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https://www.readbyqxmd.com/read/27922206/towards-understanding-the-solvent-dynamic-control-of-the-transport-and-heterogeneous-electron-transfer-processes-in-ionic-liquids
#1
Mohsin Ahmad Bhat, Pravin P Ingole, Hyacinthe Randriamahazaka
Impact of temperature induced solvent dynamic changes on the diffusion coefficient and standard rate constant (k0) for heterogeneous electron transfer (ET) of ethylferrocene (EFc) in 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), was investigated. The results were analyzed to understand the impact of the solvent dynamic control, solute-solvent interactions, and solvent friction on the transport of redox probes and k0. Concentration dependency of diffusion coefficient for EFc in [BMIM][PF6] was observed...
December 6, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/27922185/relaxin-family-peptides-structure-activity-relationship-studies
#2
REVIEW
Nitin A Patil, K Johan Rosengren, Frances Separovic, John D Wade, Ross A D Bathgate, Mohammed Akhter Hossain
The human relaxin peptide family consists of seven cystine-rich peptides, four of which are known to signal through relaxin family peptide receptors, RXFP1-4. Considering the vital roles these peptides play in physiology and various diseases, they are of considerable importance for drug discovery and development. Detailed structure-activity relationship (SAR) studies towards understanding the role of important residues in each of these peptides have been reported over the years and utilised for design of antagonists and minimised agonist variants...
December 6, 2016: British Journal of Pharmacology
https://www.readbyqxmd.com/read/27921386/cytotoxicity-of-a-series-of-norcantharidin-inspired-tetrahydroepoxyisoindole-carboxamides
#3
Christopher Peter Gordon, Lawson K Spare, Pasquale Falsetta, Jayne Gilbert, David G Harman, Mark A Baker, Feng Li, Adam McCluskey, Jack K Clegg, Jennette A Sakoff, Janice R Aldrich-Wright
A series of 28 norcantharidin (NorC) inspired analogues were accessed via a robust two-step Ugi intramolecular Diels-Alder (IMDA) sequence. Four analogues displayed equipotent whole cell cytotoxicity to NorC and cisplatin against a number of cancer cell lines and a normal breast cell line (MCF10A). Notably (3S,3aS,6R)-2-benzyl-7-methyl-N-(naphthalen-2-yl)-1-oxo-1,2,3,6-tetrahydro-3a,6-epoxyisoindole-3-carboxamide (trans-27) displayed superior whole cell activity against breast (MCF-7, GI50 = 2.9 µM) and colon (HT29, GI50 = 6...
December 6, 2016: ChemMedChem
https://www.readbyqxmd.com/read/27920722/a-new-structure-activity-relationship-sar-model-for-predicting-drug-induced-liver-injury-based-on-statistical-and-expert-based-structural-alerts
#4
Fabiola Pizzo, Anna Lombardo, Alberto Manganaro, Emilio Benfenati
The prompt identification of chemical molecules with potential effects on liver may help in drug discovery and in raising the levels of protection for human health. Besides in vitro approaches, computational methods in toxicology are drawing attention. We built a structure-activity relationship (SAR) model for evaluating hepatotoxicity. After compiling a data set of 950 compounds using data from the literature, we randomly split it into training (80%) and test sets (20%). We also compiled an external validation set (101 compounds) for evaluating the performance of the model...
2016: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/27920505/illness-perceptions-and-stress-mediators-between-disease-severity-and-psychological-well-being-and-quality-of-life-among-patients-with-crohn-s-disease
#5
Maochen Zhang, Liwen Hong, Tianyu Zhang, Yun Lin, Sichang Zheng, Xiaolin Zhou, Rong Fan, Zhengting Wang, Chenli Zhang, Jie Zhong
BACKGROUND: Disease severity, illness perceptions, coping strategies, stress, psychological well-being, and quality of life were reported to have close relationships. According to the Common Sense Model, illness perceptions and coping strategies could mediate the relationship between illness stimuli and illness outcomes such as psychological health and quality of life. Stress was also associated with the individual's disease severity, anxiety, depression, and quality of life. OBJECTIVES: The study aimed to explore the influencing factors of illness outcomes, and to what extent illness perceptions, coping strategies, and stress mediate the relationship between disease severity and anxiety, and depression and quality of life...
2016: Patient Preference and Adherence
https://www.readbyqxmd.com/read/27920204/studies-on-the-detection-expression-glycosylation-dimerization-and-ligand-binding-properties-of-mouse-siglec-e
#6
Shoib Siddiqui, Flavio Schwarz, Stevan Springer, Zahra Khedri, Hai Yu, Lingquan Deng, Andrea Verhagen, Yuko Naito-Matsui, Weiping Jiang, Daniel Kim, Jie Zhou, Beibei Ding, Xi Chen, Nissi Varki, Ajit Varki
CD33-related Siglecs are a family of proteins widely expressed on innate immune cells. Binding of sialylated glycans or other ligands triggers signals that inhibit or activate inflammation. Immunomodulation by Siglecs has been extensively studied, but relationships between structure and functions are poorly explored. Here we present new data relating the structure and function of Siglec-E, the major CD33-related Siglec expressed on mouse neutrophils, monocytes, macrophages, and dendritic cells. We generated nine new rat monoclonal antibodies specific to mouse Siglec-E, with no cross-reactivity to Siglec-F...
December 5, 2016: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/27919891/structure-activity-relationships-of-a-series-of-echinocandins-and-the-discovery-of-cd101-a-highly-stable-and-soluble-echinocandin-with-distinctive-pharmacokinetic-properties
#7
Kenneth D James, Christopher P Laudeman, Navdeep B Malkar, Radha Krishnan, Karen Polowy
Echinocandins are first-line therapy for candidemia and invasive candidiasis. They are generally safe with few drug interactions, but the stability and pharmacokinetic properties of currently approved echinocandins are such that each was developed for daily intravenous infusion. We sought to discover a novel echinocandin with properties that would enable more flexible dosing regimens, alternate routes of delivery, and expanded utility. Derivatives of known echinocandin scaffolds were generated, and an iterative process of design and screening led to the discovery of CD101, a novel echinocandin that has since demonstrated improved chemical stability and pharmacokinetics...
December 5, 2016: Antimicrobial Agents and Chemotherapy
https://www.readbyqxmd.com/read/27919659/synthesis-and-sar-study-of-novel-sarsasapogenin-derivatives-as-potent-neuroprotective-agents-and-no-production-inhibitors
#8
Hui Pan, Pham Van Khang, Dong Dong, Rui Wang, Lei Ma
Sarsasapogenin, isolated from rhizomes of Anemarrhena asphodeloides, was found to be able to enhance memory. On the basis of the structure of Sarsasapogenin, a series of derivatives were synthesized and evaluated for their neuroprotective activity in PC12 cells and NO production inhibitory activity in RAW264.7 cell lines. The preliminary structure-activity relationship of them indicated that introduction of carbamate groups at the 3-hydroxyl position of sarsasapogenin might improve neuroprotective activity...
November 24, 2016: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/27919611/discovery-of-4-sulfamoyl-phenyl-%C3%AE-lactams-as-a-new-class-of-potent-carbonic-anhydrase-isoforms-i-ii-iv-and-vii-inhibitors-the-first-example-of-subnanomolar-ca-iv-inhibitors
#9
Srinivas Angapelly, P V Sri Ramya, Andrea Angeli, Simona Maria Monti, Martina Buonanno, Mallika Alvala, Cladiu T Supuran, Mohammed Arifuddin
A series of benzenesulfonamides incorporating 1,3,4-trisubstituted-β-lactam moieties was prepared from sulfanilamide Schiff bases and in situ obtained ketenes, by using the Staudinger cycloaddition reaction. The new compounds were assayed as inhibitors of four human isoforms of the metalloenzyme carbonic anhydrase (hCA, EC 4.2.1.1) involved in various physiological/pathological conditions, hCA I, II, IV and VII. Excellent inhibitory activity was observed against all these isoforms, as follows: hCA I, involved in some eye diseases was inhibited with KIs in the range of 7...
November 19, 2016: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/27919554/quantitative-structure-property-relationships-for-predicting-sorption-of-pharmaceuticals-to-sewage-sludge-during-waste-water-treatment-processes
#10
L Berthod, D C Whitley, G Roberts, A Sharpe, R Greenwood, G A Mills
Understanding the sorption of pharmaceuticals to sewage sludge during waste water treatment processes is important for understanding their environmental fate and in risk assessments. The degree of sorption is defined by the sludge/water partition coefficient (Kd). Experimental Kd values (n=297) for active pharmaceutical ingredients (n=148) in primary and activated sludge were collected from literature. The compounds were classified by their charge at pH7.4 (44 uncharged, 60 positively and 28 negatively charged, and 16 zwitterions)...
December 2, 2016: Science of the Total Environment
https://www.readbyqxmd.com/read/27919211/development-of-mlr-and-svm-aided-qsar-models-to-identify-common-sar-of-gaba-uptake-herbal-inhibitors-used-in-the-treatment-of-schizophrenia
#11
Sahila Mohammed Marunnan, Babitha Pallikkara Pulikka, V K Gopalakrishnan, Srinivas Bandaru, Mukesh Yadav, Anuraj Nayarisseri, Victor Arokia Doss
Deficits in GABAnergic system is implicated in the pathophysiology of schizophrenia. Available antipsychotics that target GABA receptor form a desirable therapeutic strategy in the treatment regimen of schizophrenia but, unfortunately, suffers serious setback due to their prolonged side effects. The present investigation focuses on developing QSAR models from the biological activity of herbal compounds and their derivatives that promise to be alternative candidates to GABA uptake inhibitors. Three sets of compounds were undertaken in the study to develop the QSAR models...
December 5, 2016: Current Neuropharmacology
https://www.readbyqxmd.com/read/27918994/importance-of-5-6-aryl-substitution-on-the-pharmacological-profile-of-4-2-propyl-1h-benzo-d-imidazol-1-yl-methyl-1-1-biphenyl-2-carboxylic-acid-derived-ppar%C3%AE-agonists
#12
Victoria Obermoser, Robert Mauersberger, Daniela Schuster, Monika Czifersky, Marina Lipova, Monika Siegl, Ulrich Kintscher, Ronald Gust
In this structure-activity relationship study, the influence of aryl substituents at position 5 or 6 on the pharmacological profile of the partial PPARγ agonist 4'-((2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid was investigated. This lead was previously identified as the essential part of telmisartan to induce PPARγ activation. Para-OCH3-phenyl substitution strongly increased potency and efficacy independent of the position. Both compounds represent full agonists because of strong hydrophobic contacts with the amino acid Phe363 in the ligand binding domain...
November 25, 2016: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27918842/collaborative-practices-between-correctional-and-mental-health-services-in-norway-expanding-the-roles-and-responsibility-competence-domain
#13
Sarah Hean, Elisabeth Willumsen, Atle Ødegård
Internationally, mental illness is high in prison populations. Collaboration between the correctional services (CS) and mental health services (MHS) is required to address this. Little is known of the collaborative processes in this context, however. This article presents the findings of a study exploring the characteristics of collaborative practices between the MHS and CS in a Norwegian context. A purposeful sample (n = 12) of MHS and CS leaders was recruited from one region in Norway. Taking a generic qualitative approach, semi-structured interviews with each participant explored specific structures that promoted collaboration, the nature of collaborative relationships, and factors that facilitated or constrained these...
December 5, 2016: Journal of Interprofessional Care
https://www.readbyqxmd.com/read/27918646/bionanofiber-assisted-decoration-of-few-layered-mose2-nanosheets-on-3d-conductive-networks-for-efficient-hydrogen-evolution
#14
Feili Lai, Dingyu Yong, Xueliang Ning, Bicai Pan, Yue-E Miao, Tianxi Liu
Molybdenum diselenide (MoSe2 ) has emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, its properties are still confined due to the limited active sites and poor conductivity. Thus, it remains a great challenge to synergistically achieve structural and electronic modulations for MoSe2 -based HER catalysts because of the contradictory relationship between these two characteristics. Herein, bacterial cellulose-derived carbon nanofibers are used to assist the uniform growth of few-layered MoSe2 nanosheets, which effectively increase the active sites of MoSe2 for hydrogen atom adsorption...
December 5, 2016: Small
https://www.readbyqxmd.com/read/27918638/small-molecule-microarray-based-discovery-of-parp14-inhibitors
#15
Bo Peng, Ann-Gerd Thorsell, Tobias Karlberg, Herwig Schüler, Shao Q Yao
Poly(ADP-ribose) polymerases (PARPs) are key enzymes in a variety of cellular processes. Most small-molecule PARP inhibitors developed to date have been against PARP1, and suffer from poor selectivity. PARP14 has recently emerged as a potential therapeutic target, but its inhibitor development has trailed behind. Herein, we describe a small molecule microarray-based strategy for high-throughput synthesis, screening of >1000 potential bidentate inhibitors of PARPs, and the successful discovery of a potent PARP14 inhibitor H10 with >20-fold selectivity over PARP1...
December 5, 2016: Angewandte Chemie
https://www.readbyqxmd.com/read/27918113/genome-wide-dna-methylation-variations-upon-exposure-to-engineered-nanomaterials-and-their-implications-in-nanosafety-assessment
#16
Yue Chen, Ming Xu, Jie Zhang, Juan Ma, Ming Gao, Zhihong Zhang, Yong Xu, Sijin Liu
Sublethal exposure of engineered nanomaterials (ENMs) induces the alteration of various cellular processes due to DNA methylation changes. DNA methylation variations represent a more sensitive fingerprint analysis of the direct and indirect effects that may be overlooked by traditional toxicity assays, and an understanding of the structure-activity relationship of DNA methylation upon ENMs would open a new path for their safer design.
December 5, 2016: Advanced Materials
https://www.readbyqxmd.com/read/27917874/discovery-synthesis-biological-evaluation-and-structure-based-optimization-of-novel-piperidine-derivatives-as-acetylcholine-binding-protein-ligands
#17
Jian Shen, Xi-Cheng Yang, Ming-Cheng Yu, Li Xiao, Xun-Jie Zhang, Hui-Jiao Sun, Hao Chen, Guan-Xin Pan, Yu-Rong Yan, Si-Chen Wang, Wei Li, Lu Zhou, Qiong Xie, Lin-Qian Yu, Yong-Hui Wang, Li-Ming Shao
The homomeric α7 nicotinic receptor (α7 nAChR) is widely expressed in the human brain that could be activated to suppress neuroinflammation, oxidative stress and neuropathic pain. Consequently, a number of α7 nAChR agonists have entered clinical trials as anti-Alzheimer's or anti-psychotic therapies. However, high-resolution crystal structure of the full-length α7 receptor is thus far unavailable. Since acetylcholine-binding protein (AChBP) from Lymnaea stagnalis is most closely related to the α-subunit of nAChRs, it has been used as a template for the N-terminal domain of α-subunit of nAChR to study the molecular recognition process of nAChR-ligand interactions, and to identify ligands with potential nAChR-like activities...
December 5, 2016: Acta Pharmacologica Sinica
https://www.readbyqxmd.com/read/27917872/advances-in-the-study-of-berberine-and-its-derivatives-a-focus-on-anti-inflammatory-and-anti-tumor-effects-in-the-digestive-system
#18
REVIEW
Kun Zou, Zhao Li, Yong Zhang, Hao-Yue Zhang, Bo Li, Wei-Liang Zhu, Ji-Ye Shi, Qi Jia, Yi-Ming Li
It has been widely recognized that inflammation, particularly chronic inflammation, can increase the risk of cancer and that the simultaneous treatment of inflammation and cancer may produce excellent therapeutic effects. Berberine, an alkaloid isolated from Rhizoma coptidis, has broad applications, particularly as an antibacterial agent in the clinic with a long history. Over the past decade, many reports have demonstrated that this natural product and its derivatives have high activity against both cancer and inflammation...
December 5, 2016: Acta Pharmacologica Sinica
https://www.readbyqxmd.com/read/27917748/making-brains-run-faster-are-they-becoming-smarter
#19
Anja Pahor, Norbert Jaušovec
A brief overview of structural and functional brain characteristics related to g is presented in the light of major neurobiological theories of intelligence: Neural Efficiency, P-FIT and Multiple-Demand system. These theories provide a framework to discuss the main objective of the paper: what is the relationship between individual alpha frequency (IAF) and g? Three studies were conducted in order to investigate this relationship: two correlational studies and a third study in which we experimentally induced changes in IAF by means of transcranial alternating current stimulation (tACS)...
December 5, 2016: Spanish Journal of Psychology
https://www.readbyqxmd.com/read/27917391/adrift-in-the-gray-zone-irb-perspectives-on-research-in-the-learning-health-system
#20
Sandra Soo-Jin Lee, Maureen Kelley, Mildred K Cho, Stephanie Alessi Kraft, Cyan James, Melissa Constantine, Adrienne N Meyer, Douglas Diekema, Alexander M Capron, Benjamin S Wilfond, David Magnus
BACKGROUND: Human subjects protection in healthcare contexts rests on the premise that a principled boundary distinguishes clinical research and clinical practice. However, growing use of evidence-based clinical practices by health systems makes it increasingly difficult to disentangle research from a wide range of clinical activities that are sometimes called "research on medical practice" (ROMP), including quality improvement activities and comparative effectiveness research. The recent growth of ROMP activities has created an ethical and regulatory gray zone with significant implications for the oversight of human subjects research...
2016: AJOB Empirical Bioethics
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