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L Chen, J-Q Jiang, Y Zhang, H Feng
OBJECTIVE: As an initial step in exploring the feasibility of oral sulfhydryl as an adjuvant for improving nitrate ester tolerance, this study was designed to experimentally test the adjuvant therapy in a rabbit model of atherosclerosis (AS). MATERIALS AND METHODS: New Zealand white rabbits with induced AS were randomly divided into four groups: AS group, AS + nitrate ester group, AS + nitrate ester tolerance group, and AS + drug combination group. Additionally, four equivalent groups with healthy New Zealand white rabbits without AS were also conformed...
March 2018: European Review for Medical and Pharmacological Sciences
M-D Yu, B-H Su, X-X Zhang
OBJECTIVE: To monitor morphological feature and related osteogenic and bone metabolic change during healing of tibia fracture in a rat model. MATERIALS AND METHODS: Tibia density and trabecular thickness were evaluated. Histopathology was examined by HE staining. Serous inflammatory factors IL-4, IL-6, TNF-α and metabolic biomarkers ALP, β-CTX, P1NP, were determined by ELISA. The expression of RUNX2, TGF-β1, VEGF-α, BMP-2, BMP-4, and BMP-7 in callus tissue were qualified by RT-PCR...
March 2018: European Review for Medical and Pharmacological Sciences
Aristeidis Papagiannopoulos, Maria Karayianni, Stergios Pispas, Aurel Radulescu
The complexation of lysozyme with aggregates from two triblock amphiphilic polyelectrolytes of the same blocks but different topologies and block molar masses, namely PS-b-SCPI-b-PEO and SCPI-b-PS-b-PEO, is investigated by scattering and spectroscopy methods. Light scattering reveals that the interaction with lysozyme causes shrinkage of the self-assembled nanoparticles in the case of the hydrophobic-polyelectrolyte-hydrophilic sequence. In the polyelectrolyte-hydrophobic-hydrophilic sequence, the opposite trend is observed...
March 22, 2018: Soft Matter
Soundhararajan Gopi, Suvadip Paul, Sayan Ranu, Athi N Naganathan
The inherent conflict between noncovalent interactions and the large conformational entropy of the polypeptide chain forces folding reactions and their mechanisms to deviate significantly from chemical reactions. Accordingly, measures of structure in the transition state ensemble (TSE) are strongly influenced by the underlying distributions of microscopic folding pathways that are challenging to discern experimentally. Here, we present a detailed analysis of 150,000 folding transition paths of five proteins at three different thermodynamic conditions from an experimentally consistent statistical mechanical model...
March 23, 2018: Journal of Physical Chemistry Letters
Bakhtyar Sepehri, Raouf Ghavami
BACKGROUND: HSP90 is necessary for the conformational maturation of proteins, proteins disaggregation, folding new synthesized peptides and the refolding of denatured proteins. The inhibition of HSP90 leads to proteasomal degradations of client proteins that finally kill cancer cells. METHODS: In this research, molecular docking and comparative molecular field analysis (CoMFA) were used to investigate the interactions of tetrahydropyrido[4,3-d]pyrimidine derivatives with the N-terminal domain binding site of the HSP90 and predicting their inhibitory activities Results: A CoMFA model with five components and q2 of 0...
March 21, 2018: Medicinal Chemistry
Luan Carvalho Martins, Pedro Henrique Monteiro Torres, Renata Barbosa de Oliveira, Pedro Geraldo Pascutti, Elio A Cino, Rafaela Salgado Ferreira
Chagas disease remains a major health problem in South America, and throughout the world. The two drugs clinically available for its treatment have limited efficacy and cause serious adverse effects. Cruzain is an established therapeutic target of Trypanosoma cruzi, the protozoan that causes Chagas disease. Our group recently identified a competitive cruzain inhibitor (compound 1) with an IC50  = 15 µM that is also more synthetically accessible than the previously reported lead, compound 2. Prior studies, however, did not propose a binding mode for compound 1, hindering understanding of the structure-activity relationship and optimization...
March 21, 2018: Journal of Computer-aided Molecular Design
Michael J Duffy, Naoise C Synnott, John Crown
OBJECTIVE: The aim of this article is to discuss mutant p53 as a possible therapeutic target and biomarker for breast cancer. RESULTS: TP53 (p53) is the most frequently mutated gene in invasive breast cancer. Although mutated in 30-35% of all cases, p53 is mutated in approximately 80% of triple-negative (TN) tumors (i.e., tumors negative for ER, PR, and HER2). Because of this high prevalence, mutated p53 is both a potential biomarker and therapeutic target for patients with breast cancer, especially for those with the TN subtype...
March 21, 2018: Breast Cancer Research and Treatment
Tom Dyer, Ngamta Thamwattana, Barry Cox
The low bending rigidity of graphene facilitates the formation of folds into the structure. This curvature change affects the reactivity and electron transport of the sheet. One novel extension of this is the intercalation of small molecules into these folds. We construct a model incorporating a single-walled carbon nanotube into a sheet of folded graphene. Variational calculus techniques are employed to determine the minimum energy structure and the resulting curves are shown to agree well with molecular dynamics study...
March 22, 2018: Journal of Molecular Modeling
Anusha B Gopalan, Pramodh Vallurupalli
Carr-Purcell-Meiboom-Gill (CPMG) type relaxation dispersion experiments are now routinely used to characterise protein conformational dynamics that occurs on the μs to millisecond (ms) timescale between a visible major state and 'invisible' minor states. The exchange rate(s) ([Formula: see text]), population(s) of the minor state(s) and the absolute value of the chemical shift difference [Formula: see text] (ppm) between different exchanging states can be extracted from the CPMG data. However the sign of [Formula: see text] that is required to reconstruct the spectrum of the 'invisible' minor state(s) cannot be obtained from CPMG data alone...
March 21, 2018: Journal of Biomolecular NMR
Emma Langella, Martina Buonanno, Daniela Vullo, Nina Dathan, Marilisa Leone, Claudiu T Supuran, Giuseppina De Simone, Simona Maria Monti
Human carbonic anhydrase IX (hCA IX) is a tumour-associated enzyme present in a limited number of normal tissues, but overexpressed in several malignant human tumours. It is a transmembrane protein, where the extracellular region consists of a greatly investigated catalytic CA domain and a much less investigated proteoglycan-like (PG) domain. Considering its important role in tumour biology, here, we report for the first time the full characterization of the PG domain, providing insights into its structural and functional features...
March 21, 2018: Cellular and Molecular Life Sciences: CMLS
Natalja Vogt, Ilya I Marochkin, Anatolii N Rykov
The accurate molecular structure of picolinic acid has been determined from experimental data and computed at the coupled cluster level of theory. Only one conformer with the O[double bond, length as m-dash]C-C-N and H-O-C[double bond, length as m-dash]O fragments in antiperiplanar (ap) positions, ap-ap, has been detected under conditions of the gas-phase electron diffraction (GED) experiment (Tnozzle = 375(3) K). The semiexperimental equilibrium structure, rsee, of this conformer has been derived from the GED data taking into account the anharmonic vibrational effects estimated from the ab initio force field...
March 22, 2018: Physical Chemistry Chemical Physics: PCCP
Tanveer A Wani, Ahmed H Bakheit, M A Abounassif, Seema Zargar
Binding of therapeutic agents to plasma proteins, particularly to serum albumin, provides valuable information in the drug development. This study was designed to evaluate the binding interaction of neratinib with bovine serum albumin (BSA). Neratinib blocks HER2 signaling and is effective in trastuzumab-resistant breast cancer treatment. Spectrofluorometric, UV spectrophotometric, and fourier transform infrared (FT-IR) and molecular docking experiments were performed to study this interaction. The fluorescence of BSA is attributed to the presence of tryptophan (Trp) residues...
2018: Frontiers in Chemistry
Claudia M Balzaretti, Katia Razzini, Silvia Ziviani, Sabrina Ratti, Vesna Milicevic, Luca M Chiesa, Sara Panseri, Marta Castrica
The purpose of this study was to elaborate a checklist with an inspection scoring system at national level in order to assess compliance with sanitary hygiene requirements of food services. The inspection scoring system was elaborated taking into account the guidelines drawn up by NYC Department of Food Safety and Mental Hygiene. Moreover the checklist was used simultaneously with the standard inspection protocol adopted by Servizio Igiene Alimenti Nutrizione ( Servizio Igiene Alimenti Nutrizione - Ss. I.A...
October 20, 2017: Italian Journal of Food Safety
Sang Jun Song, Cheol Hee Park, Hu Liang, Sang Jun Kim
Noise in the knee joint is a common symptom that often leads to outpatient clinic visits. However, there have been no previous review articles regarding noise around the knee despite its high prevalence. We will review the noise characteristics according to sound nature and onset as well as factors for differentiation between physiological and pathological noises. In addition, we will describe causes of the physiological and pathological noises and management of noise in the knee. An appropriate review of the characteristics of noise, its pathophysiology, and factors for differentiation between physiological and pathological noises can facilitate patient guidance...
March 2018: Clinics in Orthopedic Surgery
Shuri Aoki, Hideomi Yamashita, Akihiro Haga, Kanabu Nawa, Toshikazu Imae, Wataru Takahashi, Osamu Abe, Keiichi Nakagawa
The present study sought to evaluate the impact of the flattening filter-free (FFF) technique in volumetric modulated arc therapy for lung stereotactic body radiotherapy. Its clinical safety and availability were compared with the flattening filter (FF) method. The cases of 65 patients who underwent lung volumetric modulated arc therapy-stereotactic body radiotherapy (VMAT-SBRT) using FF or FFF techniques were reviewed. A total of 55 Gy/4 fractions (fr) was prescribed for peripheral lesions or 56 Gy/7 fr for central lesions...
March 2018: Oncology Letters
Harita Gogri, Sabita Ray, Snehal Agrawal, S Aruna, Kanjaksha Ghosh, Ajit Gorakshakar
BACKGROUND: Molecular genotyping of ABO blood group system has identified more than 60 "O" group alleles based on the single-nucleotide polymorphisms present in the ABO gene. Heterogeneity of O group alleles has been observed in various countries from South America, Europe, Middle East, and Asia. India is a vast country with more than 1300 million population which is divided into various ethnic and tribal groups. However, very little is known about the heterogeneity of O alleles in Indians...
January 2018: Asian Journal of Transfusion Science
Simon Otjes
In political science the economic left-right dimension plays a central role. A growing body of evidence shows that the economic policy preferences of a large segment of citizens do not scale sufficiently. Using Mokken scale analysis, this study determines the causes of this phenomenon. Differences in the extent to which the economic policy preferences of citizens fit the left-right dimension can be explained in terms of the interaction between individual level and political system-level variables: citizens who spend more attention to politicians with views that conform to the left-right dimension, have views that conform to the left-right dimension...
2018: Social Indicators Research
Siyuan Sima, Klaus Richter
Hsp90 is a highly conserved and abundant chaperone. It participates in essential cellular activities by supporting the maturation process of its client proteins, many of which are protein kinases and steroid receptors. Client processing is achieved via extensive conformational changes within the dimeric chaperone. This requires an ATP hydrolysis activity that is controlled by auto-inhibitory mechanisms and several structurally diverse cofactors. Especially the client-specificity of Hsp90 depends on client-specific cofactors, which can adapt Hsp90's activities to the client requirements at different conditions and in different cell types...
March 18, 2018: Biochimica et Biophysica Acta
Takenori Yamashita
In recent years, the appearance of MALDI-TOF MS made it possible to identify bacterial species in a short time. However, the sensitivity test has not largely shortened the time. When ESBL is suspected by routine examination, we speculate that there are many institutions conducting the inspection method conforming to the CLSI inspection procedure. When carrying out bacteria identification, susceptibility test and ESBL confirmation test from blood culture-positive specimens, the expected examination days are required for about 3 to 4 days, which is not quick...
March 25, 2018: JARMAM: Journal of the Association for Rapid Method and Automation in Microbiology
Antonio Bauzá, Antonio Frontera
In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen 'like-like' interactions. A preliminary CSD inspection revealed two predominant structural patterns, depending on the anti or syn conformation adopted by the substituents of the S₃/Se₃ bridge, leading to bifurcated or double chalcogen bonding interactions, respectively. In order to analyze these two relevant structural motifs we have used a series of S and Se derivatives Ch₃X₂ (Ch = S and Se and X = H, F, CN, and CF₃) which act as both electron donor (using the lone pairs) and acceptor (using the σ-holes) entities...
March 19, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
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