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https://www.readbyqxmd.com/read/29454290/ligand-based-computer-aided-drug-design-reveals-new-tropomycin-receptor-kinase-a-trka-inhibitors
#1
Rand Shahin, Iman Mansi, Lubna Swellmeen, Tahani Alwidyan, Nabil Al-Hashimi, Yaser Al-Qarar'h, Omar Shaheen
Targeting tropomycin kinase A (TrkA) by small molecule inhibitors is considered as a promising strategy for treating several human cancers. To achieve this goal, a ligand based QSAR model was applied using the Discovery studio 4.5 (DS 4.5). Hence, a total list of 161 TrkA inhibitors was investigated. The TrkA inhibitors were extensively explored to detect their optimal physicochemical properties and pharmacophoric binding modes, which were converted into numeric descriptors and allowed to compete within the context of the Genetic Function Algorithm (GFA) approximations to find the subset of terms that correlates best with the activity...
January 13, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29454190/potholing-of-the-hydrophobic-heme-oxygenase-1-western-region-for-the-search-of-potent-and-selective-imidazole-based-inhibitors
#2
Loredana Salerno, Emanuele Amata, Giuseppe Romeo, Agostino Marrazzo, Orazio Prezzavento, Giuseppe Floresta, Valeria Sorrenti, Ignazio Barbagallo, Antonio Rescifina, Valeria Pittalà
Here we report the design, synthesis, and molecular modeling of new potent and selective imidazole-based HO-1 inhibitors in which the imidazole nucleus and the hydrophobic groups are linked by a phenylethanolic spacer. Most of the tested compounds showed a good inhibitor activity with IC 50 values in the low micromolar range, with two of them (1b and 1j) exhibiting also high selectivity toward HO-2. These results were obtained by the idea of potholing the entire volume of the principal hydrophobic western region with an appropriate ligand volume...
February 9, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29454179/race-ethnicity-and-racial-group-composition-moderate-the-effectiveness-of-mindfulness-based-relapse-prevention-for-substance-use-disorder
#3
Brenna L Greenfield, Corey Roos, Kylee J Hagler, Elena Stein, Sarah Bowen, Katie A Witkiewitz
INTRODUCTION: Mindfulness-based relapse prevention has shown promise as a treatment for substance use disorder but its efficacy according to racial/ethnic minority status and group composition is unknown. METHOD: This is a secondary analysis of existing data (Bowen et al., 2014) testing individual race/ethnicity and racial/ethnic group composition as moderators of mindfulness-based relapse prevention (MBRP). Participants (N = 191; 29% female; 47% racial/ethnic minority; mean age = 39) with substance use disorder were randomized to MBRP or relapse prevention (RP)...
February 7, 2018: Addictive Behaviors
https://www.readbyqxmd.com/read/29454097/improving-sustained-drug-delivery-from-ophthalmic-lens-materials-through-the-control-of-temperature-and-time-of-loading
#4
Ana Topete, Andreia S Oliveira, A Fernandes, T G Nunes, A P Serro, B Saramago
Although the possibility of using drug-loaded ophthalmic lens to promote sustained drug release has been thoroughly pursued, there are still problems to be solved associated to the different alternatives. In this work, we went back to the traditional method of drug loading by soaking in the drug solution and tried to optimize the release profiles by changing the temperature and the time of loading. Two materials commercially available under the names of CI26Y and Definitive 50 were chosen. CI26Y is used for intraocular lenses (IOLs) and Definitive 50 for soft contact lenses (SCLs)...
February 14, 2018: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/29454064/rna-based-micelles-a-novel-platform-for-chemotherapeutic-drug-loading-and-delivery
#5
Yi Shu, Hongran Yin, Mehdi Rajabi, Hui Li, Mario Vieweger, Sijin Guo, Dan Shu, Peixuan Guo
RNA can serve as powerful building blocks for bottom-up fabrication of nanostructures for biotechnological and biomedical applications. In addition to current self-assembly strategies utilizing base pairing, motif piling and tertiary interactions, we reported for the first time to build RNA based micellar nanoconstruct with a cholesterol molecule conjugated onto one helical end of a branched pRNA three-way junction (3WJ) motif. The resulting amphiphilic RNA micelles consist of a hydrophilic RNA head and a covalently linked hydrophobic lipid tail that can spontaneously assemble in aqueous solution via hydrophobic interaction...
February 14, 2018: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/29453993/the-tegumental-allergen-like-proteins-of-schistosoma-mansoni-a-biochemical-study-of-smtal4-tal13
#6
Jack Carson, Charlotte M Thomas, Aaron McGinty, Gustavo Takata, David J Timson
Schistosoma mansoni, like other trematodes, expresses a number of unusual calcium binding proteins which consist of an EF-hand domain joined to a dynein light chain-like (DLC-like) domain by a flexible linker. These proteins have been implicated in host immune responses and drug binding. Three members of this protein family from S. mansoni (SmTAL1, SmTAL2 and SmTAL3) have been well characterised biochemically. Here we characterise the remaining family members from this species (SmTAL4-13). All of these proteins form homodimers and all except SmTAL5 bind to calcium and manganese ions...
February 14, 2018: Molecular and Biochemical Parasitology
https://www.readbyqxmd.com/read/29453852/a-sulfonozanamivir-analogue-has-potent-anti-influenza-virus-activity
#7
Ádám Hadházi, Linghui Li, Benjamin Bailly, Andrea Maggioni, Gael Martin, Larissa Dirr, Jeffrey Dyason, Robin Thomson, George Gao, Anikó Borbás, Thomas Ve, Mauro Pascolutti, Mark von Itzstein
Influenza virus infection continues to cause significant, often severe, respiratory illness worldwide. A validated target for development of anti-influenza agents is the viral surface protein sialidase. In the current study, we have discovered a highly potent inhibitor of influenza virus sialidase, based on a novel sialosyl sulfonate template. The synthesised 3-guanidino sialosyl α-sulfonate, a sulfonozanamivir analogue, inhibits virus replication in vitro at a nanomolar level, comparable to that of anti-influenza drug zanamivir...
February 17, 2018: ChemMedChem
https://www.readbyqxmd.com/read/29453806/cq-sensitizes-human-pancreatic-cancer-cells-to-gemcitabine-through-the-lysosomal-apoptotic-pathway-via-reactive-oxygen-species
#8
Zhiping Fu, Cheng Xi, Jie Kuang, Haoran Feng, Lingxie Chen, Juyong Liang, Xiaonan Shen, Stanley Yuen, Peng Chenghong, Shen Baiyong, Jin Zhijian, Weihua Qiu
As an established anti-cancer drug, gemcitabine (GEM) is an effective systemic treatment for advanced pancreatic cancer (PC). However, little is known about the potential effectors that may modify tumour cell sensitivity towards GEM. Autophagy, as a physiological cellular mechanism, is involved in both cell survival and cell death. In this study, we found that exposure to GEM induced a significant increase in autophagy in a dose-dependent manner in PANC-1 and BxPC-3 cells. Inhibition of autophagy by chloroquine (CQ) and ATG7 siRNA increased GEM-induced cytotoxicity, and CQ was more effective than ATG7 siRNA...
February 17, 2018: Molecular Oncology
https://www.readbyqxmd.com/read/29453651/neurotrophins-in-asthma
#9
REVIEW
Juliana Barrios, Xingbin Ai
PURPOSE OF REVIEW: Asthma is a chronic airway disease that affects more than 300 million people worldwide. Current treatment focuses on symptomatic relief by temporally dampening inflammation and relaxing the airway. Novel combative strategies against asthma and hopefully a cure are yet to be developed. The goal of this review is to summarize recent literature on neurotrophins (NTs) in experimental models and clinical settings of asthma research. RECENT FINDINGS: We highlight studies of early phases of asthma that collectively reveal a profound impact of elevated NT levels following initial detrimental insults on long-term airway dysfunction...
February 16, 2018: Current Allergy and Asthma Reports
https://www.readbyqxmd.com/read/29453635/monitoring-of-erlotinib-in-pancreatic-cancer-patients-during-long-time-administration-and-comparison-to-a-physiologically-based-pharmacokinetic-model
#10
Andrea Gruber, Martin Czejka, Philipp Buchner, Marie Kitzmueller, Nairi Kirchbaumer Baroian, Christian Dittrich, Azra Sahmanovic Hrgovcic
PURPOSE: In this study, a therapeutic drug monitoring (TDM) of erlotinib in pancreatic cancer patients was performed over 50 weeks to reveal possible alterations in erlotinib plasma concentrations. Additionally, a physiologically based pharmacokinetic (PBPK) model was created to assess such variations in silico. METHODS: Patients with advanced pancreatic cancer received a chemotherapeutic combination of 100 mg erlotinib q.d., 500-900 mg capecitabine b.d. and 5 mg/kg bevacizumab q...
February 16, 2018: Cancer Chemotherapy and Pharmacology
https://www.readbyqxmd.com/read/29453492/application-of-physiologically-based-pharmacokinetic-modeling-to-the-prediction-of-drug-drug-and-drug-disease-interactions-for-rivaroxaban
#11
Ruijuan Xu, Weihong Ge, Qing Jiang
PURPOSE: Rivaroxaban is a direct oral anticoagulant with a large inter-individual variability. The present study is to develop a physiologically based pharmacokinetic (PBPK) model to predict several scenarios in clinical practice. METHODS: A whole-body PBPK model for rivaroxaban, which is metabolized by the cytochrome P450 (CYP) 3A4/5, 2J2 pathways and excreted via kidneys, was developed to predict the pharmacokinetics at different doses in healthy subjects and patients with hepatic or renal dysfunction...
February 17, 2018: European Journal of Clinical Pharmacology
https://www.readbyqxmd.com/read/29453454/a-microvascularized-tumor-mimetic-platform-for-assessing-anti-cancer-drug-efficacy
#12
Shantanu Pradhan, Ashley M Smith, Charles J Garson, Iman Hassani, Wen J Seeto, Kapil Pant, Robert D Arnold, Balabhaskar Prabhakarpandian, Elizabeth A Lipke
Assessment of anti-cancer drug efficacy in in vitro three-dimensional (3D) bioengineered cancer models provides important contextual and relevant information towards pre-clinical translation of potential drug candidates. However, currently established models fail to sufficiently recapitulate complex tumor heterogeneity. Here we present a chip-based tumor-mimetic platform incorporating a 3D in vitro breast cancer model with a tumor-mimetic microvascular network, replicating the pathophysiological architecture of native vascularized breast tumors...
February 16, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29453447/embryonic-stem-cell-transplants-as-a-therapeutic-strategy-in-a-rodent-model-of-autism
#13
Jennifer J Donegan, Angela M Boley, Daniel J Lodge
Autism is a neurodevelopmental disorder characterized by disruptions in three core behavioral domains: deficits in social interaction, impairments in communication, and repetitive and stereotyped patterns of behavior or thought. There are currently no drugs available for the treatment of the core symptoms of ASD and drugs that target comorbid symptoms often have serious adverse side effects, suggesting an urgent need for new therapeutic strategies. The neurobiology of autism is complex, but converging evidence suggests that ASD involves disruptions in the inhibitory GABAergic neurotransmitter system...
February 7, 2018: Neuropsychopharmacology: Official Publication of the American College of Neuropsychopharmacology
https://www.readbyqxmd.com/read/29453255/endophyte-mediated-modulation-of-defense-responsive-genes-and-systemic-resistance-in-withania-somnifera-l-dunal-under-alternaria-alternata-stress
#14
Aradhana Mishra, Satyendra Pratap Singh, Sahil Mahfooz, Surendra Pratap Singh, Arpita Bhattacharya, Nishtha Mishra, C S Nautiyal
Endophytes have been explored to perform an important role in plant health. However, their effects on the host physiological function and disease management remains elusive. The present study was aimed to assess the potential of endophytes singly as well as in combination on various physiological parameters and systemic defense mechanism against Alternaria alternata in Withania somnifera (L.) Dunal. Seed priming with endophytic Bacillus amyloliquefaciens and Pseudomonas fluorescens individually and in combination demonstrated enhanced vigor index and germination rate...
February 16, 2018: Applied and Environmental Microbiology
https://www.readbyqxmd.com/read/29453199/simultaneous-assessment-of-clearance-metabolism-induction-and-drug-drug-interaction-potential-using-a-long-term-in-vitro-liver-model-for-a-novel-hepatitis-b-virus-inhibitor
#15
Nicole A Kratochwil, Miriam Triyatni, Martina B Mueller, Florian Klammers, Brian Leonard, Dan Turley, Josephine Schmaler, Aynur Ekiciler, Birgit Molitor, Isabelle Walter, Pierre-Alexis Gonsard, Charles A Tournillac, Alexandre Durrwell, Michaela Marschmann, Russell Jones, Mohammed Ullah, Franziska Boess, Giorgio Ottaviani, Yuyan Yin, Neil J Parrott, Stephen Fowler
Long-term in vitro liver models are now widely explored for human hepatic metabolic clearance prediction, enzyme phenotyping, cross species metabolism, comparison of low clearance drugs as well as induction studies. Here, we present studies using a long-term liver model which show how metabolism and active transport, drug-drug interactions and enzyme induction in healthy and diseased states, e.g. hepatitis B virus (HBV) infection, may be assessed in a single test system to enable effective data integration for PBPK modeling...
February 16, 2018: Journal of Pharmacology and Experimental Therapeutics
https://www.readbyqxmd.com/read/29453141/dft-td-dft-calculations-spectroscopic-characterizations-ftir-nmr-uv-vis-molecular-docking-and-enzyme-inhibition-study-of-7-benzoyloxycoumarin
#16
Mahboob Alam, Mohammad Jane Alam, Shaista Azaz, Mehtab Parveen, Soonheum Park, Shabbir Ahmad
The quantum chemical study, spectroscopic characterization and biological activity of the pharmaceutically active 7-benzoyloxycoumarin (2) molecule have been presented. Potential energy surface (PES) scanning has been performed to search for the most stable molecular geometry of the present compound. The stable geometry in the ground state, IR, UV-Vis absorption and NMR ( 13 C, 1 H) spectra of the title compound were theoretically obtained and compared with the experimental one. Various theoretical molecular parameters like molecular energy, atomic charges, dipole moment, thermodynamic parameters, donor-acceptor natural bond orbital (NBO) hyperconjugative interaction energies, frontier molecular orbitals energies, HOMO-LUMO gap, molecular electrostatic potential, chemical reactivity descriptors, molecular polarizability and non-linear optical (NLO) properties are presented...
February 8, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29452945/reduction-sensitive-fluorescence-enhanced-polymeric-prodrug-nanoparticles-for-combinational-photothermal-chemotherapy
#17
Yuanyuan Zhang, Dan Yang, Hongzhong Chen, Wei Qi Lim, Fiona Soo Zeng Phua, Guanghui An, Piaoping Yang, Yanli Zhao
In this study, a reduction-sensitive supramolecular polymeric drug delivery system was developed for combinational photothermal-chemotherapy of cancer. The multifunctional system was self-assembled by specific host-guest interactions between hydrophilic β-cyclodextrin functionalized hyaluronic acid and adamantane linked camptothecin/dye conjugate, where a near-infrared (NIR) absorbing dye IR825 was loaded. The hydrophilic hyaluronic acid shell endows the assembly with excellent colloidal stability and biocompatibility...
February 9, 2018: Biomaterials
https://www.readbyqxmd.com/read/29452913/photo-immobilized-egf-chemical-gradients-differentially-impact-breast-cancer-cell-invasion-and-drug-response-in-defined-3d-hydrogels
#18
Stephanie A Fisher, Roger Y Tam, Ana Fokina, M Mohsen Mahmoodi, Mark D Distefano, Molly S Shoichet
Breast cancer cell invasion is influenced by growth factor concentration gradients in the tumor microenvironment. However, studying the influence of growth factor gradients on breast cancer cell invasion is challenging due to both the complexities of in vivo models and the difficulties in recapitulating the tumor microenvironment with defined gradients using in vitro models. A defined hyaluronic acid (HA)-based hydrogel crosslinked with matrix metalloproteinase (MMP) cleavable peptides and modified with multiphoton labile nitrodibenzofuran (NDBF) was synthesized to photochemically immobilize epidermal growth factor (EGF) gradients...
February 13, 2018: Biomaterials
https://www.readbyqxmd.com/read/29452834/pain-and-analgesic-drugs-in-chronic-venous-ulcers-with-topical-sevoflurane-use
#19
Adrian Imbernon-Moya, Francisco Javier Ortiz-de Frutos, Mónica Sanjuan-Alvarez, Isabel Portero-Sanchez, Raúl Merinero-Palomares, Victoria Alcazar
OBJECTIVE: Pain in chronic venous ulcers (CVUs) notably increases with the usual cleaning of the wound. Chronic pain is usually poorly controlled even with the multiple analgesic treatments available. Analgesics can have different serious adverse effects and medical interactions in old patients with several comorbidities. This study reports the efficacy and safety of topical sevoflurane for treatment of pain in CVUs. METHODS: We report a descriptive and retrospective study of 30 patients older than 65 years with painful CVUs refractory to conventional analgesic treatments...
February 13, 2018: Journal of Vascular Surgery
https://www.readbyqxmd.com/read/29452497/no-signal-of-interactions-between-influenza-vaccines-and-drugs-used-for-chronic-diseases-a-case-by-case-analysis-of-the-vaccine-adverse-event-reporting-system-and-vigibase
#20
Carla Carnovale, Emanuel Raschi, Luca Leonardi, Ugo Moretti, Fabrizio De Ponti, Marta Gentili, Marco Pozzi, Emilio Clementi, Elisabetta Poluzzi, Sonia Radice
BACKGROUND: An increasing number of reports indicates that vaccines against influenza may interact with specific drugs via drug metabolism. To date, actual impact of vaccine-drug interactions observed in the real world clinical practice has not been investigated. RESEARCH DESIGN AND METHODS: From VAERS and VigiBase, we collected Adverse Event Following Immunization (AEFI) reports for individuals receiving vaccines against influenza recorded as suspect and selected cases where predictable toxicity was recorded with oral anticoagulants, antiepileptics and statins (i...
February 16, 2018: Expert Review of Vaccines
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