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https://www.readbyqxmd.com/read/28647489/a-high-throughput-assay-to-identify-substrate-selective-inhibitors-of-the-erk-protein-kinases
#1
Chad J Miller, Yagmur Muftuoglu, Benjamin E Turk
Extracellular signal-regulated kinases 1 and 2 (ERK1/2) phosphorylate a variety of substrates important for survival and proliferation, and their activity is frequently deregulated in tumors. ERK pathway inhibitors have shown clinical efficacy as anti-cancer drugs, but most patients eventually relapse due to reactivation of the pathway. One factor limiting the efficacy of current therapeutics is the difficulty in reaching clinically effective inhibition of the ERK pathway in the absence of on-target toxicities...
June 21, 2017: Biochemical Pharmacology
https://www.readbyqxmd.com/read/28647392/a-novel-dual-inhibitor-of-microtubule-and-bruton-s-tyrosine-kinase-inhibits-survival-of-multiple-myeloma-and-osteoclastogenesis
#2
Manoj K Pandey, Krishne Gowda, Shen-Shu Sung, Thomas Abraham, Tulin Budak-Alpdogan, Giampolo Talamo, Sinisa Dovat, Shantu Amin
Bruton's tyrosine kinase (BTK) regulates many vital signaling pathways and play critical role in cell proliferation, survival, migration, and resistance. Earlier we reported that a small molecule KS99 is an inhibitor of tubulin polymerization. In the present study we explored that whether KS99 is a dual inhibitor of BTK and tubulin polymerization. While it is known that BTK is required for clonogenic growth, and resistance; and microtubules are essential for cancer cell growth; dual targeting of these two components has not been explored...
June 21, 2017: Experimental Hematology
https://www.readbyqxmd.com/read/28646936/surgical-flow-disruptions-during-robotic-assisted-radical-prostatectomy
#3
Christopher J Dru, Jennifer T Anger, Colby P Souders, Catherine Bresee, Matthias Weigl, Elyse Hallett, Ken Catchpole
INTRODUCTION: We sought to apply the principles of human factors research to robotic-assisted radical prostatectomy to understand where training and integration challenges lead to suboptimal and inefficient care. MATERIALS AND METHODS: Thirty-four robotic-assisted radical prostatectomy and bilateral pelvic lymph node dissections over a 20 week period were observed for flow disruptions (FD) - deviations from optimal care that can compromise safety or efficiency. Other variables - physician experience, trainee involvement, robot model (S versus Si), age, body mass index (BMI), and American Society of Anesthesiologists (ASA) physical status - were used to stratify the data and understand the effect of context...
June 2017: Canadian Journal of Urology
https://www.readbyqxmd.com/read/28646405/revealing-the-importance-of-linkers-in-k-series-oxime-reactivators-for-tabun-inhibited-ache-using-quantum-chemical-docking-and-smd-studies
#4
Shibaji Ghosh, Nellore Bhanu Chandar, Kalyanashis Jana, Bishwajit Ganguly
Inhibition of acetylcholinesterase (AChE) with organophosphorus compounds has a detrimental effect on human life. Oxime K203 seems to be one of the promising reactivators for tabun-inhibited AChE than (K027, K127, and K628). These reactivators differ only in the linker units between the two pyridinium rings. The conformational analyses performed with quantum chemical RHF/6-31G* level for K027, K127, K203 and K628 showed that the minimum energy conformers have different orientations of the active and peripheral pyridinium rings for these reactivator molecules...
June 23, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28645704/reconstruction-of-large-diaphyseal-bone-defect-by-simplified-bone-transport-over-nail-technique-a-7-case-series
#5
F Ferchaud, L Rony, F Ducellier, P Cronier, V Steiger, L Hubert
INTRODUCTION: Reconstruction of large diaphyseal bone defect is complex and the complications rate is high. This study aimed to assess a simplified technique of segmental bone transport by monorail external fixator over an intramedullary nail. MATERIAL AND METHOD: A prospective study included 7 patients:2 femoral and 5 tibial defects.Mean age was 31 years (range, 16-61 years). Mean follow-up was 62 months (range, 46-84 months). Defects were post-traumatic, with a mean length of 7...
June 20, 2017: Orthopaedics & Traumatology, Surgery & Research: OTSR
https://www.readbyqxmd.com/read/28645244/evolution-of-the-vertebrate-insulin-receptor-substrate-irs-gene-family
#6
Ahmad Al-Salam, David M Irwin
BACKGROUND: Insulin receptor substrate (Irs) proteins are essential for insulin signaling as they allow downstream effectors to dock with, and be activated by, the insulin receptor. A family of four Irs proteins have been identified in mice, however the gene for one of these, IRS3, has been pseudogenized in humans. While it is known that the Irs gene family originated in vertebrates, it is not known when it originated and which members are most closely related to each other. A better understanding of the evolution of Irs genes and proteins should provide insight into the regulation of metabolism by insulin...
June 23, 2017: BMC Evolutionary Biology
https://www.readbyqxmd.com/read/28644553/structural-insights-into-the-inclusion-complexes-between-clomiphene-citrate-and-%C3%AE-cyclodextrin-the-mechanism-of-preferential-isomeric-selection
#7
Arti Maheshwari, Harish Saraswat, Santosh Kumar Upadhyay
A major challenge in pharmaceuticals for clinical applications is to alter the solubility, stability, and toxicity of drug molecules in living systems. Cyclodextrins (CDs) have the ability to form host-guest inclusion complexes with pharmaceuticals for further development of new drug formulations. The inclusion complex of clomiphene citrate (CL), a poorly water-soluble drug, with native β-cyclodextrin (β-CD) was characterized by a one and two-dimensional nuclear magnetic resonance (NMR) spectroscopic approach and also by molecular docking techniques...
June 23, 2017: Chirality
https://www.readbyqxmd.com/read/28644410/enhanced-antibacterial-activity-of-ent-labdane-derivatives-of-salvic-acid-7%C3%AE-hydroxy-8-17-ent-labden-15-oic-acid-effect-of-lipophilicity-and-the-hydrogen-bonding-role-in-bacterial-membrane-interaction
#8
Javier Echeverría, Alejandro Urzúa, Loreto Sanhueza, Marcela Wilkens
In the present study, the antibacterial activity of several ent-labdane derivatives of salvic acid (7α-hydroxy-8(17)-ent-labden-15-oic acid) was evaluated in vitro against the Gram-negative bacterium Escherichia coli and the Gram-positive bacteria Staphylococcus aureus and Bacillus cereus. For all of the compounds, the antibacterial activity was expressed as the minimum inhibitory concentration (MIC) in liquid media and minimum inhibitory amount (MIA) in solid media. Structure activity relationships (SAR) were employed to correlate the effect of the calculated lipophilicity parameters (logPow) on the inhibitory activity...
June 23, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28644239/effect-of-the-learning-curve-on-visual-and-refractive-outcomes-of-small-incision-lenticule-extraction
#9
Tommy C Y Chan, Alex L K Ng, George P M Cheng, Victor C P Woo, Jiamei Zhang, Yan Wang, Vishal Jhanji
PURPOSE: To investigate the effect of the learning curve for small-incision lenticule extraction during the first 2 years of experience. METHODS: Small-incision lenticule extraction was performed using the 500-kHz VisuMax femtosecond laser (Carl Zeiss Meditec) by the same surgeon. The initial 100 patients since the surgeon started operating independently were considered as group 1; the recent 100 patients were considered as group 2. The same laser settings and technique were used...
June 21, 2017: Cornea
https://www.readbyqxmd.com/read/28643389/combined-molecular-modelling-and-3d-qsar-study-for-understanding-the-inhibition-of-nqo1-by-heterocyclic-quinone-derivatives
#10
Claudia Lopez-Lira, Jans H Alzate-Morales, Margot Paulino, Jaime Mella-Raipán, Cristian O Salas, Ricardo A Tapia, Jorge Soto-Delgado
A combination of three-dimensional quantitative structure-activity relationship (3D-QSAR), and molecular modelling methods were used to understand the potent inhibitory NAD(P)H:quinone oxidoreductase 1 (NQO1) activity of a set of 52 heterocyclic quinones. Molecular docking results indicated that some favourable interactions of key amino acid residues at the binding site of NQO1 with these quinones, would be responsible for an improvement of the NQO1 activity of these compounds. The main interactions involved are hydrogen bond of the amino group of residue Tyr128, π-stacking interactions with Phe106 and Phe178, and electrostatic interactions with flavin adenine dinucleotide (FADH) cofactor...
June 23, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28642707/tetrandrine-an-activator-of-autophagy-induces-autophagic-cell-death-via-pkc-%C3%AE-inhibition-and-mtor-dependent-mechanisms
#11
Vincent Kam Wai Wong, Wu Zeng, Juan Chen, Xiao Jun Yao, Elaine Lai Han Leung, Qian Qian Wang, Pauline Chiu, Ben C B Ko, Betty Yuen Kwan Law
Emerging evidence suggests the therapeutic role of autophagic modulators in cancer therapy. This study aims to identify novel traditional Chinese medicinal herbs as potential anti-tumor agents through autophagic induction, which finally lead to autophagy mediated-cell death in apoptosis-resistant cancer cells. Using bioactivity-guided purification, we identified tetrandrine (Tet) from herbal plant, Radix stephaniae tetrandrae, as an inducer of autophagy. Across a number of cancer cell lines, we found that breast cancer cells treated with tetrandrine show an increase autophagic flux and formation of autophagosomes...
2017: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/28641834/establishment-and-molecular-modeling-study-of-maltodextrin-based-synergistic-enantioseparation-systems-with-two-new-hydroxy-acid-chiral-ionic-liquids-as-additives-in-capillary-electrophoresis
#12
Xuan Yang, Yingxiang Du, Zijie Feng, Zongran Liu, Jingtang Li
Discovering more superior performance of ionic liquids for the separation science has triggered increasing interest. In this work, two new Hydroxy acid-based chiral ionic liquids (CILs) (tertramethylammonium-d-pantothenate (TMA-d-PAN), tertramethylammonium-d-quinate (TMA-d-QUI)) were designed and first used as additives to establish the maltodextrin-based synergistic systems for enantioseparation in capillary electrophoresis (CE). Compared to traditional single maltodextrin chiral separation system, significantly improved separations of all tested drugs in the CIL/Maltodextrin synergistic systems were obtained...
June 2, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28641564/investigation-on-the-interaction-of-pseudomonas-syringae-effector-avrpto-with-atrabe1d-gtpase
#13
Xiaomin Hou, Yi Gao
The tomato bacterial speck is a worldwide disease. It is caused by the infection of pathogenic pseudomonas syringae pv. tomato which delivers the effector AvrPto into the host cells via the type III secretion system. AvrPto interacts Rab8 subfamily protein in the GTP-bound form and participates in the response to pathogen infection, but the pathogenic mechanism involved by Rab8 subfamily remains elusive. Here, we investigated on the interrelationship of AvrPto8-159 with Arabidopsis thaliana GTP-restricted Rab8 subfamily protein AtRabE1d13-185Q74L through some biophysical and biochemical methods...
June 21, 2017: Protein and Peptide Letters
https://www.readbyqxmd.com/read/28641528/drug-design-synthesis-and-in-vitro-evaluation-of-substituted-benzofurans-as-hsp90-inhibitors
#14
Sundeep Kadasi, Thadeu E M M Costa, Neha Arukala, Mallika Toshakani, Chaitanya Duggineti, Sreekanth Thota, Sayan Dutta Gupta, Shiva Raj, Carmen Penido, Maria G Henriques, Nulgumnalli Manjunathaiah Raghavendra
BACKGROUND: Heat shock protein 90 is a molecular chaperone required for the stability and function of several client proteins that promote cancer cell growth and/or survival. Discovery of Hsp90 inhibitors has emerged as an attractive target of research in cancer therapeutics. Natural products like geldanamycin and radicicol are established Hsp90 inhibitors, but face limitations with toxicity and inactivity, by in vivo studies respectively. However, they lay the logical starting point for the design of novel synthetic or semi-synthetic congeners as Hsp90 inhibitors...
June 22, 2017: Medicinal Chemistry
https://www.readbyqxmd.com/read/28641512/molecular-docking-and-molecular-dynamics-simulation-based-approach-to-explore-the-dual-inhibitor-against-hiv-1-reverse-transcriptase-and-integrase
#15
Subhash Chander, Rajan Kumar Pandey, Ashok Penta, Bhanwar Singh Choudhary, Manish Sharma, Ruchi Malik, Vijay Kumar Prajapati, Sankaranarayanan Murugesan
HIV integrase (IN) and reverse transcriptase (RT) are key enzymes for the replication of HIV-1. DNA polymerase and ribonuclease H (RNase H) are the two catalytic domains of HIV-1 RT which are validated as drug targets because of their essence for replication. IN and RNase H domain of RT share the striking structural similarity; it contains conserved DDE triad (two aspartates and one glutamate) and a pair of divalent Mg2+/Mn2+ ions at their catalytic core domain. Therefore, the search of compounds with dual inhibition of IN and RNase H can be the viable and more efficacious approach for the drug development against both wild and drug resistance strains of HIV...
June 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28641189/qualitative-and-quantitative-simulation-of-androgen-receptor-antagonists-a-case-study-of-polybrominated-diphenyl-ethers
#16
Yang Wu, Wei Shi, Pu Xia, Xiaowei Zhang, Hongxia Yu
Recently, great attention has been paid to the identification and prediction of the androgen disrupting potencies of polybrominated diphenyl ethers (PBDEs). However, few existing models can discriminate active and inactive compounds, which make the quantitative prediction process including the quantitative structure-activity relationship (QSAR) technique unreliable. In this study, different grouping methods were investigated and compared for qualitative identification, including molecular docking and molecular dynamics simulations (MD)...
June 19, 2017: Science of the Total Environment
https://www.readbyqxmd.com/read/28641070/elmo-proteins-transduce-g-protein-coupled-receptor-signal-to-control-reorganization-of-actin-cytoskeleton-in-chemotaxis-of-eukaryotic-cells
#17
Xuehua Xu, Tian Jin
Chemotaxis, which is chemoattractant-guided directional cell migration, plays major roles in recruitment of neutrophils, the metastasis of cancer cells, and the development of the model organism Dictyostelium discoideum. These cells share remarkable similarities in the signaling pathways by which they control chemotaxis. They all use a G protein-coupled receptor (GPCR)-mediated signal transduction pathway to sense the chemotactic gradient to guide cell migration. Diverse chemokines activate Rac through conserved GPCR signaling pathways...
June 22, 2017: Small GTPases
https://www.readbyqxmd.com/read/28640852/differential-roles-of-3-hydroxyflavone-and-7-hydroxyflavone-against-nicotine-induced-oxidative-stress-in-rat-renal-proximal-tubule-cells
#18
Bidisha Sengupta, Mehdi Sahihi, Monireh Dehkhodaei, Darrian Kelly, Istvan Arany
Plant flavonoids are well known as antioxidants against oxidative stress induced by exposure to external pollutants. Nicotine (NIC) is one of those agents which increases renal oxidative stress, an important factor in the pathogenesis of renal epithelial injury in smokers. Although several studies had been conducted on flavonoids and oxidative stress, the mechanism of the protective pathways are not fully understood. Here, we present studies on antioxidant properties of two mono-hydroxyflavone isomers, 3-hydroxyflanove (3HF)- and 7-hydroxyflavone (7HF), against nicotine-associated oxidative stress and injury in cultured renal proximal tubule cells and correlate their antioxidant properties with their chemical structure...
2017: PloS One
https://www.readbyqxmd.com/read/28640826/allele-specific-caps-marker-development-and-characterization-of-chalcone-synthase-gene-in-indian-mulberry-morus-spp-family-moraceae
#19
Vivek Arora, M K Ghosh, Soumili Pal, Gaurab Gangopadhyay
Chalcone synthase (CHS) is an essential enzyme in the phenylpropanoid pathway that catalyzes the first step in flavonoid biosynthesis in plants under diverse environmental stress. We have used CHS as a candidate gene in mulberry and developed Single Nucleotide Polymorphism (SNP) based co-dominant Cleaved Amplified Polymorphic Sequence (CAPS) marker associated with the CHS locus. The segregation pattern of the marker was studied in an F1 population derived from a hybridization program between two mulberry genotypes showing polymorphism for the CHS locus...
2017: PloS One
https://www.readbyqxmd.com/read/28640592/identification-of-a-small-molecule-activator-for-aphb-a-lysr-type-virulence-transcriptional-regulator-in-vibrio-cholerae
#20
Britney Privett, Maria Pellegrini, Gabriela Kovacikova, Ronald Taylor, Karen Skorupski, Dale F Mierke, F Jon Kull
AphB is a LysR-type transcriptional regulator (LTTR) that cooperates with a second transcriptional activator, AphA, at the tcpPH promoter to initiate expression of the virulence cascade in Vibrio cholerae. Since it is not yet known whether AphB responds to a natural ligand in V. cholerae that influences its ability to activate transcription, we used a computational approach to identify small molecules that influence its activity. In silico docking was used to identify potential ligands for AphB, and saturation transfer difference NMR was subsequently employed to access the validity of promising targets...
June 22, 2017: Biochemistry
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