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Jens Kildgaard, Kurt V Mikkelsen, Merete Bilde, Jonas Elm
We present a new systematic configurational sampling algorithm for investigating the potential energy surface of hydrated atmospheric molecular clusters. The algo- rithm is based on creating a Fibonacci sphere around each atom in the cluster and adding water molecules to each point in 9 different orientations. To allow the sam- pling of water molecules to existing hydrogen bonds, the cluster is displaced along the hydrogen bond and a water molecule is placed in between in three different ori- entations. Generated redundant structures are eliminated based on minimizing the root mean square distance (RMSD) of different conformers...
May 9, 2018: Journal of Physical Chemistry. A
D Lorente, D Olmos, J Mateo, D Dolling, D Bianchini, G Seed, P Flohr, M Crespo, I Figueiredo, S Miranda, H I Scher, L W M M Terstappen, J S de Bono
Background: The development of treatment response and surrogate biomarkers for advanced prostate cancer care is an unmet clinical need. Patients with baseline circulating tumor cell counts (BLCTCs)<5/7.5 mL represent a good prognosis subgroup, but are non-evaluable for response assessment (decrease in CTCs). The aim of the study is to determine the value of any increase in CTCs (CTC Progression) as an indicator of progression in prostate cancer patients with low pre-treatment CTCs (<5)...
May 7, 2018: Annals of Oncology: Official Journal of the European Society for Medical Oncology
Gajadhar Joshi, Mandefro Y Teferi, Richards Miller, Shirin Jamali, Douglas Baird, Johan Van Tol, Hans Malissa, John M Lupton, Christoph Boehme
Conjugated polymers are fundamentally anisotropic in shape and with regard to electronic properties. Little is known as to how electronic anisotropy impacts the underlying characteristics of the electron spin, such as the coupling to orbital magnetic moments. Using multifrequency electrically detected magnetic resonance spectroscopy extending over twelve octaves in resonance frequency we explore the effect of spin-orbit cou-pling (SOC) by examining the pronounced broadening of reso-nance spectra with increasing field...
May 4, 2018: Journal of the American Chemical Society
Feng Pan, Odette Reifsnider, Ying Zheng, Irina Proskorovsky, Tracy Li, Jianming He, Sonja V Sorensen
OBJECTIVES: Treatment landscape in prostate cancer has changed dramatically with the emergence of new medicines in the past few years. The traditional survival partition model (SPM) cannot accurately predict long-term clinical outcomes because it is limited by its ability to capture the key consequences associated with this changing treatment paradigm. The objective of this study was to introduce and validate a discrete-event simulation (DES) model for prostate cancer. METHODS: A DES model was developed to simulate overall survival (OS) and other clinical outcomes based on patient characteristics, treatment received, and disease progression history...
April 2018: Value in Health: the Journal of the International Society for Pharmacoeconomics and Outcomes Research
Sara E Bianchi, Barbara E K Machado, Marília G C da Silva, Michelle M A da Silva, Lidiane Dal Bosco, Magno S Marques, Ana P Horn, Lara Persich, Fabiana C Geller, Débora Argenta, Helder F Teixeira, Cláudia M O Simões, Cristiana L Dora, Valquíria L Bassani
Several beneficial effects on the skin have been reported for coumestrol (COU), such as protection against photoaging and improvement of skin elasticity and thickness in postmenopausal women. However no reports on the effect of COU on wound healing were found. Nevertheless, COU has low aqueous solubility, which is a crucial limitation for biological tests. The present study was designed as a two-step experiment to evaluate the wound healing effect of COU. First, we used fibroblasts and the experimental in vitro artificial wound model, scratch assay, to compare the effects of COU free, dissolved in dimethyl sulfoxide (DMSO) or Dulbecco's modified Eagle's medium (DMEM), or associated with hydroxypropyl-β-cyclodextrin (HPβCD)...
April 14, 2018: European Journal of Pharmaceutical Sciences
Jiyu Zhang, Hongyan Di, Kai Luo, Zulfi Jahufer, Fan Wu, Zhen Duan, Alan Stewart, Zhuanzhuan Yan, Yanrong Wang
Melilotus albus and Melilotus officinalis are widely used in forage production and herbal medicine due to the biological activity of their coumarins, which have many biological and pharmacological activities, including anti-HIV and anti-tumor effects. To comprehensively evaluate M. albus and M. officinalis coumarin content (Cou), morphological variation, and molecular phylogeny, we examined the Cou, five morphological traits and the molecular characterization based on the trn L-F spacer and internal transcribed spacer (ITS) regions of 93 accessions...
April 2, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Lin Ling, Yang Jiang, Jiao Jing Meng, Li Ming Cai, Gui Cou Cao
Genetic modification of Cry-proteins from Bacillus thuringiensis (Bt) is a common practice in economically important crops to improve insecticide resistance and reduce the use of pesticides. However, introduction of these genes can have unintended side effects, which should be closely monitored for effective breeding and crop management. To determine the potential cause of these negative effects, we explored assimilate partitioning in the transgenic Bt rice line T1c-19 (Cry1C*), which was compared with that of its wild-type counterpart Minghui 63 (MH63) under different potassium fertilization application treatment conditions...
2018: PloS One
D Alan Nelson, Margrét V Bjarnadóttir, Vickee L Wolcott, Ritu Agarwal
Introduction: The use of opioids has increased drastically over the past few years and decades. As a result, concerns have mounted over serious outcomes associated with chronic opioid use (COU), including dependency and death. A greater understanding of the factors that are associated with COU will be critical if prescribers are to navigate potentially competing objectives to provide compassionate care, while reducing the overall opioid use problem. In this study, we study pain levels and opioid prescription volumes and their effects on the risk of COU...
March 26, 2018: Military Medicine
Darren M C Poon, Kuen Chan, Siu H Lee, Tim W Chan, Henry Sze, Eric K C Lee, Daisy Lam, Michelle F T Chan
Background: This study aimed to compare the efficacy of abiraterone acetate (AA) versus docetaxel (T) as first-line treatment in chemo-naïve metastatic castration-resistant prostate cancer (mCRPC) patients with or without the ineligible factors of the COU-AA-302 study (presence of visceral metastases, symptomatic disease, and/or Eastern Cooperative Oncology Group performance status ≥ 2). Materials and methods: The clinical records of chemo-naïve mCRPC patients who received AA in six public oncology centers or T in two of these centers between 2003 and 2014 were reviewed...
March 2018: Prostate International
Taemoon Song, Ji Eun Park, Young Keun Chung
The [Rh(COD)Cl]2 /xantphos/Cs2 CO3 system efficiently catalyzes the reductive N-alkylation of aryl nitro compounds with alcohols by a borrowing-hydrogen strategy to afford the corresponding imine products in good to excellent yields. In the absence of xantphos, the [Rh(COD)Cl]2 /Cs2 CO3 catalytic system behaves as an effective catalyst for the dehydrogenative coupling of alcohols to esters, with nitrobenzene as a hydrogen acceptor. The reactivity of the rhodium catalytic system can be easily manipulated to selectively afford the imine or ester...
April 6, 2018: Journal of Organic Chemistry
Benjamin R Pittman-Polletta, Allison Quach, Ali I Mohammed, Michael Romano, Krishnakanth Kondabolu, Nancy J Kopell, Xue Han, Michelle M McCarthy
Cortico-basal ganglia-thalamic (CBT) β oscillations (15-30 Hz) are elevated in Parkinson's disease and correlated with movement disability. To date, no experimental paradigm outside of loss of dopamine has been able to specifically elevate β oscillations in the CBT loop. Here, we show that activation of striatal cholinergic receptors selectively increased β oscillations in mouse striatum and motor cortex. In individuals showing simultaneous β increases in both striatum and M1, β partial directed coherence (PDC) increased from striatum to M1 (but not in the reverse direction)...
March 12, 2018: European Journal of Neuroscience
Rui Huang, Jiawei Li, Dereje Kebebe, Yumei Wu, Bing Zhang, Zhidong Liu
Tumor-targeted delivery is considered a crucial component of current anticancer drug development and is the best approach to increase the efficacy and reduce the toxicity. Nanomedicine, particularly ligand-based nanoparticles have shown a great potential for active targeting of tumor. Cell penetrating peptide is one of the promising ligands in a targeted cancer therapy. In this study, the gambogic acid-loaded nanostructured lipid carrier (GA-NLC) was modified with two kinds of cell penetrating peptides (cRGD and RGERPPR)...
November 2018: Drug Delivery
Karolina Kubiasová, Václav Mik, Jaroslav Nisler, Martin Hönig, Alexandra Husičková, Lukáš Spíchal, Zuzana Pěkná, Olga Šamajová, Karel Doležal, Ondřej Plíhal, Eva Benková, Miroslav Strnad, Lucie Plíhalová
Isoprenoid cytokinins play a number of crucial roles in the regulation of plant growth and development. To study cytokinin receptor properties in plants, we designed and prepared fluorescent derivatives of 6-[(3-methylbut-2-en-1-yl)amino]purine (N6 -isopentenyladenine, iP) with several fluorescent labels attached to the C2 or N9 atom of the purine moiety via a 2- or 6-carbon linker. The fluorescent labels included dansyl (DS), fluorescein (FC), 7-nitrobenzofurazan (NBD), rhodamine B (RhoB), coumarin (Cou), 7-(diethylamino)coumarin (DEAC) and cyanine 5 dye (Cy5)...
June 2018: Phytochemistry
Gregory T Sigurdson, Peipei Tang, M Mónica Giusti
The color expression of anthocyanins can be affected by a variety of environmental factors and structural characteristics. Anthocyanin acylation (type and number of acids) is known to be key, but the influence of acyl isomers (with unique stereochemistries) remains to be explored. The objective of this study was to investigate the effects of cis-trans configuration of the acylating group on the spectral and colorimetric properties of anthocyanins. Petunidin-3-rutinoside-5-glucoside (Pt-3-rut-5-glu) and Delphinidin-3-rutinoside-5-glucoside (Dp-3-rut-5-glu) and their cis and trans coumaroylated derivatives were isolated from black goji and eggplant, diluted in pH 1-9 buffers, and analyzed spectrophotometrically (380-700 nm) and colorimetrically (CIELAB) during 72 h of storage (25 °C, dark)...
March 7, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Eduardo Chagas Silva, Pramuditha L Abhayawardhana, Anatoliy V Lygin, Clark L Robertson, Mei Liu, Zhijun Liu, Raymond W Schneider
Although previous research showed that the purple symptom of Cercospora leaf blight (CLB) is associated with lower biomass of Cercospora cf. flagellaris and lower concentrations of cercosporin, a reactive oxygen species producer, as compared to blighted leaves, the hypothesis that the purple symptom is a plant reaction to the pathogen has never been tested. In this study, we demonstrated that high levels of coumestrol (COU) were associated with purple symptoms of CLB and that COU has strong antioxidant activity...
February 16, 2018: Phytopathology
Yihua Yang, Yingcai Meng, Enbo Zhang, Jinsong Ding
Lipid-polymer hybrid nanoparticles composed of polymer cores and lipid shells have been intensively studied as cancer drug delivery systems. The aim of the present study was to investigate the effect of phosphatidylcholine (PC) on physicochemical properties, stability and cellular uptake of lipid-poly(lactic-co-glycolic acid) (PLGA) hybrid nanoparticles. Coumarin-6 (cou-6) loaded hybrid nanoparticles (NPs) were prepared using PC with different alkyl chain lengths from C12 to C18, and were characterized by transmission electron microscopy (TEM), dynamic light scattering (DLS), and encapsulation efficiency (EE)...
July 1, 2018: Journal of Nanoscience and Nanotechnology
Xiaoxu Zhao, Zijing Ding, Jianyi Chen, Jiadong Dan, Sock Mui Poh, Wei Fu, Stephen J Pennycook, Wu Zhou, Kian Ping Loh
Manipulation of lattice strain is emerging as a powerful means to modify the properties of low-dimensional materials. Most approaches rely on external forces to induce strain, and the role of interlayer van der Waals (vdW) coupling in generating strain profiles in homobilayer transition metal dichalcogenide (TMDC) films is rarely considered. Here, by applying atomic-resolution electron microscopy and density functional theory calculations, we observed that a mirror twin boundary (MTB) modifies the interlayer vdW coupling in bilayer TMDC films, leading to the development of local strain for a few nanometers in the vicinity of the MTB...
February 27, 2018: ACS Nano
Daniel Joseph Khalaf, Claudia M Avilés, Arun A Azad, Katherine Sunderland, Tilman Todenhöfer, Berhard J Eigl, Daygen Finch, Lyly Le, Andrew Atwell, Bruce Keith, Christian Kollmannsberger, Kim N Chi
INTRODUCTION: Recently, a prognostic index including six risk factors (RFs) (unfavourable Eastern Cooperative Oncology Group performance status [ECOG PS], presence of liver metastases, short response to luteinizing hormone-releasing hormone [LHRH] agonists/antagonists, low albumin, increased alkaline phosphatase [ALP] and lactate dehydrogenase [LDH]) was developed from the COU-AA-301 trial in post-chemotherapy metastatic castration-resistant prostate cancer (mCRPC) patients treated with abiraterone acetate...
February 2018: Canadian Urological Association Journal, Journal de L'Association des Urologues du Canada
Yungan Tao, Anne Auperin, Christian Sire, Michel Martin, Marie-Gabrielle Saliou, Etienne Bardet, Xu Shan Sun, Thierry Chatellier, Clotilde Morand, Alexandre Cornely, Moussa Angokai, Alessia Di Rito, Ketty Kichenin, Pierre Blanchard, Ida D'Onofrio, Jean Bourhis
PURPOSE: Concomitant cetuximab and radiation therapy (RT) can induce severe radiodermatitis in patients with head and neck cancer (HNC). OTD70DERM, a regenerating agent (RGTA), is a structural and functional analogue of glycosaminoglycans. Preclinical studies have shown that topical RGTA can markedly reduce radiation-induced mucosal and cutaneous toxicities without tumor protection. The present study aimed to evaluate the effect of topical RGTA on radiodermatitis in patients with HNC undergoing RT and cetuximab, for whom RT-induced skin reactions are frequent and/or severe...
November 1, 2017: International Journal of Radiation Oncology, Biology, Physics
D Cella, S Traina, T Li, K Johnson, K F Ho, A Molina, N D Shore
Background: Patient-reported outcomes (PROs) are used to assess benefit-risk in drug development. The relationship between PROs and clinical outcomes is not well understood. We aim to elucidate the relationships between changes in PRO measures and clinical outcomes in metastatic castration-resistant prostate cancer (mCRPC). Patients and methods: We investigated relationships between changes in self-reported fatigue, pain, functional well-being (FWB), physical well-being (PWB) and prostate cancer-specific symptoms with overall survival (OS) and radiographic progression-free survival (rPFS) after 6 and 12 months of treatment in COU-AA-301 (N = 1195) or COU-AA-302 (N = 1088)...
February 1, 2018: Annals of Oncology: Official Journal of the European Society for Medical Oncology
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