Molecular dynamics simulations elucidate conformational selection and induced fit mechanisms in the binding of PD-1 and PD-L1.

abstract：:Polycystic ovary syndrome (PCOS) is one of the most commonly occurring metabolic and endocrinological disorders affecting women of reproductive age. Metabolomics is an emerging field that holds promise in understanding disease pathophysiology. Recently, a few metabolomics based studies have been attempted in PCOS pati...

journal_title：Molecular bioSystems

authors： RoyChoudhury S,Mishra BP,Khan T,Chattopadhayay R,Lodh I,Datta Ray C,Bose G,Sarkar HS,Srivastava S,Joshi MV,Chakravarty B,Chaudhury K

更新日期：2016-10-18 00:00:00

abstract：:We recently reported a chemical genetic method for generating bivalent inhibitors of protein kinases. This method relies on the use of the DNA repair enzyme O(6)-alkylguanine-DNA alkyltransferase (AGT) to display an ATP-competitive inhibitor and a ligand that targets a secondary binding domain. With this method potent...

journal_title：Molecular bioSystems

authors： Hill ZB,Perera BG,Maly DJ

更新日期：2011-02-01 00:00:00

abstract：:DNA-binding proteins play a pivotal role in various biological activities. Identification of DNA-binding residues (DBRs) is of great importance for understanding the mechanism of gene regulations and chromatin remodeling. Most traditional computational methods usually construct their predictors on static non-redundant...

journal_title：Molecular bioSystems

authors： Chai H,Zhang J,Yang G,Ma Z

更新日期：2016-11-15 00:00:00

abstract：:A novel class of pH-sensitive PEG lipids bearing acid-cleavable acetal linkages and short PEG chains have been synthesised and used in ternary vector formulations. The cleavage pH was influenced by structural components including the terminal PEG moiety and spacer length. ...

journal_title：Molecular bioSystems

authors： Wong JB,Grosse S,Tabor AB,Hart SL,Hailes HC

更新日期：2008-06-01 00:00:00

abstract：:Molecular docking methods were applied to simulate the coupling of a set of nineteen acyl homoserine lactone analogs into the binding site of the transcriptional receptor LasR. The best pose of each ligand was explored and a qualitative analysis of the possible interactions present in the complex was performed. From t...

journal_title：Molecular bioSystems

authors： Ahumedo M,Drosos JC,Vivas-Reyes R

更新日期：2014-05-01 00:00:00

abstract：:The mono-site mutations of the absolutely conserved residues, (464)LGR(466), in the α-helix 5 (h5) of HPV16 L1 completely disrupted the pentamer formation. The implication of this finding is the potential usage of a h5-like peptide as the reagent to interfere with the pentamer formation and stability as an anti-HPV re...

journal_title：Molecular bioSystems

authors： Jin S,Pan D,Zha X,Yu X,Wu Y,Liu Y,Yin F,Chen XS

更新日期：2014-04-01 00:00:00

abstract：:The transforming growth factor beta (TGF-β) signaling pathway plays myriad roles in development and disease. TGF-β isoforms initiate signaling by organizing their cell surface receptors TβRI and TβRII. Exploration and exploitation of the versatility of TGF-β signaling requires an enhanced understanding of structure-fu...

journal_title：Molecular bioSystems

authors： Li L,Orner BP,Huang T,Hinck AP,Kiessling LL

更新日期：2010-12-01 00:00:00

abstract：:Unstable angina (UA) is one of the most dangerous types of coronary heart disease and has high mortality and morbidity rates worldwide. However, the diagnostic accuracy for UA is unsatisfactory in clinical practice. In this study, we investigated the application of plasma metabolomics in discovering potential biomarke...

journal_title：Molecular bioSystems

authors： Sun M,Gao X,Zhang D,Ke C,Hou Y,Fan L,Zhang R,Liu H,Li K,Yu B

更新日期：2013-12-01 00:00:00

abstract：:A new transfection reagent based on nucleoside phosphocholine amphiphile leading to high transfection efficacy and low cytotoxicity is described. TEM, ethidium bromide displacement assays, agarose gel electrophoresis and SAXS studies support the formation of lipoplexes for the transfection of CHO cells. ...

journal_title：Molecular bioSystems

authors： Moreau L,Barthélémy P,Li Y,Luo D,Prata CA,Grinstaff MW

更新日期：2005-09-01 00:00:00

abstract：:Plant stress hormones, such as jasmonates (JAs) and ethylene (ET) are essential in plant defence against stress conditions. JAs are used in cosmetics and food flavouring, and the recently demonstrated anti-cancer activity of JAs highlights their potential in health protection. It reinforces the need for a better under...

journal_title：Molecular bioSystems

authors： Schweighofer A,Meskiene I

更新日期：2008-08-01 00:00:00

abstract：:Predicting protein subcellular localization is a challenging problem, particularly when query proteins have multi-label features meaning that they may simultaneously exist at, or move between, two or more different subcellular location sites. Most of the existing methods can only be used to deal with the single-label ...

journal_title：Molecular bioSystems

authors： Lin WZ,Fang JA,Xiao X,Chou KC

更新日期：2013-04-05 00:00:00

abstract：:The small molecule 4-hydroxy-3-methoxybenzaldehyde (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazone (Exo2) stimulates morphological changes at the mammalian Golgi and trans-Golgi network that are virtually indistinguishable from those induced by brefeldin A. Both brefeldin A and Exo2 protect cells from...

journal_title：Molecular bioSystems

authors： Guetzoyan LJ,Spooner RA,Boal F,Stephens DJ,Lord JM,Roberts LM,Clarkson GJ

更新日期：2010-10-01 00:00:00

abstract：:Candida glabrata has been recognized as an efficient industrial microorganism for the production of pyruvate, the most widely used α-oxocarboxylic acid in the areas of agrochemicals, drugs, and chemicals. To gain a comprehensive understanding of its physiology and cellular metabolism, the genome-scale metabolic model ...

journal_title：Molecular bioSystems

authors： Xu N,Liu L,Zou W,Liu J,Hua Q,Chen J

更新日期：2013-02-02 00:00:00

abstract：:Small molecule modulators are critical for dissecting and understanding signaling pathways at the molecular level. Interleukin 6 (IL-6) is a cytokine that signals via the JAK-STAT pathway and is implicated in cancer and inflammation. To identify modulators of this pathway, we screened a chemical collection against an ...

journal_title：Molecular bioSystems

authors： Johnson RL,Huang R,Jadhav A,Southall N,Wichterman J,MacArthur R,Xia M,Bi K,Printen J,Austin CP,Inglese J

更新日期：2009-09-01 00:00:00

abstract：:Tankyrases (TNKS), key transmitters in the Wnt signaling pathway which is very conservative in evolution, are vital targets as they are overexpressed widely in many cancers. In this work, 5 inhibitors with novel structures have been discovered and validated using the ligand-based (pharmacophore) virtual screening, doc...

journal_title：Molecular bioSystems

authors： Pu Y,Zhang S,Chang Z,Zhang Y,Wang D,Zhang L,Li Y,Zuo Z

更新日期：2017-01-31 00:00:00

abstract：:The molecular segmentation clock is a complex regulatory network that governs the periodic somite segmentation in vertebrate embryos. Underlying the rhythm of the segmentation clock is a single-cell level pace-making circuit, where inevitable molecular noise and time delay impose normal operating constraints to the pa...

journal_title：Molecular bioSystems

authors： Song H,Yuan Z,Zhou T

更新日期：2013-06-01 00:00:00

abstract：:To identify an agent with specific activity against human lens epithelial cells (HLECs), we confirmed the presence of glucocorticoid receptors (GRs) and GR-α genes and evaluated whether GRs have a relationship with the apoptotic process in cultured HLECs. We also determined whether the inhibitor RU486 could rescue the...

journal_title：Molecular bioSystems

authors： Wang L,Zhao W,Leng F,Ge J,Bu Z,Zhang Y,Liu P

更新日期：2011-06-01 00:00:00

abstract：:The advent of large scale sequencing methods has enabled analyses of the protein-coding parts of cancer genomes to find the mutated genes that cause common human cancers. Unbiased mutation analyses of human tumors originating in the breast, colon, brain, and pancreas have revealed genomic landscapes composed of a few ...

journal_title：Molecular bioSystems

authors： Ali MA,Sjöblom T

更新日期：2009-09-01 00:00:00

abstract：:When photoirradiated, an unnatural sialic acid analog can covalently capture the complex formed by ganglioside GM1 and cholera toxin subunit B. ...

journal_title：Molecular bioSystems

authors： Bond MR,Whitman CM,Kohler JJ

更新日期：2010-10-01 00:00:00

abstract：:The size and complexity of cellular systems make building predictive models an extremely difficult task. In principle dynamical time-course data can be used to elucidate the structure of the underlying molecular mechanisms, but a central and recurring problem is that many and very different models can be fitted to exp...

journal_title：Molecular bioSystems

authors： Erguler K,Stumpf MP

更新日期：2011-05-01 00:00:00

abstract：:In the present study, we focused on the expression and biological functions of TMEM45B in pancreatic cancer tissues and cell lines. Real-time PCR and Western blotting were used to examine the expression levels of TMEM45B in pancreatic cancer tissues and cell lines. The functions of TMEM45B were evaluated using CCK-8, ...

journal_title：Molecular bioSystems

authors： Zhao LC,Shen BY,Deng XX,Chen H,Zhu ZG,Peng CH

更新日期：2016-05-24 00:00:00

abstract：:Proteomics is the study of proteins and their interactions within complex biological systems. While this field is often associated with mass spectrometry, it is more useful to consider proteomics in the context of an objective: to identify and understand the molecular basis of health and disease at the protein level i...

journal_title：Molecular bioSystems

authors： Bark SJ,Hook V

更新日期：2007-01-01 00:00:00

abstract：:Renal cell carcinoma (RCC), the most common neoplasm affecting the adult kidney, is characterised by heterogeneity of histological subtypes, drug resistance, and absence of molecular markers. Two-dimensional difference gel electrophoresis (2-D DIGE) technology in combination with mass spectrometry (MS) was applied to ...

journal_title：Molecular bioSystems

authors： Raimondo F,Salemi C,Chinello C,Fumagalli D,Morosi L,Rocco F,Ferrero S,Perego R,Bianchi C,Sarto C,Pitto M,Brambilla P,Magni F

更新日期：2012-04-01 00:00:00

abstract：:Understanding the molecular mechanism that underlies the differentiation of neural stem cells (NSCs) is vital to develop regenerative medicines for neurological disorders. In our previous work, Rho-GDI-γ was found to be able to prompt neuronal differentiation when it was down regulated. However, it is unclear how Rho-...

journal_title：Molecular bioSystems

authors： Wang J,Hu F,Cheng H,Zhao XM,Wen T

更新日期：2012-11-01 00:00:00

abstract：:Cell culture metabolomics has demonstrated significant advantages in cancer research. However, its applications have been impeded by some influencing factors such as culture media, which could significantly affect cellular metabolic profiles and lead to inaccuracy and unreliability of comparative metabolomic analysis ...

journal_title：Molecular bioSystems

authors： Huang Z,Shao W,Gu J,Hu X,Shi Y,Xu W,Huang C,Lin D

更新日期：2015-07-01 00:00:00

abstract：:Type 2 diabetes mellitus (T2DM) is increased worldwide in parallel with the obesity epidemic. Potentilla discolor is one of the most important crude materials in Traditional Chinese medicine (TCM) for therapy of hyperglycemia and hyperlipidemia. In this work, a plasma metabonomic approach based on the combination of U...

journal_title：Molecular bioSystems

authors： Li Y,Li JJ,Wen XD,Pan R,He YS,Yang J

更新日期：2014-11-01 00:00:00

abstract：:Histone deacetylases (HDACs) contribute to regulation of gene expression by mediating higher-order chromatin structures. They assemble into large multiprotein complexes that regulate activity and specificity. We report the development of small molecule probes with class IIa and pan-HDAC activity that contain photoreac...

journal_title：Molecular bioSystems

authors： Albrow VE,Grimley RL,Clulow J,Rose CR,Sun J,Warmus JS,Tate EW,Jones LH,Storer RI

更新日期：2016-05-24 00:00:00

abstract：:A genome-wide screen of a yeast non-essential gene-deletion library was used to identify sick phenotypes due to oxygen deprivation. The screen provided a manageable list of 384 potentially novel as well as known oxygen responding (anoxia-survival) genes. The gene-deletion mutants were further assayed for sensitivity t...

journal_title：Molecular bioSystems

authors： Samanfar B,Omidi K,Hooshyar M,Laliberte B,Alamgir M,Seal AJ,Ahmed-Muhsin E,Viteri DF,Said K,Chalabian F,Golshani A,Wainer G,Burnside D,Shostak K,Bugno M,Willmore WG,Smith ML,Golshani A

更新日期：2013-06-01 00:00:00

abstract：:Disordered regions within proteins have increasingly been associated with various cellular functions. Identifying the specific roles played by disorder in these functions has proved difficult. However, the development of reliable prediction algorithms has expanded the study of disorder from a few anecdotal examples to...

journal_title：Molecular bioSystems

authors： Bellay J,Michaut M,Kim T,Han S,Colak R,Myers CL,Kim PM

更新日期：2012-01-01 00:00:00

abstract：:Mimicking receptor flexibility during receptor-ligand binding is a challenging task in computational drug design since it is associated with a large increase in the conformational search space. In the present study, we have devised an in silico design strategy incorporating receptor flexibility in virtual screening to...

journal_title：Molecular bioSystems

authors： Chakraborty S,Ramachandran B,Basu S

更新日期：2014-10-01 00:00:00