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Tommaso Giovannini, Gianluca Del Frate, Piero Lafiosca, Chiara Cappelli
We present a computational methodology based on a polarizable Quantum Mechanical (QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical Activity (VOA) spectra of chiral systems. This approach is applied for the calculation of Infrared (IR), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) spectra of aqueous solutions of (l)-methyl lactate and (S)-glycidol. Remarkable agreement between calculations and experiments is reported, showing the reliability and accuracy of the methodology, especially with respect to standard continuum solvation approaches...
March 21, 2018: Physical Chemistry Chemical Physics: PCCP
Cyril Chivot, Hervé Deramond, Roger Bouzerar, Thierry Yzet
PURPOSE: To evaluate the feasibility and safety of using the FemoSeal vascular closure device (VCD) to seal 8F access sites during mechanical thrombectomy for stroke. METHODS: A retrospective review of a prospective database was undertaken to evaluate the safety and efficacy of femoral arterial closure using FemoSeal device in all patients who underwent mechanical thrombectomy using an 8F sheath between January 2015 and July 2017. Efficacy endpoints were the successful deployment of the system and haemostasis success...
March 14, 2018: European Journal of Vascular and Endovascular Surgery
Chong Chyn Chua, Hui Yin Lim, Khai Li Chai, Jeremy Ong, Shirlene Sim, Colin Wood, Michael Dickinson, Philip Campbell, Jennifer Hempton, Hayley King, Claire Dowsing, Krystal Bergin, Sharon Muir, Simon Gibbs, Andrew Grigg
Bortezomib-based induction is often used in transplant-eligible patients with myeloma. The optimal peripheral blood stem cell (PBSC) mobilisation strategy in this context is unclear. We reviewed the efficacy of G-CSF alone (G-alone) vs. G-CSF and cyclophosphamide (G-cyclo: standard dose: 1.5-2 g/m2 ; high dose: 3-4 g/m2 ) PBSC mobilisation strategies in 288 patients who only received bortezomib, cyclophosphamide and dexamethasone (VCD) induction prior to autograft across six apheresis centres from November 2012 to June 2017...
March 9, 2018: Bone Marrow Transplantation
Humberto E Ortega, João M Batista, Weilan G P Melo, Jon Clardy, Mônica T Pupo
The known antibiotic and cytotoxic compounds griseorhodin A ( 1 ) and griseorhodin C ( 2 ) were produced in solid culture by Streptomyces puniceus AB10, which was isolated from the leaf-cutter ant Acromyrmex rugosus rugosus . Their absolute configurations were unambiguously established as 6 S ,6a R ,7 S ,8 S and 6 R ,6a R ,7 S ,8 R , respectively, using vibrational circular dichroism (VCD) and density functional theory (DFT) calculations.
December 13, 2017: Tetrahedron Letters
Marek Masnyk, Aleksandra Butkiewicz, Marcin Górecki, Roman Luboradzki, Piotr Paluch, Marek J Potrzebowski, Jadwiga Frelek
With the use of inexpensive commercially available abietic acid, a whole series of abietane enones have been prepared in high yields. The structures of all the products obtained were determined by comprehensive spectroscopic analysis with particular emphasis on the use of advanced NMR techniques, comparison with previously reported data, and where possible by single crystal X-ray diffraction. However, in cases where X-ray crystallography was not applicable or compounds tested were unstable, a final stereochemical assignment could be only inferred by electronic circular dichroism (ECD) supported by vibrational circular dichroism (VCD) to increase credibility...
March 1, 2018: Journal of Organic Chemistry
María Mar Quesada-Moreno, Albert Virgili, Eva Monteagudo, Rosa M Claramunt, Juan Ramón Avilés-Moreno, Juan Jesús López-González, Ibon Alkorta, José Elguero
For the first time, the success of a methodology for the determination of enantiomeric excess (% ee) in chiral solid samples by vibrational circular dichroism (VCD) spectroscopy is reported. We have used camphor to determine the % ee in a blind sample constituted by a mixture of its two enantiomers as a test for the validity of our approach. IR and VCD spectra of different enantiomeric mixtures of R/S-camphor in Nujol mulls were recorded and linear regressions of VCD intensities (ΔAbs.) vs. % ee for selected bands were found...
February 19, 2018: Analyst
Subhojyoti Chatterjee, Seth Olsen, Ewan W Blanch, Feng Wang
Resveratrol (RSVL) is a stilbenoid phytoalexin with promised myriad health benefits predominantly attributed to the trans (E) diastereomeric form. A recent study has implicated the Z (cis) diastereomer in human health. This stereoisomer binds with high affinity to human tyrosyl-tRNA synthetase, initiating a downstream cascade that promotes the expression of genes associated with the cellular stress response. We discovered that the non-planar structure of cis-resveratrol conformer possesses certain chiral signals in its simulated vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra...
February 17, 2018: Journal of Physical Chemistry. B
Tamara Šmidlehner, Ivo Piantanida, Gennaro Pescitelli
The structural characterization of non-covalent complexes between nucleic acids and small molecules (ligands) is of a paramount significance to bioorganic research. Highly informative methods about nucleic acid/ligand complexes such as single crystal X-ray diffraction or NMR spectroscopy cannot be performed under biologically compatible conditions and are extensively time consuming. Therefore, in search for faster methods which can be applied to conditions that are at least similar to the naturally occurring ones, a set of polarization spectroscopy methods has shown highly promising results...
2018: Beilstein Journal of Organic Chemistry
Daqian Jiang, Wei-Qiang Chen, Xianlai Zeng, Linbin Tang
Bisphenol A (BPA), a synthetic organic chemical, is creating a new category of ecological and human health challenges due to unintended leakage. Effectively managing the use and leakage of BPA can benefit from an understanding of the anthropogenic BPA cycle (i.e., the size of BPA flows and stocks). In this work, we provide a dynamic analysis of the anthropogenic BPA cycle in China for 2000-2014. We find that China's BPA inflows haveconsumption has increased 10-fold since 2000, to approximately ~3 million tonnes/year...
February 13, 2018: Environmental Science & Technology
Sumana Ghosh, Mau Sinha, Anamika Bhattacharyya, Suresh Sadhasivam, Jayasundarnaidu Megha, Sreedhar Reddy, Swamini Saini, Himanshi Singh, Deepak Kumar, Simar Preet Kaur, Mallika Mishra, Dandamudi Usharani, Shamik Ghosh, Shiladitya Sengupta
Acne is a multifactorial skin disease, underpinned by colonization of Propionibacterium acnes and inflammation. The emergence of resistant Propionibacterium acnes strains has affected the current acne treatment algorithm. This setback served as an impetus for rationally designing a library of next-generation antibiotics that exhibit a bactericidal effect on resistant Propionibacterium acnes as well as exert an immunomodulatory function to reduce inflammation. In silico screening revealed that one of the molecules, VCD-004, exhibits improved mode of binding to bacterial DNA gyrase...
January 30, 2018: Journal of Investigative Dermatology
Yanchun Tao, Yuqing Wu, Liping Zhang
The developments of two-dimensional correlation spectroscopy (2DCOS) applications in protein studies are discussed, especially for the past two decades. The powerful utilities of 2DCOS combined with various analytical techniques in protein studies are summarized. The emphasis is on the vibration spectroscopic techniques including IR, NIR, Raman and optical activity (ROA), as well as vibration circular dichroism (VCD) and fluorescence spectroscopy. In addition, some new developments, such as hetero-spectral 2DCOS, moving-window correlation, and model based correlation, are also reviewed for their utility in the investigation of the secondary structure, denaturation, folding and unfolding changes of protein...
January 31, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
José Luis Arredondo-García, Sri Rezeki Hadinegoro, Humberto Reynales, Mary Noreen Chua, Doris Maribel Rivera Medina, Tawee Chotpitayasunondh, Ngoc Huu Tran, Carmen C Deseda, Dewa Nyoman Wirawan, Margarita Cortés Supelano, Carina Frago, Edith Langevin, Diana Coronel, Thelma Laot, Ana Paula Perroud, Leilani Sanchez, Matthew Bonaparte, Kriengsak Limkittikul, Danaya Chansinghakul, Sophia Gailhardou, Fernando Noriega, T Anh Wartel, Alain Bouckenooghe, Betzana Zambrano
Objective; Our objective was to describe the risk of hospital admission for virologically-confirmed dengue (VCD) and the risk of clinically-severe hospitalised VCD occurring up to four years post-first dose (Years 1 to 4) in three randomised clinical trials comparing tetravalent dengue vaccine to placebo. Methods; The RRs (relative risks) for hospitalised VCD from first dose to Year-4 were estimated by year and age-group in individual and combined studies. Results; Overall, from Year-1 to Year-4, 233 and 228 participants had ≥1 episode of hospitalised VCD in the vaccinated (N=22,603) and placebo groups (N=11,301), respectively (RR=0...
February 2, 2018: Clinical Microbiology and Infection
J J Braun, C Delmas, A Charloux, P Schultz, F de Blay
INTRODUCTION: Vocal cord dyskinesia or vocal cord dysfunction (VCD) is characterized by intermittent abnormal adduction of the vocal cords leading to airflow limitation at the level of the larynx, in the absence of local organic disease. It may occur in isolation or in association with asthma. The pathophysiology is complex and poorly understood. Wheeze, stridor or apparent upper airway obstruction are the most common symptoms. It occurs in a wide age range, more commonly in women, and diagnosis is often delayed and leads to unnecessary treatments (intubation, tracheostomy and high dose steroids)...
January 31, 2018: Revue des Maladies Respiratoires
Z Z Kirshner, R B Gibbs
Western blot is routinely used to quantify differences in the levels of target proteins in tissues. Standard methods typically use measurements of housekeeping proteins to control for variations in loading and protein transfer. This is problematic, however, when housekeeping proteins also are affected by experimental conditions such as injury, disease, and/or gonadal hormone manipulations. Our goal was to evaluate an alternative and perhaps superior method for conducting Western blot analysis of brain tissue homogenates from rats with distinct physiologically relevant gonadal hormone states...
January 30, 2018: Molecular and Cellular Endocrinology
Jiří Kessler, Valery Andrushchenko, Josef Kapitán, Petr Bouř
Vibrational circular dichroism (VCD) spectroscopy is an excellent method to determine the secondary structure of proteins in solution. Comparison of experimental spectra with quantum-chemical simulations represents a convenient and objective way to extract information on the structure. This has been difficult for such large molecules where approximate theoretical models have to be used. In the present study we applied the Cartesian-coordinate based tensor transfer (CCT) making it possible to extend the density functional theory (DFT) and model spectral intensities of large globular proteins nearly at quantum-chemical precision...
January 31, 2018: Physical Chemistry Chemical Physics: PCCP
Nayara Pestana-Oliveira, Bruna Kalil, Cristiane Mota Leite, Ruither Oliveira Gomes Carolino, Lucas Kniess Debarba, Lucila Leico Kagohara Elias, José Antunes-Rodrigues, Janete A Anselmo-Franci
Chronic exposure to 4-vinylcycloxene diepoxide (VCD) in rodents accelerates the natural process of ovarian follicular atresia modelling perimenopause in women. We investigated why estrogen therapy is beneficial for symptomatic women despite normal or high estrogen levels during perimenopause. Female rats (28 d) were injected daily with VCD or oil for 15 d; 55-65 d after the first injection, pellets of 17β-estradiol or oil were inserted subcutaneously. Around 20 d after, the rats were euthanized (control rats on diestrus and estradiol-treated 21 d after pellets implants)...
January 2018: ENeuro
Batsaikhan Mijiddorj, Shiho Kaneda, Hisako Sato, Yuki Kitahashi, Namsrai Javkhlantugs, Akira Naito, Kazuyoshi Ueda, Izuru Kawamura
Bombinin H4 is an antimicrobial peptide that was isolated from the toad Bombina variegata. Bombinin H family peptides are active against gram-positive, gram-negative bacteria, and fungi as well as the parasite Leishmania. Among them, bombinin H4 (H4), which contains d-allo-isoleucine (d-allo-Ile) as the second residue in its sequence, is the most active, and its l-isomer is bombinin H2 (H2). H4 has a significantly lower LC50 than H2 against Leishmania. However, the atomic-level mechanism of the membrane interaction and higher activity of H4 has not been clarified...
January 11, 2018: Biochimica et Biophysica Acta
N Daugey, N De Rycke, T Brotin, T Buffeteau
The two enantiomers of 2,2'-bioxirane were synthesized, and their chiroptical properties were thoroughly investigated in various solvents by polarimetry, vibrational circular dichroism (VCD), and Raman optical activity (ROA). Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVTZ level revealed the presence of three conformers (G+ , G- , and cis) with Gibbs populations of 51, 44, and 5% for the isolated molecule, respectively. The population ratios of the two main conformers were modified for solvents exhibiting higher dielectric constants (G- form decreases whereas G+ form increases)...
January 9, 2018: Chirality
Eric Plennevaux, Annick Moureau, José L Arredondo-García, Luis Villar, Punnee Pitisuttithum, Ngoc H Tran, Matthew Bonaparte, Danaya Chansinghakul, Diana L Coronel, Maïna L'Azou, R Leon Ochiai, Myew-Ling Toh, Fernando Noriega, Alain Bouckenooghe
Background: We previously reported that vaccination with the tetravalent dengue vaccine (CYD-TDV; Dengvaxia) may bias the diagnosis of dengue based on immunoglobulin M (IgM) and immunoglobulin G (IgG) assessments. Methods: We undertook a post hoc pooled analysis of febrile episodes that occurred during the active surveillance phase (the 25 months after the first study injection) of 2 pivotal phase III, placebo-controlled CYD-TDV efficacy studies that involved ≥31000 children aged 2-16 years across 10 countries in Asia and Latin America...
December 30, 2017: Clinical Infectious Diseases: An Official Publication of the Infectious Diseases Society of America
Héctor M Arreaga-González, Julio C Pardo-Novoa, Rosa E Del Río, Gabriela Rodríguez-García, J Martín Torres-Valencia, J Jesús Manríquez-Torres, Carlos M Cerda-García-Rojas, Pedro Joseph-Nathan, Mario A Gómez-Hurtado
A methodology to determine the enantiomeric excess and the absolute configuration (AC) of natural epoxythymols was developed and tested using five constituents of Ageratina glabrata. The methodology is based on enantiomeric purity determination employing 1,1'-bi-2-naphthol (BINOL) as a chiral solvating agent combined with vibrational circular dichroism (VCD) measurements and calculations. The conformational searching included an extensive Monte Carlo protocol that considered the rotational barriers to cover the whole conformational spaces...
December 26, 2017: Journal of Natural Products
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