Georgia Melagraki

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Molecular docking, classification techniques, and 3D-QSAR CoMSIA were combined in a multistep framework with the ultimate goal of identifying potent pyrimidine-urea inhibitors of TNF-α production. Using the crystal structure of p38α, all the compounds were docked into the enzyme active site. The docking pose of each compound was subsequently used in a(More)
A novel approach to the prediction of the glass transition temperature (T g) for high molecular polymers is presented. A new quantitative structure–property relationship (QSPR) model is obtained using Radial Basis Function (RBF) neural networks and a set of four-parameter descriptors, P MV ðterÞ ðR ter Þ, L F , DX SB and P PEI. The produced QSPR model (R 2(More)
OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting. It is relevant to satisfying the chemical safety assessment requirements of the REACH legislation as it supports access to experimental data, (Quantitative) Structure-Activity Relationship(More)
A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is(More)
This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), classification and virtual screening techniques. First, a linear QSAR model was developed using Multiple Linear Regression (MLR) Analysis,(More)
In the last few decades, nanotechnology has been deeply established into human's everyday life with a great number of applications in cosmetics, textiles, electronics, optics, medicine, and many more. Although nanotechnology applications are rapidly increasing, the toxicity of some nanomaterials to living organisms and the environment still remains unknown(More)
A neural network methodology based on the radial basis function (RBF) architecture is introduced in order to establish quantitative structure-toxicity relationship models for the prediction of toxicity. The dataset used consists of 221 phenols and their corresponding toxicity values to Tetrahymena pyriformis. Physicochemical parameters and molecular(More)
A novel short-step methodology for the synthesis in good yields of functionalized coumarins has been developed starting from an activated precursor, the N-hydroxysuccinimide ester of O-acetylsalicylic acid. The procedure is based on a tandem C-acylation-cyclization process under mild reaction conditions. The structure of 3-methoxycarbonyl-4-hydroxy coumarin(More)
Environmental durability, ageing and corrosion tests are applied before a product comes to the market to ensure that the product's life time behaviour is well established. Current tests demand a long period of weeks-months before safe results can be concluded based on the procedures described and implemented so far. The need for a reduction in time required(More)
(1)H NMR Saturation Transfer Difference (STD) experiments were applied to study the binding of aspirin and of an anti-inflammatory complex of Cu(I), namely [Cu(tpp)(pmt)](2) [pmt = 2-mercaptopyrimidine), synthesized in an attempt to develop novel metallotherapeutic molecules. While aspirin showed only very weak binding, the complex [Cu(tpp)(pmt)](2) clearly(More)