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Molecular BioSystems

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https://www.readbyqxmd.com/read/28440827/molecular-dynamics-investigations-of-membrane-bound-cyp2c19-polymorphisms-reveal-distinct-mechanisms-for-peripheral-variants-by-long-range-effects-on-the-enzymatic-activity
#1
Ying-Lu Cui, Rong-Ling Wu
Increasing sophistication in methods used to account for human polymorphisms in susceptibility to drug metabolism has been one of the success stories in the prevention of adverse drug reactions. Genetic polymorphisms in drug-metabolizing enzymes can affect enzyme activity and cause differences in treatment response or drug toxicity. CYP2C19 is one of the most highly polymorphic CYP enzymes and acts on 10-15% of drugs in current clinical use. Despite the number of experimental analyses carried out for this system, the detailed structural basis for altered catalytic properties of polymorphic CYP2C19 variants remains unexplained at the atomic level...
April 25, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28429027/a-metabolomic-study-on-high-risk-stroke-patients-determines-low-levels-of-serum-lysine-metabolites-a-retrospective-cohort-study
#2
Yeseung Lee, Adnan Khan, Seri Hong, Sun Ha Jee, Youngja H Park
Identifying changes in serum metabolites during cerebral ischemia is an important approach for early diagnosis of thrombotic stroke. Herein, we highlight novel biomarkers for early diagnosis of patients at high risk of thrombotic stroke using high resolution metabolomics (HRM). In this retrospective cohort study, serum samples obtained from patients at risk of thrombotic stroke (n  =  62) and non-risk individuals (n  =  348) were tested using HRM, coupled with LC-MS/MS, to discriminate between metabolic profiles of control and stroke risk patients...
April 21, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28429008/anticancer-effects-of-novel-resveratrol-analogues-on-human-ovarian-cancer-cells
#3
Daniele Vergara, Stefania De Domenico, Andrea Tinelli, Eleonora Stanca, Loretta L Del Mercato, Anna M Giudetti, Pasquale Simeone, Nicola Guazzelli, Marco Lessi, Chiara Manzini, Angelo Santino, Fabio Bellina, Michele Maffia
Resveratrol, a naturally occurring phytoalexin, has long been known to play an important regulatory role in key functions in cell physiology. This multifunctional role of resveratrol is explained by its ability to interact with several targets of various cell pathways. In the recent past, synthetic chemical modifications have been made in an attempt to enhance the biological effects of resveratrol, including its anti-cancer properties. In this study, we investigated the molecular mechanisms of action of novel trans-restricted analogues of resveratrol in which the C-C double bond of the natural derivative has been replaced by diaryl-substituted imidazole analogues...
April 21, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28428989/generation-and-characterization-of-the-blood-transcriptome-of-macaca-thibetana-and-comparative-analysis-with-m-mulatta
#4
Peng Li, Lianming Du, Wujiao Li, Zhenxin Fan, Daiwen Zeng, Hui Chen, Liang Zhou, Yong Yi, Na Yang, Kefeng Dou, Bisong Yue, Jing Li
Transcriptome profiles provide a large transcript sequence data set for genomic study, particularly in organisms that have no accurate genome data published. The Tibetan macaque (Macaca thibetana) is commonly considered to be an endemic species to China and an important animal in biomedical research in the present day. In the present study, we report the de novo assembly and characterization of the blood transcriptome of the Tibetan macaque from three individuals, and we also sequenced the blood transcriptome of the rhesus macaque (Macaca mulatta) for comparison...
April 21, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28428987/microarray-profiling-and-co-expression-network-analysis-of-the-lncrnas-and-mrnas-associated-with-acute-leukemia-in-adults
#5
Hui Cheng, Chong Mei Huang, Yang Wang, Xiao Xia Hu, Xiao Qian Xu, Xian Min Song, Gu Sheng Tang, Li Chen, Jian Min Yang
Acute lymphoblastic leukemia (ALL) and acute myeloid leukemia (AML) are common types of acute leukemia in adults and cause low survival rate and poor outcome after 5 years despite high rates of complete remission (CR) with modern chemotherapeutic regimens. To understand the distinct mechanisms in leukemogenesis for ALL and AML and to identify markers for diagnosis and treatment, lncRNA and mRNA expression profiles of AML and ALL patients and healthy controls were generated using microarray analysis. For comparison, the differentially expressed mRNA functions were annotated using gene ontology (GO) and pathway analysis...
April 21, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28426042/antibodies-to-h2a-and-h2b-histones-from-the-sera-of-hiv-infected-patients-catalyze-site-specific-degradation-of-these-histones
#6
Svetlana V Baranova, Pavel S Dmitrienok, Nikita V Ivanisenko, Valentina N Buneva, Georgy A Nevinsky
Histones and their post-translational modifications have key roles in chromatin remodeling and gene transcription. Besides intranuclear functions, histones act as damage-associated molecules when they are released into the extracellular space. Administration of histones to animals leads to systemic inflammatory and toxic responses. Autoantibodies with enzymatic activities (abzymes) are distinctive features of some autoimmune and viral diseases. Electrophoretically homogeneous IgGs containing no canonical enzymes were isolated from the sera of HIV-infected patients by chromatography on several affinity sorbents including anti-histone Sepharose...
April 20, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28418441/an-integrated-anti-arrhythmic-target-network-of-a-chinese-medicine-compound-wenxin-keli-revealed-by-combined-machine-learning-and-molecular-pathway-analysis
#7
Taiyi Wang, Ming Lu, Qunqun Du, Xi Yao, Peng Zhang, Xiaonan Chen, Weiwei Xie, Zheng Li, Yuling Ma, Yan Zhu
Wenxin Keli (WK), a Chinese patent medicine, is known to be effective against cardiac arrhythmias and heart failure. Although a number of electrophysiological findings regarding its therapeutic effect have been reported, the active components and system-level characterizations of the component-target interactions of WK have yet to be elucidated. In the current study, we present the first report of a new protective effect of WK on suppressing anti-arrhythmic-agent-induced arrhythmias. In a model of isolated guinea pig hearts, rapid perfusion of quinidine altered the heart rate and prolonged the Q-T interval...
April 18, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28418440/an-all-atom-molecular-dynamics-study-of-the-anti-interferon-signaling-of-ebola-virus-interaction-mechanisms-of-ebov-vp24-binding-to-karyopherin-alpha5
#8
Jing-Na Ding, Yan-Jun Zhang, Hui Zhong, Cheng-Cheng Ao, Jing Li, Ju-Guang Han
Ebola virus (EBOV) is highly lethal due to virally encoded immune antagonists, and the combination of EBOV VP24 with karyopherin alpha (KPNA) will trigger anti-interferon (IFN) signaling. The crystal structure of VP24-KPNA5 has been proposed in recent studies, but the precise binding mechanisms are still unclear. In order to explore the VP24-KPNA5 protein binding micro-mechanisms, Molecular Dynamic (MD) simulations and Molecular Mechanics Generalized Born Surface Area (MM-GB/SA) energy calculation are performed...
April 18, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28418051/a-structural-bioinformatics-investigation-on-protein-dna-complexes-delineates-their-modes-of-interaction
#9
Simone Gardini, Simone Furini, Annalisa Santucci, Neri Niccolai
The lifetimes of protein-DNA adducts are strictly related to the various protein functions. This feature must be encoded by the amino acids located at the protein-DNA interface. The large number of structurally characterized protein-DNA complexes now available from the Protein Data Bank (PDB) allows extensive structural bioinformatics investigations on protein-DNA interfaces. The modes of protein binding to DNA have been explored by dividing 629 non-redundant PDB files of protein-DNA complexes into separate classes for structural proteins, transcription factors and DNA-related enzymes...
April 18, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28405661/small-molecule-induced-poly-a-single-strand-to-self-structure-conformational-switching-evidence-for-the-prominent-role-of-h-bonding-interactions
#10
Sabyasachi Chatterjee, Gopinatha Suresh Kumar
All messenger RNAs (mRNAs) have a polyadenylic acid tail that is added during post transcriptional RNA processing. Investigation of the structure-function and interactions of polyadenylic acid is an important area to target for cancer and related diseases. Jatrorrhizine and coptisine are two important isoquinoline alkaloids that are structurally very similar, differing only in the substituents on the isoquinoline chromophore. Here we demonstrate that these alkaloids differentially induce a self-structure in single stranded poly(A) using absorbance, thermal melting and differential scanning calorimetry experiments...
April 13, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28401970/integrating-multiple-omics-data-for-the-discovery-of-potential-beclin-1-interactions-in-breast-cancer
#11
Yi Chen, Xuan Wang, Guan Wang, Zhaozhi Li, Jinjin Wang, Lingyu Huang, Ziyi Qin, Xiang Yuan, Zhong Cheng, Shu Zhang, Yiqiong Yin, Jun He
Breast cancer has been reported as one of the most frequently diagnosed malignant diseases and the leading cause of cancer death in women all around the world. Furthermore, this complicated cancer is divided into multiple subtypes which present different clinical symptoms and need correspondingly directed therapy. We took BECN1, a core gene in autophagy performing a tumor inhibitory effect, as a starting point. The study in this paper aims to identify genes related to breast cancer and its multiple subtypes by integrating multiple omics data using the least absolute shrinkage and selection operator (LASSO), which is a statistical method that can integrate more than two types of omics data...
April 12, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28396891/predicting-protein-lysine-phosphoglycerylation-sites-by-hybridizing-many-sequence-based-features
#12
Qing-Yun Chen, Jijun Tang, Pu-Feng Du
Post-translational modification (PTM) is essential for many biological processes. Covalent and generally enzymatic modification of proteins can impact the activity of proteins. Modified proteins would have more complex structures and functions. Knowing whether a specific residue is modified or not is significant to unravel the function and structure of this protein. As experimental approaches to discover protein PTM sites are always costly and time consuming, computational prediction methods are desirable alternative methods...
April 11, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28393157/structural-modeling-of-the-ahr-arnt-complex-in-the-bhlh-pasa-pasb-region-elucidates-the-key-determinants-of-dimerization
#13
Dario Corrada, Michael S Denison, Laura Bonati
Elucidation of the dimerization process of the aryl hydrocarbon receptor (AhR) with the AhR nuclear translocator (ARNT) is crucial for understanding the mechanisms underlying the functional activity of AhR, including mediation of the toxicity of environmental contaminants. In this work, for the first time a structural model of the AhR:ARNT dimer encompassing the entire bHLH-PASA-PASB domain region is proposed. It is developed by using a template-based modeling approach, relying on the recently available crystallographic structures of two dimers of homologous systems in the bHLH-PAS family of proteins: the CLOCK:BMAL1 and the HIF2α:ARNT heterodimers...
April 10, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28383583/new-insights-into-polyene-macrolide-biosynthesis-in-couchioplanes-caeruleus
#14
J Sheehan, C D Murphy, P Caffrey
Couchioplanes caeruleus DSM43634 synthesises 67-121C, an aromatic heptaene macrolide that contains a mannosyl-mycosaminyl disaccharide. An improved draft genome sequence was used to obtain the biosynthetic gene cluster for this antifungal. Bioinformatic analysis of the polyketide synthase indicated that extension modules 7 and 8 contain A-type ketoreductase and dehydratase domains. These modules are therefore predicted to form cis double bonds. The deduced stereostructure of the 67-121C macrolactone is identical to that experimentally determined for the partricin subgroup of aromatic heptaenes...
April 6, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28379242/aggregation-behavior-of-novel-heptamethine-cyanine-dyes-upon-their-binding-to-native-and-fibrillar-lysozyme
#15
Kateryna Vus, Ulyana Tarabara, Atanas Kurutos, Olga Ryzhova, Galyna Gorbenko, Valeriya Trusova, Nikolai Gadjev, Todor Deligeorgiev
Two newly synthesized symmetrical heptamethine cyanine dyes, AK7-5 and AK7-6, absorbing in the region of low autofluorescence of biological samples, have been tested for their ability to detect proteins aggregated into amyloid fibrils. In aqueous solution these probes possess three absorption bands corresponding to the monomer, dimer and H-aggregate species. The association of the dye with fibrillar lysozyme was followed by the enhancement of the monomer band and the reduction of the H-band. The absorption spectra measured at various fibril concentrations were analyzed in terms of the model allowing for the shift of equilibria between various dye species due to the binding of monomers and dimers of AK7-5 and AK7-6 to amyloid fibrils...
April 5, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28367572/a-systematic-reconstruction-and-constraint-based-analysis-of-leishmania-donovani-metabolic-network-identification-of-potential-antileishmanial-drug-targets
#16
Mahesh Sharma, Naeem Shaikh, Shailendra Yadav, Sushma Singh, Prabha Garg
Visceral leishmaniasis, a lethal parasitic disease, is caused by the protozoan parasite Leishmania donovani. The absence of an effective vaccine, drug toxicity and parasite resistance necessitates the identification of novel drug targets. Reconstruction of genome-scale metabolic models and their simulation has been established as an important tool for systems-level understanding of a microorganism's metabolism. In this work, amalgamating the tools and techniques of computational systems biology with rigorous manual curation, a constraint-based metabolic model for Leishmania donovani BPK282A1 has been developed...
April 3, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28367561/cancerous-perturbations-within-the-erk-pi3k-akt-and-wnt-%C3%AE-catenin-signaling-network-constitutively-activate-inter-pathway-positive-feedback-loops
#17
Rahul Rao Padala, Rishabh Karnawat, Satish Bharathwaj Viswanathan, Abhishek Vijay Thakkar, Asim Bikas Das
Perturbations in molecular signaling pathways are a result of genetic or epigenetic alterations, which may lead to malignant transformation of cells. Despite cellular robustness, specific genetic or epigenetic changes of any gene can trigger a cascade of failures, which result in the malfunctioning of cell signaling pathways and lead to cancer phenotypes. The extent of cellular robustness has a link with the architecture of the network such as feedback and feedforward loops. Perturbation in components within feedback loops causes a transition from a regulated to a persistently activated state and results in uncontrolled cell growth...
April 3, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28358152/inhibition-of-the-mura-enzyme-in-fusobacterium-nucleatum-by-potential-inhibitors-identified-through-computational-and-in-vitro-approaches
#18
Amit Kumar, Rajagopalan Saranathan, K Prashanth, Basant K Tiwary, Ramadas Krishna
Fusobacterium nucleatum plays a key role in several diseases such as periodontitis, gingivitis, appendicitis, and inflammatory bowel disease (IBD). The development of antibiotic resistance by this bacterium demands novel therapeutic intervention. Our recent study has reported UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) as one of the potential target proteins in F. nucleatum. In this study, we proposed two novel MurA inhibitors through in silico screening and evaluated their mode of inhibition by in vitro experiments...
March 30, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28357434/quantitative-proteomic-characterization-of-redox-dependent-post-translational-modifications-on-protein-cysteines
#19
REVIEW
Jicheng Duan, Matthew J Gaffrey, Wei-Jun Qian
Protein thiols play a crucial role in redox signaling, in the regulation of enzymatic activity and protein function, and in maintaining redox homeostasis in living systems. The unique chemical reactivity of the thiol group makes protein cysteines susceptible to reactions with reactive oxygen and nitrogen species that form various reversible and irreversible post-translational modifications (PTMs). The reversible PTMs in particular are major components of redox signaling and are involved in the regulation of various cellular processes under physiological and pathological conditions...
March 30, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28352859/how-rnase-hi-escherichia-coli-promoted-site-selective-hydrolysis-works-on-rna-in-duplex-with-carba-lna-and-lna-substituted-antisense-strands-in-an-antisense-strategy-context
#20
Oleksandr Plashkevych, Qing Li, Jyoti Chattopadhyaya
A detailed kinetic study of 36 single modified AON-RNA heteroduplexes shows that substitution of a single native nucleotide in the antisense strand (AON) by locked nucleic acid (LNA) or by diastereomerically pure carba-LNA results in site-dependent modulation of RNase H promoted cleavage of complementary mRNA strands by 2 to 5 fold at 5'-GpN-3' cleavage sites, giving up to 70% of the RNA cleavage products. The experiments have been performed using RNase HI of Escherichia coli. The 2nd best cleavage site, being the 5'-ApN-3' sites, cleaves up to 23%, depending upon the substitution site in 36 isosequential complementary AONs...
March 29, 2017: Molecular BioSystems
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