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https://www.readbyqxmd.com/read/29342447/design-synthesis-and-anticancer-studies-of-novel-aminobenzazolyl-pyrimidines-as-tyrosine-kinase-inhibitors
#1
Rupesh Chikhale, Sonali Thorat, Rajan Kumar Choudhary, Nikhil Gadewal, Pramod Khedekar
Abnormal signalling from the Protein tyrosine kinases (PTKs) like receptor tyrosine kinases and intracellular tyrosine kinases can lead to diseases such as cancer especially non-small cell lung cancer, chronic myeloid leukaemia and gastrointestinal stromal tumours. Various Protein tyrosine kinase inhibitors are available but face poor bioavailability, severe toxicities and recent cases of drug-resistant cancers prompts for development of better drug molecules. In this study we report the design and development of a novel Protein Tyrosine Kinase (PTK) inhibitor on the basis of pharmacophore modelling...
January 4, 2018: Bioorganic Chemistry
https://www.readbyqxmd.com/read/29341226/molecular-details-of-spontaneous-insertion-and-interaction-of-hcv-non-structure-3-protease-protein-domain-with-pip2-containing-membrane
#2
Huynh Minh Hung, Tran Dieu Hang, Minh Tho Nguyen
Hepatitis C virus (HCV), known as the leading cause of liver cirrhosis, viral hepatitis and hepatocellular carcinoma, has been affecting more than 150 million people globally. The HCV non-structure 3 (NS3) protease protein domain plays a key role in HCV replication and pathogenesis; and is currently a primary target for HCV antiviral therapy. Through unbiased molecular dynamics simulations which take advantage of the novel highly mobile membrane mimetic model, we constructed the membrane-bound state of the protein domain at the atomic level...
January 17, 2018: Proteins
https://www.readbyqxmd.com/read/29335872/disruptor-of-telomeric-silencing-1-like-dot1l-disclosing-a-new-class-of-non-nucleoside-inhibitors-by-means-of-ligand-based-and-structure-based-approaches
#3
Manuela Sabatino, Dante Rotili, Alexandros Patsilinakos, Mariantonietta Forgione, Daniela Tomaselli, Fréderic Alby, Paola B Arimondo, Antonello Mai, Rino Ragno
Chemical inhibition of chromatin-mediated signaling involved proteins is an established strategy to drive expression networks and alter disease progression. Protein methyltransferases are among the most studied proteins in epigenetics and, in particular, disruptor of telomeric silencing 1-like (DOT1L) lysine methyltransferase plays a key role in MLL-rearranged acute leukemia Selective inhibition of DOT1L is an established attractive strategy to breakdown aberrant H3K79 methylation and thus overexpression of leukemia genes, and leukemogenesis...
January 15, 2018: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/29332600/finding-novel-anti-carcinomas-compounds-by-targeting-sfrp4-through-molecular-modeling-docking-and-dynamic-simulation-studies
#4
M Hassan, M Azhar, Q Abbas, H Reza, A A Moustafa, S Shahzadi, Z Ashraf, S Y Seo
BACKGROUND: Secreted frizzled-related protein 4 (SFRP4) is a glycoprotein that act as a competitor of both canonical and non-canonical Wnt pathways. SFRP4 is mostly expressed in ovary and played a significant role as a target molecule to cure ovarian carcinoma. OBJECTIVE: Multiple chemical agonists are being used to cure ovary melanoma. We are interested to theoretically analyze the compounds through computational approaches for their inhibitory effects against SFRP4...
January 11, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29331820/using-vibrational-molecular-spectroscopy-to-reveal-association-of-steam-flaking-induced-carbohydrates-molecular-structural-changes-with-grain-fractionation-biodigestion-and-biodegradation
#5
Ningning Xu, Jianxin Liu, Peiqiang Yu
Advanced vibrational molecular spectroscopy has been developed as a rapid and non-destructive tool to reveal intrinsic molecular structure conformation of biological tissues. However, this technique has not been used to systematically study flaking induced structure changes at a molecular level. The objective of this study was to use vibrational molecular spectroscopy to reveal association between steam flaking induced CHO molecular structural changes in relation to grain CHO fractionation, predicted CHO biodegradation and biodigestion in ruminant system...
January 5, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29331333/influences-of-conformations-of-peptides-on-stereoinversions-and-or-isomerizations-of-aspartic-acid-residues
#6
Akifumi Oda, Tomoki Nakayoshi, Shuichi Fukuyoshi, Eiji Kurimoto, Ohgi Takahashi
Recently, non-enzymatic stereoinversions of aspartic acid (Asp) residues in proteins and peptides have been reported. Here, we performed replica exchange molecular dynamics (REMD) simulations of model peptides (exon 6, 26A-1, and 26A-2) extracted from elastin to investigate their structural features, thereby revealing the factor that influences stereoinversions. For REMD trajectories, we calculated distances between carboxyl carbon in Asp and amide nitrogen in the (n + 1) residue (C-N distances). Because bond formation between carbon and nitrogen is indispensable to the formation of a succinimide intermediate the distance between them seems to play an important role in stereoinversion...
January 10, 2018: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/29325022/large-scale-exome-datasets-reveal-a-new-class-of-adaptor-related-protein-complex-2-sigma-subunit-ap2%C3%AF-mutations-located-at-the-interface-with-the-ap2-alpha-subunit-that-impair-calcium-sensing-receptor-signalling
#7
Caroline M Gorvin, Raghu Metpally, Victoria J Stokes, Fadil M Hannan, Sarath B Krishnamurthy, John D Overton, Jeffrey G Reid, Gerda E Breitwieser, Rajesh V Thakker
Mutations of the sigma subunit of the heterotetrameric adaptor-related protein complex 2 (AP2σ) impair signalling of the calcium-sensing receptor (CaSR), and cause familial hypocalciuric hypercalcaemia type 3 (FHH3). To date, FHH3-associated AP2σ mutations have only been identified at one residue, Arg15. We hypothesized that additional rare AP2σ variants may also be associated with altered CaSR function and hypercalcaemia, and sought for these by analysing >111,995 exomes (>60,706 from ExAc and dbSNP, and 51,289 from the Geisinger Health System-Regeneron DiscovEHR dataset which also contains clinical data)...
January 9, 2018: Human Molecular Genetics
https://www.readbyqxmd.com/read/29322514/the-yin-and-yang-of-yy1-in-tumor-growth-and-suppression
#8
REVIEW
Levon M Khachigian
Yin Yang-1 (YY1) is a zinc finger protein and member of the GLI-Kruppel family that can activate or inactivate gene expression depending on interacting partners, promoter context and chromatin structure, and may be involved in the transcriptional control of ∼10% of the total mammalian gene set. A growing body of literature indicates that YY1 is overexpressed in multiple cancer types and that increased YY1 levels correlate with poor clinical outcomes in many cancers. However the role of YY1 in the promotion or suppression of tumor growth remains controversial and its regulatory effects may be tumor cell type dependent at least in experimental systems...
January 11, 2018: International Journal of Cancer. Journal International du Cancer
https://www.readbyqxmd.com/read/29321318/viperin-restricts-zika-virus-and-tick-borne-encephalitis-virus-replication-by-targeting-ns3-for-proteasomal-degradation
#9
Christakis Panayiotou, Richard Lindqvist, Chaitanya Kurhade, Kirstin Vonderstein, Jenny Pasto, Karin Edlund, Arunkumar S Upadhyay, Anna K Överby
Flaviviruses are arthropod-borne viruses that constitute a major global health problem, with millions of human infections annually. Their pathogenesis ranges from mild illness to severe manifestations such as hemorrhagic fever and fatal encephalitis. Type I interferons (IFNs) are induced in response to viral infection, and stimulate the expression of interferon-stimulated genes (ISGs), including that encoding viperin (virus-inhibitory protein, endoplasmic reticulum-associated, IFN-inducible), which shows antiviral activity against a broad spectrum of viruses including several flaviviruses...
January 10, 2018: Journal of Virology
https://www.readbyqxmd.com/read/29320928/interaction-of-caffeine-and-sulfadiazine-with-lysozyme-adsorbed-at-colloidal-metal-nanoparticle-interface-influence-on-drug-transport-ability-and-antibacterial-activity
#10
Vikash K Sonu, Imocha Rajkumar, Kaushik Bhattacharjee, S R Joshi, Sivaprasad Mitra
The modulated bioactivity of proteins immobilized on nanoparticle (NP) interfaces is of tremendous interest towards designing better therapeutic and diagnostic tools. In this work, binding behavior and the antibacterial activity of free lysozyme (LYS) as well as its non-covalent assembly with silver (Ag) and gold (Au) colloidal NPs were compared in presence of two model drugs, viz. sulfadiazine (SDZ) and caffeine (CAF). Intrinsic protein fluorescence was found to quench due to the formation drug-protein complex in case of CAF resulting a linear Stern-Volmer (SV) plot with KSV = 1...
January 11, 2018: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/29315273/aeginetia-indica-decoction-inhibits-hepatitis-c-virus-life-cycle
#11
Cheng-Wei Lin, Chieh-Wen Lo, Chia-Ni Tsai, Ting-Chun Pan, Pin-Yin Chen, Ming-Jiun Yu
Chronic hepatitis C virus (HCV) infection is still a global epidemic despite the introduction of several highly effective direct-acting antivirals that are tagged with sky-high prices. The present study aimed to identify an herbal decoction that ameliorates HCV infection. Among six herbal decoctions tested, the Aeginetia indica decoction had the most profound effect on the HCV reporter activity in infected Huh7.5.1 liver cells in a dose- and time-dependent manner. The Aeginetia indica decoction exerted multiple inhibitory effects on the HCV life cycle...
January 9, 2018: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/29313241/cd146-positive-human-dental-pulp-stem-cells-promote-regeneration-of-dentin-pulp-like-structures
#12
Mikiko Matsui, Tomoko Kobayashi, Takeo W Tsutsui
CD146 and STRO-1 are endothelial biomarkers that are co-expressed on the cellular membranes of blood vessels within human dental pulp tissue. This study characterized the percentage of dentin-like structures produced by CD146-positive (CD146+) human dental pulp stem cells (DPSCs), compared with their CD146-negative (CD146-) counterparts. DPSC populations were enriched using magnetic-activated cell sorting (MACS), yielding CD146+ and CD146- cells, as well as mixtures composed of 25% CD146+ cells and 75% CD146- cells (CD146+/-)...
January 8, 2018: Human Cell
https://www.readbyqxmd.com/read/29301257/prion-strains-and-transmission-barrier-phenomena
#13
REVIEW
Angélique Igel-Egalon, Vincent Béringue, Human Rezaei, Pierre Sibille
Several experimental evidences show that prions are non-conventional pathogens, which physical support consists only in proteins. This finding raised questions regarding the observed prion strain-to-strain variations and the species barrier that happened to be crossed with dramatic consequences on human health and veterinary policies during the last 3 decades. This review presents a focus on a few advances in the field of prion structure and prion strains characterization: from the historical approaches that allowed the concept of prion strains to emerge, to the last results demonstrating that a prion strain may in fact be a combination of a few quasi species with subtle biophysical specificities...
January 1, 2018: Pathogens
https://www.readbyqxmd.com/read/29300009/structure-of-the-complement-c5a-receptor-bound-to-the-extra-helical-antagonist-ndt9513727
#14
Nathan Robertson, Mathieu Rappas, Andrew S Doré, Jason Brown, Giovanni Bottegoni, Markus Koglin, Julie Cansfield, Ali Jazayeri, Robert M Cooke, Fiona H Marshall
The complement system is a crucial component of the host response to infection and tissue damage. Activation of the complement cascade generates anaphylatoxins including C5a and C3a. C5a exerts a pro-inflammatory effect via the G-protein-coupled receptor C5a anaphylatoxin chemotactic receptor 1 (C5aR1, also known as CD88) that is expressed on cells of myeloid origin. Inhibitors of the complement system have long been of interest as potential drugs for the treatment of diseases such as sepsis, rheumatoid arthritis, Crohn's disease and ischaemia-reperfusion injuries...
January 3, 2018: Nature
https://www.readbyqxmd.com/read/29300007/sooty-mangabey-genome-sequence-provides-insight-into-aids-resistance-in-a-natural-siv-host
#15
David Palesch, Steven E Bosinger, Gregory K Tharp, Thomas H Vanderford, Mirko Paiardini, Ann Chahroudi, Zachary P Johnson, Frank Kirchhoff, Beatrice H Hahn, Robert B Norgren, Nirav B Patel, Donald L Sodora, Reem A Dawoud, Caro-Beth Stewart, Sara M Seepo, R Alan Harris, Yue Liu, Muthuswamy Raveendran, Yi Han, Adam English, Gregg W C Thomas, Matthew W Hahn, Lenore Pipes, Christopher E Mason, Donna M Muzny, Richard A Gibbs, Daniel Sauter, Kim Worley, Jeffrey Rogers, Guido Silvestri
In contrast to infections with human immunodeficiency virus (HIV) in humans and simian immunodeficiency virus (SIV) in macaques, SIV infection of a natural host, sooty mangabeys (Cercocebus atys), is non-pathogenic despite high viraemia. Here we sequenced and assembled the genome of a captive sooty mangabey. We conducted genome-wide comparative analyses of transcript assemblies from C. atys and AIDS-susceptible species, such as humans and macaques, to identify candidates for host genetic factors that influence susceptibility...
January 3, 2018: Nature
https://www.readbyqxmd.com/read/29295983/structural-basis-for-dna-3-end-processing-by-human-tyrosyl-dna-phosphodiesterase-1
#16
Fiona J Flett, Emilija Ruksenaite, Lee A Armstrong, Shipra Bharati, Roberta Carloni, Elizabeth R Morris, C Logan Mackay, Heidrun Interthal, Julia M Richardson
Tyrosyl-DNA phosphodiesterase (Tdp1) is a DNA 3'-end processing enzyme that repairs topoisomerase 1B-induced DNA damage. We use a new tool combining site-specific DNA-protein cross-linking with mass spectrometry to identify Tdp1 interactions with DNA. A conserved phenylalanine (F259) of Tdp1, required for efficient DNA processing in biochemical assays, cross-links to defined positions in DNA substrates. Crystal structures of Tdp1-DNA complexes capture the DNA repair machinery after 3'-end cleavage; these reveal how Tdp1 coordinates the 3'-phosphorylated product of nucleosidase activity and accommodates duplex DNA...
January 2, 2018: Nature Communications
https://www.readbyqxmd.com/read/29291594/a-non-enzymatic-two-step-catalytic-reduction-of-methylglyoxal-by-nanostructured-v2o5-modified-electrode
#17
Lakshmishri Ramachandra Bhat, Srinivasan Vedantham, Uma Maheswari Krishnan, John Bosco Balaguru Rayappan
Methylglyoxal (MG) is a predominant precursor for advanced glycation end products (AGEs) due to its protein glycation reactions, which are the major causes of diabetic complications. MG is explored as a significant biomarker towards the prediction of diabetic complications. With this background, a non-enzymatic electrochemical biosensor has been developed to detect MG in human blood plasma samples. Microwave synthesized V2O5 nanoplates were used as interface material in the fabrication of modified gold (Au) working electrode for electrochemical MG biosensor...
December 23, 2017: Biosensors & Bioelectronics
https://www.readbyqxmd.com/read/29280516/suppression-of-stat3-nh2-terminal-domain-chemosensitizes-medulloblastoma-cells-by-activation-of-protein-inhibitor-of-activated-stat3-via-de-repression-by-microrna-21
#18
Sutapa Ray, Don W Coulter, Shawn D Gray, Jason A Sughroue, Shrabasti Roychoudhury, Erin M McIntyre, Nagendra K Chaturvedi, Kishor K Bhakat, Shantaram S Joshi, Timothy R McGuire, John G Sharp
Medulloblastoma (MB) is a malignant pediatric brain tumor with poor prognosis. Signal transducers and activators of transcription-3 (STAT3) is constitutively activated in MB where it functions as an oncoprotein, mediating cancer progression and metastasis. Here, we have delineated the functional role of activated STAT3 in MB, by using a cell permeable STAT3-NH2 terminal domain inhibitor (S3-NTDi) that specifically perturbs the structure/function of STAT3. We have implemented several biochemical experiments using human MB tumor microarray (TMA) and pediatric MB cell lines, derived from high-risk SHH-TP53-mutated and MYC-amplified Non-WNT/SHH tumors...
December 27, 2017: Molecular Carcinogenesis
https://www.readbyqxmd.com/read/29277695/magnolol-protects-ctenopharyngodon-idella-kidney-cells-from-apoptosis-induced-by-grass-carp-reovirus
#19
Xiaohui Chen, Kai Hao, Xiaobo Yu, Aiguo Huang, Bin Zhu, Fei Ling, Gao-Xue Wang
Many natural products from medicinal plants are small molecular weight compounds with enormous structural diversity and show various biological activities. Magnolol is a biphenol compound rich in the stem bark of Magnolia officinalis Rehd et Wils., and is able to suppress viral replication in GCRV-infected grass carp (Ctenopharyngodon idella) kidney (CIK) cells in the previous study. In this study, in vivo studies demonstrated that magnolol was efficient to restrain the replication of GCRV and repair the low level of superoxide dismutase and total antioxidant capacity in serum at the non-toxic concentration in vivo...
December 22, 2017: Fish & Shellfish Immunology
https://www.readbyqxmd.com/read/29260165/structure-analysis-of-collagen-fibril-at-atomic-level-resolution-and-its-implications-for-intra-fibrillar-transport-in-bone-biomineralization
#20
Zhijun Xu, Weilong Zhao, Ziqiu Wang, Yang Yang, Nita Sahai
Bone is a hierarchical biocomposite material in which a collagen fibril matrix self-assembled in a three-dimensional (3-D) pseudohexagonal array controls many important processes in mineralization such as providing the pathways by which calcium and phosphate species are delivered and a template for the earliest nucleation sites, determining the spatial distribution of the mineral and the topology for binding of associated non-collagenous proteins. However, the structural characteristics of collagen molecules in the fibril remain unclear at the atomic level...
December 20, 2017: Physical Chemistry Chemical Physics: PCCP
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