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Dinakaran Murugesan, Peter C Ray, Tracy Bayliss, Gareth A Prosser, Justin R Harrison, Kirsteen Green, Candice Soares de Melo, Tzu-Shean Feng, Leslie J Street, Kelly Chibale, Digby F Warner, Valerie Mizrahi, Ola Epemolu, Paul Scullion, Lucy Ellis, Jennifer Riley, Yoko Shishikura, Liam Ferguson, Maria Osuna-Cabello, Kevin D Read, Simon R Green, Dirk A Lamprecht, Peter M Finin, Adrie J C Steyn, Thomas R Ioerger, Jim Sacchettini, Kyu Y Rhee, Kriti Arora, Clifton E Barry Iii, Paul G Wyatt, Helena Ingrid M Boshoff
Mycobacterium tuberculosis (MTb) possesses two non-proton pumping type II NADH dehydrogenase (NDH-2) enzymes which are predicted to be jointly essential for respiratory metabolism.. Furthermore, the structure of a closely related bacterial NDH-2 has been reported recently, allowing for the structure-based design of small-molecule inhibitors. Herein, we disclose MTb whole-cell structure-activity relationships (SAR) for a series of 2-mercapto-quinazolinones which target the ndh encoded NDH-2 with nanomolar potencies...
March 9, 2018: ACS Infectious Diseases
Weiwei Zhang, Adri C T van Duin
The ReaxFF protein reactive force field (protein-2013) has been successfully employed to simulate the biomolecules and membrane fuel cells, but it inaccurately describes the weak interaction of functionalized hydrocarbon/water molecules in condensed phase, especially for the density. In this article, the development of a ReaxFF force field (CHON-2017_weak) on the basis of protein-2013 is presented that improves the weak interaction description between carbon, hydrogen, oxygen and nitrogen. To examine the quality of the force field, we performed a series of molecular dynamics simulations with model systems...
March 8, 2018: Journal of Physical Chemistry. B
Ingrid G M Poodt, Guusje Vugts, Adriana J G Maaskant-Braat, Robert-Jan Schipper, Adri C Voogd, Grard A P Nieuwenhuijzen
BACKGROUND: Repeat sentinel lymph node biopsy (rSLNB) has increasingly been used in patients with ipsilateral breast tumor recurrence (IBTR). The safety in terms of regional disease control after this procedure remains unclear. This study evaluates occurrence of regional recurrence as first event in patients with IBTR and negative rSLNB, treated without additional lymph node dissection. PATIENTS AND METHODS: Data were obtained from the Sentinel Node and Recurrent Breast Cancer (SNARB) study...
March 1, 2018: Annals of Surgical Oncology
Muralikrishna Raju, Adri van Duin, Matthias Ihme
New phase diagrams for water confined in graphene nanocapillaries and single-walled carbon nanotubes (CNTs) are proposed, identifying ice structures, their melting points and revealing the presence of a solid-liquid critical point. For quasi-2D water in nanocapillaries, we show through molecular-dynamics simulations that AA stacking in multilayer quasi-2D ice arises from interlayer hydrogen-bonding and is stable up to three layers, thereby explaining recent experimental observations. Detailed structural and energetic analyses show that quasi-2D water can freeze discontinuously through a first-order phase transition or continuously with a critical point...
March 1, 2018: Scientific Reports
Mirjam Simoons, Adrie Seldenrijk, Hans Mulder, Tom Birkenhäger, Mascha Groothedde-Kuyvenhoven, Rob Kok, Cornelis Kramers, Wim Verbeeck, Mirjam Westra, Eric van Roon, Roberto Bakker, Henricus Ruhé
Currently, there is a lack of international and national guidelines or consensus documents with specific recommendations for electrocardiogram (ECG) screening and monitoring during antidepressant treatment. To make a proper estimation of the risk of cardiac arrhythmias and sudden (cardiac) death during antidepressant use, both the drug and patient-specific factors should be taken into account; however, solid evidence on how this should be done in clinical practice is lacking. Available recommendations on the management of QT(c) prolongation (with antidepressant treatment) emphasize that special attention should be given to high-risk patients; however, clinicians are in need of more concrete suggestions about how to select patients for ECG screening and monitoring...
February 26, 2018: Drug Safety: An International Journal of Medical Toxicology and Drug Experience
A S M Jonayat, Alan Kramer, Luca Bignardi, Paolo Lacovig, Silvano Lizzit, Adri C T van Duin, Matthias Batzill, Michael J Janik
Surface-confined mixed metal oxides can have different chemical properties compared to their host metal oxide support. For this reason, mixed transition metal oxides can offer tunable redox properties. Herein, we use density functional theory to predict the stability of the (0001) surface termination for mixed metal oxides consisting of Fe2 O3 , Cr2 O3 and V2 O3 . We show that the pure oxide surface stability can predict the surface segregation preference of the surface-confined mixed metal oxides. We focus on substitution of Fe in the V2 O3 (0001) surface, for which we observe that Fe substitution increases the reducibility of the resulting mixed metal oxide surface...
February 26, 2018: Physical Chemistry Chemical Physics: PCCP
Joseline A Houwman, Adrie H Westphal, Antonie J W G Visser, Jan Willem Borst, Carlo P M van Mierlo
Flavodoxins have a protein topology that can be traced back to the universal ancestor of the three kingdoms of life. Proteins with this type of architecture tend to temporarily misfold during unassisted folding to their native state and form intermediates. Several of these intermediate species are molten globules (MGs), which are characterized by a substantial amount of secondary structure, yet without the tertiary side-chain packing of natively folded proteins. An off-pathway MG is formed at physiological ionic strength in the case of the F44Y variant of Azotobacter vinelandii apoflavodoxin (i...
February 23, 2018: Physical Chemistry Chemical Physics: PCCP
Michael A Maccini, Nicholas J Westfall, Adrie Van Bokhoven, Marshall Scott Lucia, Wendy Poage, Paul D Maroni, Shandra S Wilson, Leonard Michael Glodé, Paul Arangua, Jay Newmark, Mitchell Steiner, Priya N Werahera, Elward David Crawford
BACKGROUND: The 4Kscore is a new commercially available blood-based diagnostic test which predicts risk for aggressive, clinically significant prostate cancer on prostate biopsy. The 4Kscore is currently restricted to patients who have not had a digital rectal exam (DRE) in the previous 96 h, owing to prior mixed data suggesting that prostate specific antigen (PSA) isoforms may increase by a statistically significant-if not necessarily clinically significant-amount shortly after DRE...
February 19, 2018: Prostate
Lidya Chaidir, Jessi Annisa, Sofiati Dian, Ida Parwati, Arlisa Alisjahbana, Feby Purnama, Adri van der Zanden, Ahmad Rizal Ganiem, Reinout van Crevel
We evaluated microbiological diagnosis of tuberculous (TB) meningitis in a referral hospital in Indonesia. Over a ten-year period, we examined cerebrospinal fluid (CSF) samples of 1180 adult meningitis suspects. Sensitivity of different methods was compared, and results were stratified for HIV status, disease severity, and CSF volume. TB meningitis was bacteriologically confirmed in 501 patients. Using clinical diagnosis as reference standard (n = 713), sensitivity of different methods was 12.2% (86/703) for microscopy, 42% (73/174) for Xpert MTB/RIF, 46...
January 9, 2018: Diagnostic Microbiology and Infectious Disease
Joana P C Pereira, Luuk A M van der Wielen, Adrie J J Straathof
A new approach was studied for bio-based production of methyl propionate, a precursor of methyl methacrylate. Recombinant E. coli cells were used to perform a cascade reaction in which 2-butanol is reduced to butanone using alcohol dehydrogenase, and butanone is oxidized to methyl propionate and ethyl acetate using a Baeyer-Villiger monooxygenase (BVMO). Product was removed by in situ stripping. The conversion was in line with a model comprising product formation and stripping kinetics. The maximum conversion rates were 1...
February 6, 2018: Bioresource Technology
Maria Dullaert-de Boer, Onno W Akkerman, Marloes Vermeer, Dorine L J Hess, Huib A M Kerstjens, Richard M Anthony, Tjip S van der Werf, Dick van Soolingen, Adri G M van der Zanden
[This corrects the article DOI: 10.1371/journal.pone.0190847.].
2018: PloS One
Muralikrishna Raju, Pavan B Govindaraju, Adri C T van Duin, Matthias Ihme
Recent theoretical and experimental studies reported ultra-high water permeability and salt rejection in nanoporous single-layer graphene. However, creating and controlling the size and distribution of nanometer-scale pores pose significant challenges to application of these membranes for water desalination. Graphyne and hydrogenated graphyne have tremendous potential as ultra-permeable membranes for desalination and wastewater reclamation due to their uniform pore-distribution, atomic thickness and mechano-chemical stability...
February 9, 2018: Nanoscale
Adrieli Sachett, Fernanda Bevilaqua, Rafael Chitolina, Cristiane Garbinato, Henrique Gasparetto, Jacir Dal Magro, Greicy M Conterato, Anna M Siebel
The occurrence of ractopamine (RAC) hydrochloride in water bodies is of significant concern due to its ecological impacts and toxicity to humans. RAC hydrochloride is a β-adrenergic agonist drug used as a feed additive to (1) improve feed efficiency, (2) rate of weight gain, and (3) increase carcass leanness in animals raised for their meat. This drug is excreted by animals in urine and introduced into the environment affecting nontarget organisms including fish. In wastewater released from farms, RAC concentrations were detected from 0...
February 6, 2018: Journal of Toxicology and Environmental Health. Part A
Amori Yee Mikami, David E Szwedo, Adri Khalis, Mary Jia, Jennifer Jiwon Na
We investigated the developmental implications of online social interactions among 590 youth transitioning to university. We observed friends' posts on participants' Facebook pages, and considered attributes of friends' posts used to indicate positive and negative relationship quality in face-to-face interactions. After statistical control of beginning-of-year functioning and participants' Facebook content, Facebook friends' deviant content posts (swearing; illegal/sexualized activities) predicted participants' lower grade point average, Facebook friends' posts indicating connection to participants predicted participants' lower psychopathology, and Facebook friends' verbal aggression posts predicted participants' lower institutional attachment, by the end of the year...
February 5, 2018: Journal of Research on Adolescence: the Official Journal of the Society for Research on Adolescence
Cecile Magis-Escurra, Richard M Anthony, Adri G M van der Zanden, Dick van Soolingen, Jan-Willem C Alffenaar
No abstract text is available yet for this article.
January 29, 2018: Lancet Respiratory Medicine
Dengpan Dong, Weiwei Zhang, Adri C T van Duin, Dmitry Bedrov
A combined reactive and non-reactive polarizable molecular dynamics simulations were used to probe the transport mechanisms of hydroxide in hydrated anion-exchange membranes (AEMs) comprised of poly(p-phenylene oxide)-functionalized with the quaternary ammonium cationic groups. The direct mapping of membrane morphologies between two models allowed to investigate the contributions of vehicular and Grotthuss mechanisms into hydroxide motion and correlate these mechanisms with the details of local structure. In AEMs with non-blocky polymer structure, where anion transport occurs through narrow (sub-nanometer size) percolating water channels, simulations indicate the importance of the Grotthuss mechanism...
February 1, 2018: Journal of Physical Chemistry Letters
Amani A Awaad, Haya F Alkanhal, Reham M El-Meligy, Ghada M Zain, Vidya D Sesh Adri, Dina A Hassan, Saleh I Alqasoumi
The aim of the present study was to evaluate the anti-ulcerative colitis activity of Calotropis procera. Different extracts of the investigated plant were evaluated; total alcohol extract, polar extract and non-polar extract. All the investigated extracts at doses 200 &400 mg/kg possessed a dose-dependent anti-ulcerative colitis potential when administrated for 5 consecutive days after colitis induction by acetic acid in rats. They reduced different parameters of UC. Only polar extract at both doses (200, 400 mg/kg) was more effective than the standard drug Prednisolone (50 mg/kg), it produced percent protection of control colitis by 63...
January 2018: Saudi Pharmaceutical Journal: SPJ: the Official Publication of the Saudi Pharmaceutical Society
Izabela M Krzyzewska, Judith B M Ensink, Laura Nawijn, Adri N Mul, Saskia B Koch, Andrea Venema, Vinod Shankar, Jessie L Frijling, Dirk J Veltman, Ramon J L Lindauer, Miranda Olff, Marcel M A M Mannens, Mirjam van Zuiden, Peter Henneman
Posttraumatic stress disorder (PTSD) is a debilitating psychiatric disorder that may develop after a traumatic event. Here we aimed to identify epigenetic and genetic loci associated with PTSD. We included 73 traumatized police officers with extreme phenotypes regarding symptom severity despite similar trauma history: n = 34 had PTSD and n = 39 had minimal PTSD symptoms. Epigenetic and genetic profiles were based on the Illumina HumanMethylation450 BeadChip. We searched for differentially methylated probes (DMPs) and differentially methylated regions (DMRs)...
January 23, 2018: European Journal of Human Genetics: EJHG
Maria Dullaert-de Boer, Onno W Akkerman, Marloes Vermeer, Dorine L J Hess, Huib A M Kerstjens, Richard M Anthony, Tjip S van der Werf, Dick van Soolingen, Adri G M van der Zanden
Real time PCR has become a dominant method for the highly sensitive detection of pathogens in clinical material. Real time PCR can generate a fluorescence signal by using fluorescence labelled probes, allowing us to detect and semi quantify the amount of amplified DNA. Here we test the variability of the detection system and cost implications of three different versions of the LightCycler® 480 (LC480), focusing on the intensity of fluorescence and Cq in monoplex and multiplex rtPCRs. For gastro-intestinal pathogens there was no correlation between the intensity of fluorescence and the Cq value in the different LC480 types...
2018: PloS One
Claudia Rosso Felipe, Alexandra Nicolau Ferreira, Adrieli Bessa, Tamiris Abait, Priscilla Ruppel, Mayara Ivani de Paula, Liliane Hiramoto, Laila Viana, Suelen Martins, Marina Cristelli, Wilson Aguiar, Juliana Mansur, Geovana Basso, Helio Tedesco Silva Junior, Jose Medina Pestana
Cytomegalovirus (CMV) infection in kidney transplantation has changed its clinical spectrum, mostly due to the current and more effective immunosuppression. In the absence of preventive strategies it is associated with significant morbi-mortality. OBJECTIVE: This study evaluated the incidence of CMV events and its effect on outcomes of kidney transplantation in recipients without pharmacological prophylaxis or targeted preemptive treatment. RESULTS: The study cohort comprised 802 recipients of kidney transplants between 04/30/2014 and 04/30/2015...
October 2017: Jornal Brasileiro de Nefrologia: ʹorgão Oficial de Sociedades Brasileira e Latino-Americana de Nefrologia
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