Bora A.,West University of Timisoara |
Bora A.,Timisoara of Romanian Academy |
Avram S.,Timisoara of Romanian Academy |
Ciucanu I.,West University of Timisoara |
And 2 more authors.
Journal of Chemical Information and Modeling | Year: 2016
In this study we developed two-dimensional pharmacophore-based random forest models for the effective profiling of kinase inhibitors. One hundred seven prediction models were developed to address distinct kinases spanning over all kinase groups. Rigorous external validation demonstrates excellent virtual screening and classification potential of the predictors and, more importantly, the capacity to prioritize novel chemical scaffolds in large chemical libraries. The models built upon more diverse and more potent compounds tend to exert the highest predictive power. The analysis of ColBioS-FlavRC (Collection of Bioselective Flavonoids and Related Compounds) highlighted several potentially promiscuous derivatives with undesirable selectivity against kinases. The prediction models can be downloaded from www.chembioinf.ro. © 2016 American Chemical Society.
Yen M.-H.,University of Sheffield |
Chaiprapa J.,University of Sheffield |
Zeng X.,University of Sheffield |
Liu Y.,Zhejiang Sci-Tech University |
And 5 more authors.
Journal of the American Chemical Society | Year: 2016
We report a columnar superlattice formed by blends of dendron-like Li 3,4,5-Tris(n-Alkoxy)benzoates with n-Alkanes. Without the alkane, the wedge-shaped molecules form liquid crystal columns with 3 dendrons in a supramolecular disk. The same structure exists in the blend, but on heating one dendron is expelled from the disks in every third column and is replaced by the alkane. This superlattice of unequal columns is confirmed by complementary X-ray and neutron diffraction studies. Lateral thermal expansion of dendrons normally leads to the expulsion of excess molecules from the column, reducing the column diameter. However, in the already narrow columns of pure Li salt, expulsion of one of only three dendrons in a disk is not viable. The added alkane facilitates the expulsion, as it replaces the missing dendron. Replacing the alkane with a functional compound can potentially lead to active nanoarrays with relatively large periodicity by using only small molecules. © 2016 American Chemical Society.
Fagadar-Cosma E.,Timisoara of Romanian Academy |
Vlascici D.,Timisoara of Romanian Academy |
Vlascici D.,West University of Timisoara |
Fagadar-Cosma G.,Polytechnic University of Timisoara |
And 7 more authors.
Molecules | Year: 2014
The present report deals with the tailoring, preparation and characterization of novel nanomaterials sensitive to CO2 for use in detection of this gas during space habitation missions. A new nanostructured material based on mixed substituted asymmetrical A3B porphyrin: 5-(4-pyridyl)-10,15,20-tris(3,4-dimethoxyphenyl)-porphyrin (PyTDMeOPP) was synthesized and characterized by1H-NMR, FT-IR, UV-vis, fluorescence, MS, HPLC and AFM. Introducing one pyridyl substituent in the 5-meso-position of porphyrin macrocycle confers some degree of hydrophilicity, which may cause self-assembly properties and a better response to increased acidity. The influence of pH and nature of the solvent upon H and J aggregates of the porphyrin are discussed. Porphyrin aggregation at the air-THF interface gave a triangular type morphology, randomly distributed but uniformly oriented. When deposition was made by multiple drop-casting operations, a network of triangles of uniform size was created and a porous structure was obtained, being reorganized finally in rings. When the deposition was made from CHCl3, ring structures ranging in internal diameter from 300 nm to 1 μm, but with the same width of the corona circular of approx. 200 nm were obtained. This porphyrin-based material, capable of generating ring aggregates in both THF and CHCl3, has been proven to be sensitive to CO2 detection. The dependence between the intensity of porphyrin UV-vis absorption and the concentration of CO2 has a good correlation of 98.4%. © 2014 by the authors; licensee MDPI, Basel, Switzerland.
Colodrero R.M.P.,University of Malaga |
Cabeza A.,University of Malaga |
Olivera-Pastor P.,University of Malaga |
Choquesillo-Lazarte D.,Laboratorio Of Estudios Crystalograficos |
And 8 more authors.
Inorganic Chemistry | Year: 2011
A family of M-VP (M = Ni, Co, Cd, Mn, Zn, Fe, Cu, Pb; VP = vinylphosphonate) and M-PVP (M = Co, Cd; PVP = phenylvinylphosphonate) materials have been synthesized by hydrothermal methods and characterized by FT-IR, elemental analysis, and thermogravimetric analysis (TGA). Their structures were determined either by single crystal X-ray crystallography or from laboratory X-ray powder diffraction data. The crystal structure of some M-VP and M-PVP materials is two-dimensional (2D) layered, with the organic groups (vinyl or phenylvinyl) protruding into the interlamellar space. However, the Pb-VP and Cu-VP materials show dramatically different structural features. The porous, three-dimensional (3D) structure of Pb-VP contains the Pb center in a pentagonal pyramid. A Cu-VP variant of the common 2D layered structure shows a very peculiar structure. The structure of the material is 2D with the layers based upon three crystallographically distinct Cu atoms; an octahedrally coordinated Cu2+ atom, a square planar Cu2+ atom and a Cu+ atom. The latter has an unusual co-ordination environment as it is 3-coordinated to two oxygen atoms with the third bond across the double bond of the vinyl group. Metal-coordinated water loss was studied by TGA and thermodiffractometry. The rehydration of the anhydrous phases to give the initial phase takes place rapidly for Cd-PVP but it takes several days for Co-PVP. The M-VP materials exhibit variable dehydration-rehydration behavior, with most of them losing crystallinity during the process. © 2011 American Chemical Society.
Muntean S.G.,Timisoara of Romanian Academy |
Radulescu-Grad M.E.,Timisoara of Romanian Academy |
Sfarloaga P.,Romanian National Institute for Research and Development in Electrochemistry and Condensed Matter
RSC Advances | Year: 2014
The efficiency of styrene-divinylbenzene functionalized with trimethylamonium groups as sorbent for the direct dye removal from aqueous solutions was investigated. The influence of process variables such as initial concentration, temperature and pH was developed. The amount of adsorbed dye was maximized at higher initial dye concentrations, while the removal percentage decreased. The increase of the temperature induced a positive effect on the adsorption indicating that the process is endothermic. The maximum removal percentage was obtained in acidic medium. The adsorption kinetics followed the pseudo-second-order equation, with regards to the intra-particle diffusion rate. The experimental data was well correlated by the Sips adsorption model, and the maximum theoretical adsorption capacity was determined to be 83.75 mg dye g-1 copolymer. The new obtained specific sorbent (dye-attached to copolymer) was investigated in the removal of heavy metals ions (Cu, Zn). Very high adsorption rates were observed at the beginning of the adsorption process and the equilibrium was achieved in about 5 minutes. © 2014 the Partner Organisations.