19* 17 allele and its capability of super- fast metabolism and also lack of information about distribution of the alleles in Iranian population, this research aimed to use High Resolution Melting (HRM) method compared to PCR-RFLP for genotyping healthy Iranian population. METHODS: Blood samples were collected from 100 healthy Iranian volunteers...
October 2016: Avicenna Journal of Medical Biotechnology
https://www.readbyqxmd.com/read/27920624/neoadjuvant-chemotherapy-with-docetaxel-carboplatin-and-weekly-trastuzumab-is-active-in-her2-positive-early-breast-cancer-results-after-a-median-follow-up-of-over-4-years
#19
Hans-Christian Kolberg, Leyla Akpolat-Basci, Miltiades Stephanou, Bahriye Aktas, Carla Verena Hannig, Cornelia Liedtke
INTRODUCTION: Most patients with HER2-positive breast cancer receive chemotherapy and trastuzumab. Data from adjuvant trials have shown that the combination of docetaxel, carboplatin and weekly trastuzumab (TCH) is well tolerated and as effective as anthracycline-containing regimes. Previous investigations on neoadjuvant treatment with taxanes, platinum salts and trastuzumab showed pathological complete remission (pCR) rates between 43.3 and 76%. To date, the longest published follow-up in this indication is 3 years...
October 2016: Breast Care
https://www.readbyqxmd.com/read/27920523/pegylated-and-nanoparticle-conjugated-sulfonium-salt-photo-triggers-necrotic-cell-death
#20
Alaa A Fadhel, Xiling Yue, Ebrahim H Ghazvini Zadeh, Mykhailo V Bondar, Kevin D Belfield
Photodynamic therapy (PDT) processes involving the production of singlet oxygen face the issue of oxygen concentration dependency. Despite high oxygen delivery, a variety of properties related to metabolism and vascular morphology in cancer cells result in hypoxic environments, resulting in limited effectiveness of such therapies. An alternative oxygen-independent agent whose cell cytotoxicity can be remotely controlled by light may allow access to treatment of hypoxic tumors. Toward that end, we developed and tested both polyethylene glycol (PEG)-functionalized and hydrophilic silica nanoparticle (SiNP)-enriched photoacid generator (PAG) as a nontraditional PDT agent to effectively induce necrotic cell death in HCT-116 cells...
2016: International Journal of Nanomedicine
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