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https://www.readbyqxmd.com/read/29793215/in-silico-insight-into-voltage-gated-sodium-channel-1-7-inhibition-for-anti-pain-drug-discovery
#1
Mingxing Wang, Wei Li, Ying Wang, Yongbo Song, Jian Wang, Maosheng Cheng
Studies on human genetics have implicated the voltage-gated sodium channel Nav1.7 as an appealing target for the treatment of pain. In this study, we put forward a ligand-based pharmacophore for the first time, which was generated by a set of multiple chemical scaffolds including sulfonamide and non-sulfonamide derivatives and consisted of four chemical features: an aromatic ring, a hydrophobic group and two hydrogen acceptors. The active cavity was divided into three regions according to the properties of the amino acids surrounded and was used for the docking of 16 known active inhibitors...
May 18, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29793210/polypharmacological-profile-of-1-2-dihydro-2-oxo-pyridine-3-carboxamides-in-the-endocannabinoid-system
#2
Andrea Chicca, Chiara Arena, Simone Bertini, Francesca Gado, Elena Ciaglia, Mario Abate, Maria Digiacomo, Margherita Lapillo, Giulio Poli, Maurizio Bifulco, Marco Macchia, Tiziano Tuccinardi, Jürg Gertsch, Clementina Manera
The endocannabinoid system (ECS) represents one of the major neuromodulatory systems involved in different physiological and pathological processes. Multi-target compounds exert their activities by acting via multiple mechanisms of action and represent a promising pharmacological modulation of the ECS. In this work we report 4-substituted and 4,5-disubstituted 1,2-dihydro-2-oxo-pyridine-3-carboxamide derivatives with a broad spectrum of affinity and functional activity towards both cannabinoid receptors and additional effects on the main components of the ECS...
May 14, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29793140/effectiveness-of-a-voluntary-family-befriending-service-a-mixed-methods-evaluation-using-the-donabedian-model
#3
S V Gentry, E F J Powers, N Azim, M Maidrag
OBJECTIVES: Voluntary befriending schemes operate in many countries, promoting public health by supporting vulnerable individuals and families. Use of third sector and voluntary services to complement health and social care provision is increasingly important globally in the context of economic and demographic challenges, but the evidence base around such collaborations is limited. This article reports the results of operational evaluation research seeking to use robust routine work to generate transferable findings for use by those commissioning and providing services...
May 21, 2018: Public Health
https://www.readbyqxmd.com/read/29793098/evaluation-of-analgesic-and-anti-inflammatory-activities-of-rubia-cordifolia-l-by-spectrum-effect-relationships
#4
REVIEW
Cai-Hong Shen, Cui-Ting Liu, Xiao-Juan Song, Wei-Ya Zeng, Xiao-Ying Lu, Zuo-Liang Zheng, Jie-Pan, Ruo-Ting Zhan, Ping-Yan
The objective of the current work was to evaluate the spectrum-effect relationships between high-performance liquid chromatography fingerprints and analgesic and anti-inflammatory effects of Rubia cordifolia L. extract (RCE), and to identify active components of RCE. Chemical fingerprints of ten batches of RC from various sources were obtained by HPLC, and similarity and hierarchical clustering analyses were carried out. Pharmacodynamic assays were performed in adjuvant-induced arthritis rat model to assess the analgesic and anti-inflammatory properties of RCE...
May 17, 2018: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
https://www.readbyqxmd.com/read/29792360/newer-human-inosine-5-monophosphate-dehydrogenase-2-himpdh2-inhibitors-as-potential-anticancer-agents
#5
Chetan P Shah, Prashant S Kharkar
Human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2), being an age-old target, has attracted attention recently for anticancer drug development. Mycophenolic acid (MPA), a well-known immunosuppressant drug, was used a lead structure to design and develop modestly potent and selective analogues. The steep structure-activity relationship (SAR) requirements of the lead molecule left little scope to synthesise newer analogues. Here, newer MPA amides were designed, synthesised and evaluated for hIMPDH2 inhibition and cellular efficacy in breast, prostate and glioblastoma cell lines...
December 2018: Journal of Enzyme Inhibition and Medicinal Chemistry
https://www.readbyqxmd.com/read/29792151/pyrazole-and-imidazo-1-2-b-pyrazole-derivatives-as-new-potential-anti-tuberculosis-agents
#6
Elda Meta, Chiara Brullo, Michele Tonelli, Scott G Franzblau, Yuehong Wang, Rui Ma, Wan Baojie, Beatrice Silvia Orena, Maria Rosalia Pasca, Olga Bruno
BACKGROUND: We screened a large library of differently decorated imidazo-pyrazole and pyrazole derivatives as possible new antitubercular agents and this preliminary screening showed that many compounds are able to totally inhibit Mycobacterium growth (>90 %). Among the most active compounds, we selected some new possible hits based on their similarities and, at the same time, their novelty respect to the pipeline drugs. METHODS: In order to increase the potency and obtain more information about structure activity relationship (SAR), we design and synthesized three new series of compounds (2a-e, 3a-e, and 4a-l)...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29792149/inhibition-of-mutated-isocitrate-dehydrogenase-1-in-cancer
#7
Fangrui Wu, Gang Cheng, Yuan Yao, Mari Kogiso, Hong Jiang, Xiao-Nan Li, Yongcheng Song
BACKGROUND: R132H mutation of isocitrate dehydrogenase 1 (IDH1) are found in ~75% of low-grade gliomas and secondary glioblastomas as well as in several other types of cancer. More chemotypes of inhibitors of IDH1(R132H) are therefore needed. OBJECTIVE: To develop a new class of IDH1(R132H) inhibitors as potent antitumor agents. METHOD: A biochemical assay was developed to find inhibitors of IDH1(R132H) mutant enzyme. Chemical synthesis and structure activity relationship studies were used to find compounds with improved potency...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29792148/homopiperazine-derived-female-controlled-vaginal-trichomonacidal-contraceptive-an-addition-to-structure-activity-relationship
#8
B S Rahul, Bindu Saraswati, C Shiju, Gopal Gupta, Nand Lal
BACKGROUND: In our previous work, several piperazine derived bis(dialkylaminethiocarbonyl) disulfides and disulfide esters of dithiocarbamic acid have been synthesized and evaluated for their spermicidal and microbicidal efficacy. These studies have provided some promising compounds for developing a dually active vaginal microbicidal contraceptive which are under pre-clinical stage [1, 16, 17]. OBJECTIVE: The main objective of this study was to design, synthesis and biological evaluation of bis(dialkylaminethiocarbonyl) disulfides (4-15) and 2,2'-disulfanediylbis (3-(substituted- 1-yl) propane-2,1-diyl) disubstituted-1-carbodithioates (19-28) as non-surfactant molecules capable of eliminating Trichomonas vaginalis as as well as irreversibly immobilizing 100% human sperm promptly...
May 23, 2018: Medicinal Chemistry
https://www.readbyqxmd.com/read/29790785/mental-health-trajectories-among-women-in-australia-as-they-age
#9
Thach Tran, Karin Hammarberg, Joanne Ryan, Judy Lowthian, Rosanne Freak-Poli, Alice Owen, Maggie Kirkman, Andrea Curtis, Heather Rowe, Helen Brown, Stephanie Ward, Carlene Britt, Jane Fisher
OBJECTIVES: To ascertain the trajectories of mental health among women in Australia assessed in repeat waves from their early 70 s to the end of their lives or their mid 80 s. METHOD: Secondary analysis of data contributed by the 1921-26 cohort of the Australian Longitudinal Study of Women's Health Waves 1-6. Primary outcome was the 4-item SF-36 Vitality Subscale, which assesses mental health as life satisfaction, social participation, energy and enthusiasm. Structural, individual and intermediary factors were assessed using study-specific and standardised measures...
May 23, 2018: Aging & Mental Health
https://www.readbyqxmd.com/read/29790138/-the-relationship-between-fatigue-and-uncertainty-in-patients-with-liver-cirrhosis
#10
Wan-Ju Lin, Hui-Man Huang, Fan-Ko Sun
BACKGROUND: Cirrhosis is a chronic, progressive, and currently incurable disease. Cirrhotic patients often experience uncertainty due to poor control of symptoms and disease recurrence. Although fatigue is a common symptom in patients with liver cirrhosis, this symptom is often ignored by healthcare professionals due to the lack of efficacious treatment options. Improper management of fatigue may trigger greater uncertainty and affect adaptation success. PURPOSE: To explore the relationship between fatigue and uncertainty and the factors that respectively relate to these two concepts in liver cirrhosis patients...
June 2018: Hu Li za Zhi the Journal of Nursing
https://www.readbyqxmd.com/read/29789947/relationship-between-brain-function-aeeg-and-brain-structure-mri-and-their-predictive-value-for-neurodevelopmental-outcome-of-preterm-infants
#11
Britta Hüning, Tobias Storbeck, Nora Bruns, Frauke Dransfeld, Julia Hobrecht, Julia Karpienski, Selma Sirin, Bernd Schweiger, Christel Weiss, Ursula Felderhoff-Müser, Hanna Müller
To improve the prediction of neurodevelopmental outcome in very preterm infants, this study used the combination of amplitude-integrated electroencephalography (aEEG) within the first 72 h of life and cranial magnetic resonance imaging (MRI) at term equivalent age. A single-center cohort of 38 infants born before 32 weeks of gestation was subjected to both investigations. Structural measurements were performed on MRI. Multiple regression analysis was used to identify independent factors including functional and structural brain measurements associated with outcome at a corrected age of 24 months...
May 22, 2018: European Journal of Pediatrics
https://www.readbyqxmd.com/read/29788787/review-of-bioactive-secondary-metabolites-from-marine-bryozoans-in-the-progress-of-new-drugs-discovery
#12
Xiang Rong Tian, Hai Feng Tang, Xiao Lin Tian, Jia Jun Hu, Li Li Huang, Kirk R Gustafson
Marine bryozoans play an important role for the discovery of novel bioactive compounds among marine organisms. In this review, we summarize 164 new secondary metabolites including macrocyclic lactones, sterols, alkaloids, sphingolipids and so forth from 24 marine bryozoans in the last two decades. The structural features, bioactivity, structure-activity relationship, mechanism and strategies to address the resupply of these scarce secondary metabolites are discussed. The structural and bioactive diversity of the secondary metabolites from marine bryozoans indicated the possibility of using these compounds, especially bryostatin 1 (1), bryostatin analog (BA1), alkaloids (50, 53, 127-128 and 134-139), sphingolipids sulfates (148 and 149) and sulfur-containing aromatic compound (160), as the starting points for new drug discovery...
May 23, 2018: Future Medicinal Chemistry
https://www.readbyqxmd.com/read/29788546/in-vitro-penetration-through-the-skin-layers-of-topically-applied-glucocorticoids
#13
Victor Carrer, Cristina Alonso, Marc Adrià Oliver, Luisa Coderch
Corticoids are actives widely used in the treatment of skin diseases. This work aims to study the penetration of three corticoids (betamethasone, clobetasol and flurandrenolide), their relationship with their Log D values and the effects of the vehicles. The three compounds were applied on a Franz-type diffusion cell in propylene glycol solution and their respective commercial creams and ointments. The active amounts found in the stratum corneum, epidermal and dermal layers of the skin were investigated. Their diffusions were greatly affected by the formulation, moreover higher amounts of substance in the epidermis and dermis were detected in ointments than in creams...
May 22, 2018: Drug Testing and Analysis
https://www.readbyqxmd.com/read/29788057/haustorium-endosperm-relationships-and-the-integration-between-developmental-pathways-during-reserve-mobilization-in-butia-capitata-arecaceae-seeds
#14
Daiane Souza Dias, Leonardo Monteiro Ribeiro, Paulo Sérgio Nascimento Lopes, Geraldo Aclécio Melo, Maren Müller, Sergi Munné-Bosch
Background and Aims: Palm seeds are interesting models for studying seed reserve mobilization at the tissue level due to the abundance and complexity of reserves stored in their living endosperm cells and the development of a highly specialized haustorium. We studied structural and physiological aspects of the initial phases of reserve mobilization in seeds of a neotropical palm, Butia capitata, and sought to characterize the interactions between the different developmental pathways of the haustorium and endosperm...
May 17, 2018: Annals of Botany
https://www.readbyqxmd.com/read/29787914/free-radical-rearrangement-synthesis-and-microbiological-evaluation-of-novel-2-sulfoether-4-quinolone-scaffolds-as-potential-antibacterial-agents
#15
Kehan Xu, Shaosheng He, Shichao Chen, Guoliang Qiu, Jingbo Shi, Xinhua Liu, Xiaoyu Wu, Jing Zhang, Wenjian Tang
To develop novel antibacterial agents, 2-sulfoether-4-quinolone scaffolds were synthesized by a free radical process and evaluated for their antibacterial abilities. Excellent activities against Gram-positive bacteria were observed, among which compounds 3m, 3n, 3p and 3t possessed the lowest MICs against both S. aureus and B. cereus (0.8 μM and 1.61 μM, respectively). The structure-activity relationship (SAR) showed that: (i) the antibacterial activity was related to the substituent, such as 2-SCH3  = 2-SCH2 CH3  > 2-S(=O)CH3  > 2-OH, 8-Br > 7-Br > 6-Br; (ii) -CF3 increased the antibacterial activity; (iii) the di-substituted group performed the better activity...
May 19, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29787326/application-of-high-throughput-flow-cytometry-in-early-drug-discovery-an-astrazeneca-perspective
#16
Mei Ding, Roger Clark, Catherine Bardelle, Anna Backmark, Tyrrell Norris, Wendy Williams, Mark Wigglesworth, Rob Howes
Flow cytometry is a powerful tool providing multiparametric analysis of single cells or particles. The introduction of faster plate-based sampling technologies on flow cytometers has transformed the technology into one that has become attractive for higher throughput drug discovery screening. This article describes AstraZeneca's perspectives on the deployment and application of high-throughput flow cytometry (HTFC) platforms for small-molecule high-throughput screening (HTS), structure-activity relationship (SAR) and phenotypic screening, and antibody screening...
May 1, 2018: SLAS Discovery
https://www.readbyqxmd.com/read/29787249/structure-function-relationships-in-the-oligomeric-nadph-dependent-assimilatory-sulfite-reductase
#17
Isabel Askenasy, Daniel Murray, Rachel M Andrews, Vladimir N Uversky, Huan He, M Elizabeth Stroupe
The central step in the assimilation of sulfur is a six-electron reduction of sulfite to sulfide, catalyzed by the oxidoreductase NADPH-dependent assimilatory Sulfite Reductase (SiR). SiR is composed of two subunits. One is a multi-domain flavin-binding reductase (SiRFP) and the other an iron-containing oxidase (SiRHP). Both enzymes are primarily globular, as expected from their functions as redox enzymes. Consequently, we know a fair amount about their structures but not how they assemble. Curiously, both structures have conspicuous regions that are structurally undefined, leaving questions about their functions and raising the possibility that they are critical in forming the larger complex...
May 22, 2018: Biochemistry
https://www.readbyqxmd.com/read/29786712/cocrystals-of-a-1-2-4-thiadiazole-based-potent-neuroprotector-with-gallic-acid-solubility-thermodynamic-stability-relationships-and-formation-pathways
#18
Artem O Surov, Andrei V Churakov, Alexey N Proshin, Xia-Lin Dai, Tongbu Lu, German L Perlovich
Three distinct solid forms, namely anhydrous cocrystals with 2 : 1 and 1 : 1 drug/acid ratios ([TDZ : GA] (2 : 1), [TDZ : GA] (1 : 1)), and a hydrated one having 1 : 1 : 1 drug/acid/water stoichiometry ([TDZ : GA : H2O] (1 : 1 : 1)), have been formed by cocrystallization of the biologically active 1,2,4-thiadiazole derivative (TDZ) with gallic acid (GA). The thermodynamic stability relationships between the cocrystals were rationalized in terms of Gibbs energies of the formation reactions and further verified by performing a set of competitive and exchange mechanochemical reactions...
May 22, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29786503/relationships-between-theoretically-derived-short-term-outcomes-and-support-for-policy-among-the-public-and-decision-makers
#19
Carol L Schmitt, Laurel Curry, Vanessa Boudewyns, Pamela A Williams, LaShawn Glasgow, Deanna Van Hersh, Jeffrey Willett, Todd Rogers
PURPOSE AND OBJECTIVES: Policy change is a lengthy and complex process. Thus, it is important to articulate hypothesized causal pathways between advocacy activities and policy change outcomes and to identify and monitor early indicators of progress toward policy change. INTERVENTION APPROACH: The Kansas Health Foundation supports grantee efforts to address the public health effects of obesity through evidence-based policy, systems, and environmental change interventions...
May 17, 2018: Preventing Chronic Disease
https://www.readbyqxmd.com/read/29785882/the-relationship-between-repetitive-finger-movement-and-quality-of-life-in-parkinson-s-disease
#20
Elizabeth L Stegemöller, Jennifer Uzochukwu, Mack Shelley
BACKGROUND: Repetitive finger movement significantly impacts daily living activities, but there have been limited studies determining how repetitive finger movement impacts quality of life (QOL) in persons with Parkinson's disease (PD). The purpose of this study was to determine the relationship between impairment in repetitive finger movement and QOL in persons with PD. METHODS: Eighty-four participants with PD completed a repetitive movement task and the Parkinson's Disease Questionnaire (PDQ)...
May 22, 2018: Neurological Research
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