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Eliška Procházková, Andreas Kolmer, Julian Ilgen, Mira Schwab, Lukas Kaltschnee, Maic Fredersdorf, Volker Schmidts, Raffael C Wende, Peter R Schreiner, Christina M Thiele
We report on a detailed NMR spectroscopic study of the catalyst-substrate interaction of a highly enantioselective oligopeptide catalyst that is used for the kinetic resolution of trans-cycloalkane-1,2-diols via monoacylation. The extraordinary selectivity has been rationalized by molecular dynamics as well as density functional theory (DFT) computations. Herein we describe the conformational analysis of the organocatalyst studied by a combination of nuclear Overhauser effect (NOE) and residual dipolar coupling (RDC)-based methods that resulted in an ensemble of four final conformers...
November 23, 2016: Angewandte Chemie
Jason Shafrin, Anshu Shrestha, Amitabh Chandra, M Haim Erder, Vanja Sikirica
Differences in patient characteristics across trials may bias efficacy estimates from indirect treatment comparisons. To address this issue, matching-adjusted indirect comparison (MAIC) measures treatment efficacy after weighting individual patient data to match patient characteristics across trials. To date, however, there is no consensus on how best to implement MAIC. To address this issue, we applied MAIC to measure how two attention-deficit/hyperactivity disorder (ADHD) treatments (guanfacine extended release and atomoxetine hydrochloride) affect patients' ADHD symptoms, as measured by the ADHD Rating Scale IV score...
September 13, 2016: Health Economics
Jennifer Pocoski, Nanxin Li, Rajeev Ayyagari, Nikki Church, Monika Maas Enriquez, Quer Xiang, Sneha Kelkar, Ella X Du, Eric Q Wu, Jipan Xie
BACKGROUND: No head-to-head trials comparing recombinant factor VIII (rFVIII) products currently exist. This was a matching-adjusted indirect comparison (MAIC) study of efficacy of BAY 81-8973 with antihemophilic factor (recombinant) plasma/albumin-free method (rAHF-PFM) and turoctocog alfa for the prophylaxis of severe hemophilia A. METHODS: A systematic literature review was conducted to identify trials of rAHF-PFM and turoctocog alfa. Comparisons were conducted using BAY 81-8973 individual patient data (IPD) from LEOPOLD trials and published data from rAHF-PFM and turoctocog alfa trials...
2016: Journal of Blood Medicine
Areti Angeliki Veroniki, Sharon E Straus, Charlene Soobiah, Meghan J Elliott, Andrea C Tricco
BACKGROUND: Several indirect comparison methods, including network meta-analyses (NMAs), using individual patient data (IPD) have been developed to synthesize evidence from a network of trials. Although IPD indirect comparisons are published with increasing frequency in health care literature, there is no guidance on selecting the appropriate methodology and on reporting the methods and results. METHODS: In this paper we examine the methods and reporting of indirect comparison methods using IPD...
2016: BMC Medical Research Methodology
Suzy Van Sanden, Marta Pisini, Inge Duchesne, Angelika Mehnert, Jonathan Belsey
BACKGROUND: The need to assess relative efficacy in the absence of comparative clinical trials is a problem that is often encountered in economic modeling. The use of matching adjusted indirect comparison (MAIC) in this situation has been suggested. We present the results of a MAIC used to evaluate the incremental benefit offered by adding simeprevir (SMV) to standard therapy in the treatment of patients infected with genotype 4 hepatitis C virus (HCV). METHODS: Individual patient data for a single arm study evaluating the use of SMV with peginterferon alfa 2a + ribavirin (PR) in genotype 4 HCV were available (RESTORE study)...
2016: Current Medical Research and Opinion
Maic Fredersdorf, Robert Göstl, Andreas Kolmer, Volker Schmidts, Peter Monecke, Stefan Hecht, Christina M Thiele
Stimuli responsive compounds and materials are of high interest in synthetic chemistry and materials science, with light being the most intriguing stimulus due to the possibility to remote control the physicochemical properties of a molecule or a material. There is a constant quest to design photoswitches with improved switching efficiency and especially diarylethene-type switches promise photo cyclization quantum yields up to unity. However, only limited attention has been paid towards the influence of the solution conformation on the switching efficiency...
October 5, 2015: Chemistry: a European Journal
James E Signorovitch, Keith A Betts, Yan Song, Rachael A Sorg, Junlong Li, Ajay S Behl, Anupama Kalsekar
AIM: Efficacy and safety comparison of daclatasvir/asunaprevir (DCV + ASV) versus peginterferon-α/ribavirin (A/R) alone or combined with telaprevir, boceprevir, simeprevir or sofosbuvir in chronic genotype 1b hepatitis C virus infection. METHODS: Network meta-analysis (NMA) and matching-adjusted indirect comparisons (MAICs). RESULTS: Among treatment-naive patients, DCV + ASV demonstrated higher sustained virologic response (SVR) rates than telaprevir + A/R, boceprevir + A/R and A/R in NMA and MAICs and simeprevir + A/R in NMA...
November 2015: Journal of Comparative Effectiveness Research
Sandra Schulz, Dimitri Gerhardt, Björn Meyer, Maic Seegel, Bernhard Schubach, Carsten Hopf, Katerina Matheis
Matrix-assisted laser desorption/ionization mass spectrometry imaging is an emerging powerful technique in drug metabolism and pharmacokinetics research. Despite recent progress in mass-spectrometry-based localization and relative quantification of small-molecule drugs and their metabolites in tissue, improved methods for drug extraction/ionization are required. Furthermore, relative quantification of drugs by mass spectrometry imaging in larger rodent cohorts is a necessary proof-of-concept study to demonstrate the utility of such a workflow in an industrial setting...
November 2013: Analytical and Bioanalytical Chemistry
Vanja Sikirica, Robert L Findling, James Signorovitch, M Haim Erder, Ryan Dammerman, Paul Hodgkins, Mei Lu, Jipan Xie, Eric Q Wu
BACKGROUND: No head-to-head clinical trials have been published comparing guanfacine extended release (GXR) and atomoxetine (ATX): two nonstimulants approved for the treatment of attention-deficit/hyperactivity disorder (ADHD). However, other study designs or methods could be used to indirectly compare these two medications. Matching-adjusted indirect comparison (MAIC) is a recent methodology that utilizes individual patient data (IPD) from clinical trials for one treatment and published aggregate data from another treatment to estimate the relative efficacy of both, providing rapid, reliable comparative efficacy results...
November 2013: CNS Drugs
Volker Schmidts, Maic Fredersdorf, Tilo Lübken, Andrea Porzel, Norbert Arnold, Ludger Wessjohann, Christina M Thiele
The hygrophorones, a class of cyclopentenones isolated from fruiting bodies of the genus Hygrophorus (basidiomycetes), show promising antifungal activity. While the constitution of 4,6-diacetylhygrophorone A(12) (3) and the relative configuration of the stereogenic centers in the cyclopentenone ring were elucidated using standard NMR and MS techniques, the relative configuration of the exocyclic stereogenic center could not be assigned. By introducing a sample of 3 into an alignment medium and measuring anisotropic NMR parameters, namely, residual dipolar couplings, we were able to unambiguously determine the relative configuration of all three stereogenic centers in 4,6-diacetylhygrophorone A(12) simultaneously by fitting several structure proposals to the experimental data...
May 24, 2013: Journal of Natural Products
Ahmed Moussa, Djebli Noureddine, S M Hammoudi, Aissat Saad, Akila Bourabeh, Hemida Houari
OBJECTIVE: To evaluate the additive action of ginger starch on the antifungal activity of honey against Candida albicans (C. albicans). METHODS: C. albicans was used to determine the minimum inhibitory concentration (MIC) of four varieties of Algerian honey. Lower concentrations of honey than the MIC were incubated with a set of concentrations of starch and then added to media to determine the minimum additive inhibitory concentration (MAIC). RESULTS: The MIC for the four varieties of honey without starch against C...
April 2012: Asian Pacific Journal of Tropical Biomedicine
M Haim Erder, Jipan Xie, James E Signorovitch, Kristina S Chen, Paul Hodgkins, Mei Lu, Eric Q Wu, Vanja Sikirica
BACKGROUND: About 7% of children and adolescents are diagnosed with attention-deficit/hyperactivity disorder (ADHD) in the US. Patients with ADHD who are intolerant of or do not have an optimal response to stimulants often use non-stimulants as alternative therapies. Guanfacine extended-release (GXR) and atomoxetine (ATX) are the only non-stimulants approved by the US Food and Drug Administration for once-daily use in the treatment of children and adolescents with ADHD in the US. ATX has been on the market since 2002 while GXR was recently approved in 2009...
November 1, 2012: Applied Health Economics and Health Policy
James E Signorovitch, Vanja Sikirica, M Haim Erder, Jipan Xie, Mei Lu, Paul S Hodgkins, Keith A Betts, Eric Q Wu
OBJECTIVE: In the absence of head-to-head randomized trials, indirect comparisons of treatments across separate trials can be performed. However, these analyses may be biased by cross-trial differences in patient populations, sensitivity to modeling assumptions, and differences in the definitions of outcome measures. The objective of this study was to demonstrate how incorporating individual patient data (IPD) from trials of one treatment into indirect comparisons can address several limitations that arise in analyses based only on aggregate data...
September 2012: Value in Health: the Journal of the International Society for Pharmacoeconomics and Outcomes Research
Gen Hua Yue, Jun Hong Xia, Feng Liu, Grace Lin
Movement of individuals influences individual reproductive success, fitness, genetic diversity and relationships among individuals within populations and gene exchange among populations. Competition between males or females for mating opportunities and/or local resources predicts a female bias in taxa with monogamous mating systems and a male-biased dispersal in polygynous species. In birds and mammals, the patterns of dispersal between sexes are well explored, while dispersal patterns in protandrous hermaphroditic fish species have not been studied...
2012: PloS One
Laila J Jallo, Chinmay Ghoroi, Lakxmi Gurumurthy, Utsav Patel, Rajesh N Davé
Improvement in flow and bulk density, the two most important properties that determine the ease with which pharmaceutical powders can be handled, stored and processed, is done through surface modification. A limited design of experiment was conducted to establish a standardized dry coating procedure that limits the extent of powder attrition, while providing the most consistent improvement in angle of repose (AOR). The magnetically assisted impaction coating (MAIC) was considered as a model dry-coater for pharmaceutical powders; ibuprofen, acetaminophen, and ascorbic acid...
February 28, 2012: International Journal of Pharmaceutics
Takashi Naka, Noboru Nakata, Shinji Maeda, Reina Yamamoto, Matsumi Doe, Seiko Mizuno, Mamiko Niki, Kazuo Kobayashi, Hisashi Ogura, Masahiko Makino, Nagatoshi Fujiwara
The Mycobacterium avium-M. intracellulare complex (MAIC) is divided into 28 serotypes by a species-specific glycopeptidolipid (GPL). Previously, we clarified the structures of serotype 7 GPL and two methyltransferase genes (orfA and orfB) in serotype 12 GPL. This study elucidated the chemical structure, biosynthesis gene, and host innate immune response of serotype 13 GPL. The oligosaccharide (OSE) structure of serotype 13 GPL was determined to be 4-2'-hydroxypropanoyl-amido-4,6-dideoxy-β-hexose-(1 → 3)-4-O-methyl-α-L-rhamnose-(1 → 3)-α-L-rhamnose-(1 → 3)-α-L-rhamnose-(1 → 2)-α-L-6-deoxy-talose by using chromatography, mass spectrometry, and nuclear magnetic resonance (NMR) analyses...
October 2011: Journal of Bacteriology
M Kinbara, Y Nagai, T Takano-Yamamoto, S Sugawara, Y Endo
BACKGROUND: Information concerning cross-reactivity among metal allergens is scarce. We previously devised a murine metal allergy model using lipopolysaccharide (LPS) as an adjuvant. LPS reduces the minimum allergy-inducing concentration (MAIC) of metals at both the sensitization and the elicitation steps. OBJECTIVES: Here, we examined allergic cross-reactivity among some metals in this murine model, and compared the effects of ultrapure (99·99% or more) and low purity (93-99%) metal salts...
November 2011: British Journal of Dermatology
M Kinbara, N Sato, T Kuroishi, T Takano-Yamamoto, S Sugawara, Y Endo
BACKGROUND: Nickel (Ni) is the major cause of contact allergy. We previously found that lipopolysaccharide (LPS, a cell-surface component of gram-negative bacteria) markedly promotes Ni allergy in a murine model. Establishing the minimum concentration or amount of Ni needed to induce allergic responses may help us to prevent or reduce such responses. OBJECTIVES: Using the above murine model, we examined the influence of LPS on the minimum allergy-inducing concentrations of Ni (Ni-MAICs) at the sensitization step and at the elicitation step...
February 2011: British Journal of Dermatology
Kyle R Tom, Michael C Newman, John Schmerfeld
Mercury trophic transfer in the South River (VA, USA) was modeled to guide river remediation decision making. Sixteen different biota types were collected at six sites within 23 river miles. Mercury biomagnification was modeled using a general biomagnification model based on delta(15)N and distance from the historic mercury release. Methylmercury trophic transfer was clearer than that for total Hg and, therefore, was used to build the predictive model (r(2) (prediction) = 0.76). The methylmercury biomagnification factors were similar among sites, but model intercept did increase with distance down river...
April 2010: Environmental Toxicology and Chemistry
Kazutoshi Kikkawa, Hidetaka Okada, Takashi Mori
We tried to establish an age-predictive equation from kinematic and kinetic parameters during walking using the 2007 Okada database of Japanese elderly. Some predictive equations were established for each gender (109 males and 139 females)--once for all variables, second for the stepwise variable selection method. The range of motion (ROM) of knee and hip and step length are the stable parameters in age-predictive models for both genders. Although the model achieved the Minimum Akaike's Information Criterion Estimate (MAICE), it did not reflect sufficiently the regimes of variable selection...
April 2010: Rejuvenation Research
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