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https://www.readbyqxmd.com/read/28107751/molecular-modeling-study-of-cp-690550-derivatives-as-jak3-kinase-inhibitors-through-combined-3d-qsar-molecular-docking-and-dynamics-simulation-techniques
#1
Jing Li Wang, Li Ping Cheng, Tian Chi Wang, Wei Deng, Fan Hong Wu
To develop more potent JAK3 kinase inhibitors, a series of CP-690550 derivatives were investigated using combined molecular modeling techniques, such as 3D-QSAR, molecular docking and molecular dynamics (MD). The leave-one-out correlation (q(2)) and non-cross-validated correlation coefficient (r(2)) of the best CoMFA model are 0.715 and 0.992, respectively. The q(2) and r(2) values of the best CoMSIA model are 0.739 and 0.995, respectively. The steric, electrostatic, and hydrophobic fields played important roles in determining the inhibitory activity of CP-690550 derivatives...
January 4, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28107544/cutaneous-hpv8-and-mmupv1-e6-proteins-target-the-notch-and-tgf-%C3%AE-tumor-suppressors-to-inhibit-differentiation-and-sustain-keratinocyte-proliferation
#2
Jordan M Meyers, Aayushi Uberoi, Miranda Grace, Paul F Lambert, Karl Munger
Cutaneous beta-papillomaviruses are associated with non-melanoma skin cancers that arise in patients who suffer from a rare genetic disorder, Epidermodysplasia verruciformis (EV) or after immunosuppression following organ transplantation. Recent studies have shown that the E6 proteins of the cancer associated beta human papillomavirus (HPV) 5 and HPV8 inhibit NOTCH and TGF-β signaling. However, it is unclear whether disruption of these pathways may contribute to cutaneous HPV pathogenesis and carcinogenesis...
January 20, 2017: PLoS Pathogens
https://www.readbyqxmd.com/read/28107482/a-circulating-microrna-signature-predicts-age-based-development-of-lymphoma
#3
Afshin Beheshti, Charles Vanderburg, J Tyson McDonald, Charusheila Ramkumar, Tatenda Kadungure, Hong Zhang, Ronald B Gartenhaus, Andrew M Evens
Extensive epidemiological data have demonstrated an exponential rise in the incidence of non-Hodgkin lymphoma (NHL) that is associated with increasing age. The molecular etiology of this remains largely unknown, which impacts the effectiveness of treatment for patients. We proposed that age-dependent circulating microRNA (miRNA) signatures in the host influence diffuse large B cell lymphoma (DLBCL) development. Our objective was to examine tumor development in an age-based DLBCL system using an inventive systems biology approach...
2017: PloS One
https://www.readbyqxmd.com/read/28107379/experimental-and-in-silico-investigation-of-anti-microbial-activity-of-1-chloro-2-isocyanatoethane-derivatives-of-thiomorpholine-piperazine-and-morpholine
#4
Charles O Nwuche, Oguejiofo T Ujam, Akachukwu Ibezim, Ifeoma B Ujam
The Antibiogram properties of 1-chloro-2-isocyanatoethane derivatives of thiomorpholine (CTC), piperazine (CPC) and morpholine (CMC) were evaluated by the approved agar well diffusion, the minimum inhibitory concentration (MIC) and in silico techniques. A total of fourteen microbial cultures consisting of ten bacteria and four yeast strains were used in the biological study while affinity of the compounds for DNA gyrase, a validated antibacterial drug target, was investigated by docking method. Results indicate that both thiomorpholine and piperazine had zero activity against the Gram negative organisms tested...
2017: PloS One
https://www.readbyqxmd.com/read/28106805/synthetic-assembly-of-mannose-moieties-using-polymer-chemistry-and-the-biological-evaluation-of-its-interaction-towards-concanavalin-a
#5
Deepti Diwan, Kohei Shinkai, Toshihiro Tetsuka, Bin Cao, Hidenao Arai, Tetsuo Koyama, Ken Hatano, Koji Matsuoka
Protein-carbohydrate interactions exhibit myriad intracellular recognition events, so understanding and investigating their specific interaction with high selectivity and strength are of crucial importance. In order to examine the effect of multivalent binding on the specificity of protein-carbohydrate interactions, we synthesized mannose glycosides as a novel type of glycosylated monomer and glycopolymers of polyacrylamide derivatives with α-mannose (α-Man) by radical polymerization and monitored their strength of interaction with concanavalin A (Con A) by surface plasmon resonance (SPR) detection...
January 18, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28106549/the-multimerization-state-of%C3%A2-the%C3%A2-amyloid-%C3%AE-42-amyloid-peptide-governs-its-interaction-network-with%C3%A2-the%C3%A2-extracellular-matrix
#6
Romain Salza, Claire Lethias, Sylvie Ricard-Blum
The goals of this work were i) to identify the interactions of amyloid-β (Aβ)42 under monomeric, oligomeric, and fibrillar forms with the extracellular matrix (ECM) and receptors, ii) to determine the influence of Aβ42 supramolecular organization on these interactions, and iii) to identify the molecular functions, biological processes, and pathways targeted by Aβ42 in the ECM. The ECM and cell surface partners of Aβ42 and its supramolecular forms were identified with protein and glycosaminoglycan (GAG) arrays (81 molecules in triplicate) probed by surface plasmon resonance imaging...
January 18, 2017: Journal of Alzheimer's Disease: JAD
https://www.readbyqxmd.com/read/28106341/photocontrolled-extraction-of-uric-acid-from-biological-samples-based-on-photoresponsive-surface-molecularly-imprinted-polymer-microspheres
#7
Cheng-Bin Gong, Zai-Yong Li, Lan-Tao Liu, Yu-Bu Wei, Xia Yang, Cheuk-Fai Chow, Qian Tang
We aim to develop novel photoresponsive surface molecularly imprinted polymer microspheres, a SiO2 -surface molecularly imprinted polymer, for the photocontrolled extraction of uric acid from biological samples. The SiO2 -surface molecularly imprinted polymer was prepared on silica microspheres by surface polymerization and characterized by using scanning electron microscopy, transmission electron microscopy, FTIR spectroscopy, thermogravimetric analysis, nitrogen adsorption-desorption analysis, and UV-visible spectroscopy...
January 20, 2017: Journal of Separation Science
https://www.readbyqxmd.com/read/28106294/balancing-between-aging-and-cancer-molecular-genetics-meets-traditional-chinese-medicine
#8
Jing Liu, Lei Peng, Wenhui Huang, Zhiming Li, Jun Pan, Lei Sang, Siqian Lu, Jihong Zhang, Wanyi Li, Ying Luo
The biological consequences of cellular senescence and immortalization in aging and cancer are in conflict. Organisms have developed common cellular signaling pathways and surveillance mechanisms to control the processing of aging against tumorigenesis. The imbalance of any signals involved in this process may result in either premature aging or tumorigenesis and reduce the life span of the organism. In contrast, the balance between aging and tumorigenesis at a higher level (homeostatic-balance) may benefit the organism with tumor-free longevity...
January 20, 2017: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/28106223/next-generation-of-network-medicine-interdisciplinary-signaling-approaches
#9
REVIEW
Tamas Korcsmaros, Maria Victoria Schneider, Giulio Superti-Furga
In the last decade, network approaches have transformed our understanding of biological systems. Network analyses and visualizations have allowed us to identify essential molecules and modules in biological systems, and improved our understanding of how changes in cellular processes can lead to complex diseases, such as cancer, infectious and neurodegenerative diseases. "Network medicine" involves unbiased large-scale network-based analyses of diverse data describing interactions between genes, diseases, phenotypes, drug targets, drug transport, drug side-effects, disease trajectories and more...
January 20, 2017: Integrative Biology: Quantitative Biosciences From Nano to Macro
https://www.readbyqxmd.com/read/28106194/connectivity-pattern-modifies-excited-state-relaxation-dynamics-of-fluorophore-photoswitch-molecular-dyads
#10
F Schweighöfer, J Moreno, S Bobone, S Chiantia, A Herrmann, S Hecht, J Wachtveitl
In order to modulate the emission of BODIPY fluorophores, they were connected to a diarylethene (DAE) photoswitch via phenylene-ethynylene linkers of different lengths and orientations. The latter allowed for modulation of the electronic coupling in the prepared four BODIPY-DAE dyads, which were compared also to appropriate BODIPY and DAE model compounds by steady state as well as time-resolved spectroscopies. In their open isomers, all dyads show comparable luminescence behavior indicative of an unperturbed BODIPY fluorophore...
January 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28106159/temporal-variations-in-presynaptic-release-probability-in-the-lateral-habenula
#11
Hoyong Park, Myunghyun Cheon, Sungmin Kim, ChiHye Chung
Rhythmicity plays an important role in a number of biological systems. The habenular complex is reported to contain an intrinsic molecular clock and to show rhythmic expression of circadian clock genes and proteins including per2/PER2. In this study, we observed that there is a temporal rhythmicity in the presynaptic efficacy of the lateral habenula (LHb) neurons. We collected a substantial number of recordings at different time points of the day during the light phase. The frequency and amplitude of spontaneous excitatory transmission were increased in the afternoon compared to recordings performed in the morning...
January 20, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28105936/pathways-of-aging-comparative-analysis-of-gene-signatures-in-replicative-senescence-and-stress-induced-premature-senescence
#12
Kamil C Kural, Neetu Tandon, Mikhail Skoblov, Olga V Kel-Margoulis, Ancha V Baranova
BACKGROUND: In culturing normal diploid cells, senescence may either happen naturally, in the form of replicative senescence, or it may be a consequence of external challenges such as oxidative stress. Here we present a comparative analysis aimed at reconstruction of molecular cascades specific for replicative (RS) and stressinduced senescence (SIPS) in human fibroblasts. RESULTS: An involvement of caspase-3/keratin-18 pathway and serine/threonine kinase Aurora A/ MDM2 pathway was shared between RS and SIPS...
December 28, 2016: BMC Genomics
https://www.readbyqxmd.com/read/28105924/molecular-determinants-of-the-adrenal-gland-functioning-related-to-stress-sensitive-hypertension-in-isiah-rats
#13
Larisa A Fedoseeva, Leonid O Klimov, Nikita I Ershov, Yury V Alexandrovich, Vadim M Efimov, Arcady L Markel, Olga E Redina
BACKGROUND: The adrenals are known as an important link in pathogenesis of arterial hypertensive disease. The study was directed to the adrenal transcriptome analysis in ISIAH rats with stress-sensitive arterial hypertension and predominant involvement in pathogenesis of the hypothalamic-pituitary-adrenal and sympathoadrenal systems. RESULTS: The RNA-Seq approach was used to perform the comparative adrenal transcriptome profiling in hypertensive ISIAH and normotensive WAG rats...
December 28, 2016: BMC Genomics
https://www.readbyqxmd.com/read/28105918/mirnacle-machine-learning-with-smote-and-random-forest-for-improving-selectivity-in-pre-mirna-ab-initio-prediction
#14
Yuri Bento Marques, Alcione de Paiva Oliveira, Ana Tereza Ribeiro Vasconcelos, Fabio Ribeiro Cerqueira
BACKGROUND: MicroRNAs (miRNAs) are key gene expression regulators in plants and animals. Therefore, miRNAs are involved in several biological processes, making the study of these molecules one of the most relevant topics of molecular biology nowadays. However, characterizing miRNAs in vivo is still a complex task. As a consequence, in silico methods have been developed to predict miRNA loci. A common ab initio strategy to find miRNAs in genomic data is to search for sequences that can fold into the typical hairpin structure of miRNA precursors (pre-miRNAs)...
December 15, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28105911/integrating-gene-set-analysis-and-nonlinear-predictive-modeling-of-disease-phenotypes-using-a-bayesian-multitask-formulation
#15
Mehmet Gönen
BACKGROUND: Identifying molecular signatures of disease phenotypes is studied using two mainstream approaches: (i) Predictive modeling methods such as linear classification and regression algorithms are used to find signatures predictive of phenotypes from genomic data, which may not be robust due to limited sample size or highly correlated nature of genomic data. (ii) Gene set analysis methods are used to find gene sets on which phenotypes are linearly dependent by bringing prior biological knowledge into the analysis, which may not capture more complex nonlinear dependencies...
December 13, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28105908/degreecox-a-network-based-regularization-method-for-survival-analysis
#16
André Veríssimo, Arlindo Limede Oliveira, Marie-France Sagot, Susana Vinga
BACKGROUND: Modeling survival oncological data has become a major challenge as the increase in the amount of molecular information nowadays available means that the number of features greatly exceeds the number of observations. One possible solution to cope with this dimensionality problem is the use of additional constraints in the cost function optimization. LASSO and other sparsity methods have thus already been successfully applied with such idea. Although this leads to more interpretable models, these methods still do not fully profit from the relations between the features, specially when these can be represented through graphs...
December 13, 2016: BMC Bioinformatics
https://www.readbyqxmd.com/read/28105615/-improvement-of-prognostic-and-predictive-network-of-colorectal-cancer-based-upon-the-8th-edition-of-ajcc-colorectal-cancer-staging-system
#17
Hongwei Yao, Hongwei Wu, Yinhua Liu
The 8th edition of AJCC cancer staging system will be launched all over the world in January 1, 2018. The major advances in the 8th edition are the introduction of non-anatomic prognostic and predictive factors supported by I(-II( grade evidence based on histopathology and molecular biology, and the improvement of prognostic assessment system based on these factors, including CEA level, cancer retraction score, circumference margin, lymphatic invasion, peripheral nerve invasion, microsatellite instability, KRAS/NRAS gene mutation and BRAF gene mutation...
January 25, 2017: Zhonghua Wei Chang Wai Ke za Zhi, Chinese Journal of Gastrointestinal Surgery
https://www.readbyqxmd.com/read/28105473/recent-applications-of-the-combination-of-mesoporous-silica-nanoparticles-with-nucleic-acids-development-of-bioresponsive-devices-carriers-and-sensors
#18
REVIEW
Rafael R Castillo, Alejandro Baeza, María Vallet-Regí
The discovery and control of the biological roles mediated by nucleic acids have turned them into a powerful tool for the development of advanced biotechnological materials. Such is the importance of these gene-keeping biomacromolecules that even nanomaterials have succumbed to the claimed benefits of DNA and RNA. Currently, there could be found in the literature a practically intractable number of examples reporting the use of combination of nanoparticles with nucleic acids, so boundaries are demanded. Following this premise, this review will only cover the most recent and powerful strategies developed to exploit the possibilities of nucleic acids as biotechnological materials when in combination with mesoporous silica nanoparticles...
January 20, 2017: Biomaterials Science
https://www.readbyqxmd.com/read/28105271/biological-evaluation-in-vitro-and-in-silico-of-azetidin-2-one-derivatives-as-potential-anticancer-agents
#19
Fabián E Olazaran, Gildardo Rivera, Alondra M Pérez-Vázquez, Cynthia M Morales-Reyes, Aldo Segura-Cabrera, Isaías Balderas-Rentería
Potential anticancer activity of 16 azetidin-2-one derivatives was evaluated showing that compound 6 [N-(p-methoxy-phenyl)-2-(p-methyl-phenyl)-3-phenoxy-azetidin-2-one] presented cytotoxic activity in SiHa cells and B16F10 cells. The caspase-3 assay in B16F10 cells displayed that azetidin-2-one derivatives induce apoptosis. Microarray and molecular analysis showed that compound 6 was involved on specific gene overexpression of cytoskeleton regulation and apoptosis due to the inhibition of some cell cycle genes...
January 12, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28105234/interaction-of-cyclophilin-a-with-a-novel-binding-protein-sr-25-and-characterization-of-their-expression-pattern-in-chinese-hepatocellular-carcinoma-patients
#20
Jian Chen, Ning Li, Peiwen Lian, Jiahui Wang, Peng Li, Zhaohua Gong, Lixin Jiang
Cyclophilin (Cyp) A has been reported to be overexpressed in the majority of cancer cells, including hepatocellular carcinoma (HCC). However, the biological functions of CypA in HCC are far from being understood. To determine the biological functions of CypA in HCC, the present study screened human fetal liver complementary DNA for proteins interacting with CypA using the yeast two-hybrid system. A nuclear protein, serine/arginine-rich (SR)-25, was isolated as a novel CypA-binding protein that is distinct from those previously described in the literature...
December 2016: Oncology Letters
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