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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/29793150/exploring-the-victimization%C3%A2-early-substance-misuse-relationship-in-search-of-moderating-and-mediating-effects
#2
Glenn D Walters, Dorothy L Espelage
This study was designed to address two research questions. The first research question asked whether physical abuse victimization at the hands of parents/guardians, bullying victimization at the hands of peers, and the abuse x bullying interaction encouraged early involvement in substance misuse. The second research question inquired as to whether the victimization‒substance misuse relationship was mediated by variables proposed by various theories and research studies-specifically, cognitive impulsivity, negative affect, and low self-esteem...
May 21, 2018: Child Abuse & Neglect
https://www.readbyqxmd.com/read/29793142/synthesis-of-aryl-pyrazole-via-suzuki-coupling-reaction-in-vitro-mushroom-tyrosinase-enzyme-inhibition-assay-and-in-silico-comparative-molecular-docking-analysis-with-kojic-acid
#3
Pervaiz Ali Channar, Aamer Saeed, Fayaz Ali Larik, Bakhtawar Batool, Saima Kalsoom, M M Hasan, Mauricio F Erben, Hesham R El-Seedi, Musrat Ali, Zaman Ashraf
Aryl pyrazoles are well recognized class of heterocyclic compounds found in several commercially available drugs. Owing to their significance in medicinal chemistry, in this current account we have synthesized a series of suitably substituted aryl pyrazole by employing Suzuki cross-coupling reaction. All compounds were evaluated for inhibition of mushroom tyrosinase enzyme both in vitro and in silico. Compound 3f (IC50  = 1.568 ± 0.01 µM) showed relatively better potential compared to reference kojic acid (IC50  = 16...
April 30, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29793128/convolutional-neural-networks-for-seizure-prediction-using-intracranial-and-scalp-electroencephalogram
#4
Nhan Duy Truong, Anh Duy Nguyen, Levin Kuhlmann, Mohammad Reza Bonyadi, Jiawei Yang, Samuel Ippolito, Omid Kavehei
Seizure prediction has attracted growing attention as one of the most challenging predictive data analysis efforts to improve the life of patients with drug-resistant epilepsy and tonic seizures. Many outstanding studies have reported great results in providing sensible indirect (warning systems) or direct (interactive neural stimulation) control over refractory seizures, some of which achieved high performance. However, to achieve high sensitivity and a low false prediction rate, many of these studies relied on handcraft feature extraction and/or tailored feature extraction, which is performed for each patient independently...
May 7, 2018: Neural Networks: the Official Journal of the International Neural Network Society
https://www.readbyqxmd.com/read/29793092/a-combined-ftir-and-dsc-study-on-the-bilayer-stabilising-effect-of-electrostatic-interactions-in-ion-paired-lipids
#5
Maximilian Schmid, Christian Wölk, Julia Giselbrecht, K L Andrew Chan, Richard D Harvey
Investigating lipid ion pair formation is important for understanding the mechanisms of lipid-mediated drug resistance in bacteria. In this study we have used the charged amphiphiles dipalmitoylphosphatidylglycerol (DPPG) and dihexadecyldimethylammonium bromide (DHDAB), as a model to evaluate the formation of ion pairs by a combined Fourier transform infrared spectroscopy (FTIR) and differential scanning calorimetry (DSC) analysis. FTIR was employed to study the environment of the DPPC headgroup phosphate and lipid/surfactant alkane chains, in vesicles formed by the two amphiphiles mixed in various molar ratios...
May 17, 2018: Colloids and Surfaces. B, Biointerfaces
https://www.readbyqxmd.com/read/29793051/promising-antileishmanial-activity-of-novel-imidazole-antifungal-drug-luliconazole-against-leishmania-major-in-vitro-and-in-silico-studies
#6
Azar Shokri, Mahdi Abastabar, Masoud Keighobadi, Saeed Emami, Mahdi Fakhar, Saeed Hosseini Teshnizi, Koichi Makimura, Ali Rezaei-Matehkolaei, Hassan Mirzaei
OBJECTIVES: Pentavalent antimonials have been used for the treatment of leishmaniasis for more than 70 years; however their toxicity limits their benefits. Unfortunately, the efficacy of the first line drugs has been decreased and resistance seems to be noticeable. Luliconazole is a new azole with unique effects on fungi which has not been tested on Leishmania parasites yet. METHODS: In the present study, we evaluated cytotoxicity and anti-leishmanial activities of Luliconazole on promastigotes and intracellular amastigotes of Leishmania major (L...
May 21, 2018: Journal of Global Antimicrobial Resistance
https://www.readbyqxmd.com/read/29793032/phosphorylated-and-non-phosphorylated-hck-kinase-domains-produced-by-cell-free-protein-expression
#7
Kazushige Katsura, Yuri Tomabechi, Takayoshi Matsuda, Mayumi Yonemochi, Junko Mikuni, Noboru Ohsawa, Takaho Terada, Shigeyuki Yokoyama, Mutsuko Kukimoto-Niino, Chie Takemoto, Mikako Shirouzu
Since phosphorylation is involved in various physiological events, kinases and interacting factors can be potential targets for drug discovery. For the development and improvement of inhibitors from the point of view of mechanistic enzymology, a cell-free protein synthesis system would be advantageous, since it could prepare mutant proteins easily. However, especially in the case of protein kinase, product solubility remains one of the major challenges. To overcome this problem, we prepared a chaperone-supplemented extract from Escherichia coli BL21 cells harboring a plasmid encoding a set of chaperone genes, dnaK, dnaJ, and grpE...
May 21, 2018: Protein Expression and Purification
https://www.readbyqxmd.com/read/29792929/recent-advances-in-intra-articular-drug-delivery-systems-for-osteoarthritis-therapy
#8
REVIEW
Pierre Maudens, Olivier Jordan, Eric Allémann
Osteoarthritis (OA) is the most common degenerative disease of the joint. Despite many reports and numerous clinical trials, OA is not entirely understood, and there is no effective treatment available for this disease. To satisfy this unmet medical need, drug delivery systems (DDSs) containing disease-modifying OA drugs (DMOADs) for intra-articular (IA) administration are required to improve the health of OA patients. DDSs should provide controlled and/or sustained drug release, enabling long-term treatment with a reduced number of injections...
May 21, 2018: Drug Discovery Today
https://www.readbyqxmd.com/read/29792833/self-diffusion-of-water-soluble-fullerene-derivatives-in-mouse-erythrocytes
#9
Irina Avilova, Ekaterina Khakina, Ol''ga Kraevaya, Alexander Kotelnikov, Raisa Kotelnikova, Pavel Troshin, Vitaliy Volkov
Self-diffusion of water-soluble fullerene derivative (WSFD) C60 [S(CH2 )3 SO3 Na]5 H in mouse red blood cells (RBC) was characterized by 1 H pulsed field gradient NMR technique. It was found that a fraction of fullerene molecules (~13% of the fullerene derivative added in aqueous RBC suspension) shows a self-diffusion coefficient of (5.5 ± 0.8)·10-12  m2 /s, which is matching the coefficient of the lateral diffusion of lipids in the erythrocyte membrane (DL  = (5.4 ± 0.8)·10-12  m2 /s). This experimental finding evidences the absorption of the fullerene derivative by RBC...
May 21, 2018: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/29792714/docking-screens-for-dual-inhibitors-of-disparate-drug-targets-for-parkinson-s-disease
#10
Mariama Jaiteh, Alexey Zeifman, Marcus Saarinen, Per Svenningsson, José M Brea, Maria Isabel Loza, Jens Carlsson
Modulation of multiple biological targets with a single drug can lead to synergistic therapeutic effects and has been demonstrated to be essential for efficient treatment of CNS disorders. However, rational design of compounds that interact with several targets is very challenging. Here, we demonstrate that structure-based virtual screening can guide the discovery of multi-target ligands of unrelated proteins relevant for Parkinson's disease. A library with 5.4 million molecules was docked to crystal structures of the A2A adenosine receptor (A2AAR) and monoamine oxidase B (MAO-B)...
May 24, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29792562/combined-effects-and-cross-interactions-of-different-antibiotics-and-polypeptides-in-salmonella-bredeney
#11
Xiangyu Ju, Mengjiao Zhu, Jinzhi Han, Zhaoxin Lu, Haizhen Zhao, Xiaomei Bie
Salmonella spp. are health-threatening foodborne pathogens. The increasingly common spread of antibiotic-resistant Salmonella spp. is a major public healthcare issue worldwide. In this study, we wished to explore (1) antibiotic or polypeptide combinations to inhibit multidrug-resistant Salmonella bredeney and (2) the regulation of cross-resistance and collateral sensitivity of antibiotics and polypeptides. We undertook a study to select antibiotic combinations. Then, we promoted drug-resistant strains of S...
May 24, 2018: Microbial Drug Resistance: MDR: Mechanisms, Epidemiology, and Disease
https://www.readbyqxmd.com/read/29792394/concomitant-administration-of-candesartan-cilexetil-in-patients-on-paclitaxel-and-carboplatin-combination-therapy-increases-risk-of-severe-neutropenia
#12
Yurie Katsube, Daiki Hira, Masayuki Tsujimoto, Hiroyoshi Koide, Tetsuya Minegaki, Yoshito Ikeda, Shin-Ya Morita, Kohshi Nishiguchi, Tomohiro Terada
OBJECTIVE: Angiotensin receptor blockers (ARBs) are often used in patients on paclitaxel (PTX) and carboplatin combination (TC) therapy to treat hypertension caused by the co-administration of bevacizumab. The aim of this retrospective study was to analyze the association between co-administration of ARBs and the development of severe neutropenia in patients on TC therapy. MATERIALS AND METHODS: In this study, 211 concomitant medications were prescribed to 173 patients on TC therapy...
May 24, 2018: International Journal of Clinical Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/29792307/putative-vaccine-candidates-and-drug-targets-identified-by-reverse-vaccinology-and-subtractive-genomics-approaches-to-control-haemophilus-ducreyi-the-causative-agent-of-chancroid
#13
Alissa de Sarom, Arun Kumar Jaiswal, Sandeep Tiwari, Letícia de Castro Oliveira, Debmalya Barh, Vasco Azevedo, Carlo Jose Oliveira, Siomar de Castro Soares
Chancroid is a sexually transmitted infection (STI) caused by the Gram-negative bacterium Haemophilus ducreyi The control of chancroid is difficult and the only current available treatment is antibiotic therapy; however, antibiotic resistance has been reported in endemic areas. Owing to recent outbreaks of STIs worldwide, it is important to keep searching for new treatment strategies and preventive measures. Here, we applied reverse vaccinology and subtractive genomic approaches for the in silico prediction of potential vaccine and drug targets against 28 strains of H...
May 2018: Journal of the Royal Society, Interface
https://www.readbyqxmd.com/read/29792125/characteristics-of-apixaban-treated-patients-evaluation-of-the-dose-prescribed-and-the-persistence-of-treatment-a-cohort-study-in-catalonia
#14
Ainhoa Gomez-Lumbreras, Jordi Cortes, Maria Giner-Soriano, M Angeles Quijada-Manuitt, Rosa Morros
BACKGROUND: Apixaban is a direct oral anticoagulant, which inhibits factor Xa. It has demonstrated clinical efficacy in prevention of stroke and systemic embolism in adult patients with nonvalvular atrial fibrillation and a better safety profile compared to warfarin. OBJECTIVES: (1) To describe the characteristics of patients with nonvalvular atrial fibrillation beginning treatment with apixaban, (2) to analyze concomitant prescriptions of medications that could potentially interact with apixaban, (3) to evaluate the level of appropriate usage according to the recommended dosage, and (4) to estimate the level of apixaban persistence among naive and non-naive patients...
January 1, 2018: Journal of Cardiovascular Pharmacology and Therapeutics
https://www.readbyqxmd.com/read/29791945/global-health-epilepsy
#15
Amza Ali
Epilepsy is a frequently misunderstood and highly stigmatized condition. Major treatment gaps exist across the world, most so in areas of financial constraint. Classification permits the best approaches to treatment and to ascertaining prognosis. The International League Against Epilepsy's new classification system emphasizes clinical aspects and utilizes all available resources to determine whether it is a focal or generalized epilepsy. The most important tools are a careful history, clinical examination, electroencephalography, and appropriate neuroimaging...
April 2018: Seminars in Neurology
https://www.readbyqxmd.com/read/29791894/highly-tumorigenic-diffuse-large-b-cell-lymphoma-cells-are-produced-by-coculture-with-stromal-cells
#16
Zhiguang Lin, Bobin Chen, Ting Wu, Xiaoping Xu
BACKGROUND/AIMS: Diffuse large B cell lymphoma (DLBCL) is heterogeneous. We aimed to explore how tumor microenvironment promotes lymphoma cell aggressiveness and heterogeneity. METHODS: We created a coculture system using human DLBCL cells and mouse bone marrow stromal cells. Proliferative capacity, drug resistance, clonogenicity, and tumorigenicity were compared in lymphoma cells from the coculture system and lymphoma cells cultured alone. Expression of Notch signaling associated genes was evaluated using real-time reverse transcriptase PCR and Western blot...
May 23, 2018: Acta Haematologica
https://www.readbyqxmd.com/read/29791871/network-based-disease-module-discovery-by-a-novel-seed-connector-algorithm-with-pathobiological-implications
#17
Rui-Sheng Wang, Joseph Loscalzo
Understanding the genetic basis of complex diseases is challenging. Prior work shows that disease-related proteins do not typically function in isolation. Rather, they often interact with each other to form a network module that underlies dysfunctional mechanistic pathways. Identifying such disease modules will provide insights into a systems-level understanding of molecular mechanisms of diseases. Owing to the incompleteness of our knowledge of disease proteins and limited information on the biological mediators of pathobiological processes, the key proteins (seed proteins) for many diseases appear scattered over the human protein-protein interactome and form a few small branches, rather than coherent network modules...
May 20, 2018: Journal of Molecular Biology
https://www.readbyqxmd.com/read/29791779/a-recent-perspective-on-noncovalently-formed-polymeric-hydrogels
#18
REVIEW
Kun Xue, Sing Shy Liow, Anis Abdul Karim, Zibiao Li, Xian Jun Loh
Chemically crosslinked covalent hydrogels form a permanent and often strong network, and have been extensively used so far in drug delivery and tissue engineering. However, it is more difficult to induce dynamic and highly tunable changes in these hydrogels. Noncovalently formed hydrogels show promise as inherently reversible systems with an ability to change in response to dynamic environments, and have garnered strong interest recently. In this Personal Account, we elucidate a few key attractive properties of noncovalent hydrogels and describe recent developments in hydrogels crosslinked using various different noncovalent interactions...
May 23, 2018: Chemical Record: An Official Publication of the Chemical Society of Japan ... [et Al.]
https://www.readbyqxmd.com/read/29791480/complex-interactions-in-a-novel-scn5a-compound-mutation-associated-with-long-qt-and-brugada-syndrome-implications-for-na-channel-blocking-pharmacotherapy-for-de-novo-conduction-disease
#19
Jie Liu, Jason D Bayer, Roozbeh Aschar-Sobbi, Marianne Wauchop, Danna Spears, Michael Gollob, Edward J Vigmond, Robert Tsushima, Peter H Backx, Vijay S Chauhan
BACKGROUND: The SCN5A mutation, P1332L, is linked to a malignant form of congenital long QT syndrome, type 3 (LQT3), and affected patients are highly responsive to the Na+ channel blocking drug, mexiletine. In contrast, A647D is an atypical SCN5A mutation causing Brugada syndrome. An asymptomatic male with both P1332L and A647D presented with varying P wave/QRS aberrancy and mild QTc prolongation which did not shorten measurably with mexiletine. OBJECTIVE: We characterized the biophysical properties of P1332L, A647D and wild-type (WT) Na+ channels as well as their combinations in order to understand our proband's phenotype and to guide mexilitine therapy...
2018: PloS One
https://www.readbyqxmd.com/read/29791472/pioglitazone-abolishes-autistic-like-behaviors-via-the-il-6-pathway
#20
Thiago Berti Kirsten, Renato C Casarin, Maria M Bernardi, Luciano F Felicio
Autism is characterized by social deficits, communication abnormalities, and repetitive behaviors. The risk factors appear to include genetic and environmental conditions, such as prenatal infections and maternal dietary factors. Previous investigations by our group have demonstrated that prenatal exposure to lipopolysaccharide (LPS), which mimics infections by gram-negative bacteria, induces autistic-like behaviors. No effective treatment yet exists for autism. Therefore, we used our rat model to test a possible treatment for autism...
2018: PloS One
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