A new all-atom first-principles force field (FF) is constructed for the bimetallic, four-bladed zinc paddlewheel (ZPW) motif. Zinc-ligand interactions are described via Morse functions and the angular geometry at the metal centers is modeled with a pure ligand-ligand repulsion term. The ZPW-FF is principally based on 15 DFT-optimized model systems of general formula ZnPR.nL, where ZnP is the ba...

metabolomics studies provide useful information about health and disease status. metabolite based investigations on various cancers is a powerful approach to diagnosis, prognosis and therapy of cancer diseases. recently by using advanced analytical techniques such as nmr and ms and its hyphenation methods, global metabolic profiling of diseases has been possible. it is predictable that internat...

OBJECTIVE To evaluate the utility of zinc transporter-8 (ZnT8) in the improvement of type 1 diabetes mellitus (T1DM) diagnosis and prediction, and to explore whether ZnT8 is a potential therapeutic target in T1DM. DATA SOURCES A search was conducted within the medical database PubMed for relevant articles published from 2001 to 2015. The search terms are as follows: "ZnT8," "type 1 diabetes,"...

Objective To determine the costs and effectiveness of selected child health interventions—namely, case management of pneumonia, oral rehydration therapy, supplementation or fortification of staple foods with vitamin A or zinc, provision of supplementary food with counselling on nutrition, and immunisation against measles. Design Cost effectiveness analysis. Data sources Efficacy data came from ...

Individual zinc finger (ZF) domains that recognize DNA triplets with high specificity and affinity can be used to create designer transcription factors and nucleases that are specific for nearly any site in the genome. These domains can be treated as modular units and assembled to create a polydactyl protein that recognizes extended DNA sequences. Deter-mination of valid target sites and the su...

Glycogen synthase kinase 3b (GSK-3b) is a serine/threonine protein kinase participating in a number of cellular pathways (e. g., insulin and Wnt pathways). Inhibitors of this kinase show antidiabetic properties, may be used for the treatment of Alzheimer’s disease and neuroinflammation, have memory-stabilizing effect. The unique combination of various effects in the same target makes the kinase...

Sterol 14α-demethylases from Cytochrome P450 family (CYP51s) are essential enzymes in sterol biosynthesis and well-known as the target of antifungal drugs. The 3D structure of CYP51A from Penicillium italicum (PiCYP51A) was constructed through homology modeling based on the crystal structure of human CYP51A (PDB: 3LD6). Molecular dynamics (MD) simulation was operated to relax the initial model ...

MMsINC (http://mms.dsfarm.unipd.it/MMsINC/search) is a database of non-redundant, richly annotated and biomedically relevant chemical structures. A primary goal of MMsINC is to guarantee the highest quality and the uniqueness of each entry. MMsINC then adds value to these entries by including the analysis of crucial chemical properties, such as ionization and tautomerization processes, and the ...

Matrix metalloproteinases (MMPs) are a family of zinc-dependent proteinases involved in the regulation of the extracellular signaling and structural matrix environment of cells and tissues. MMPs are considered as promising targets for the treatment of many diseases. Therefore, creation of database on the inhibitors of MMP would definitely accelerate the research activities in this area due to i...