nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. interaction between methanol molecules and carbonnanotube is investigated usin...

We compared experimental and calculated logP values using a data set of 235 pesticides and experimental values from four different sources: The Pesticide Manual, Hansch Manual, ANPA and KowWin databases. LogP were calculated with four softwares: HyperChem, Pallas, KowWin and TOPKAT. Crossed comparison of the experimental and calculated values proved useful, especially for pesticides. These are ...

Evaluation of relationships between molecular modeling structural parameters and high-performance liquid chromatography (HPLC) retention data of 11 cardiovascular system drugs by principal component analysis (PCA) in relation to their pharmacological activity was performed. The six retention data parameters were determined on three different HPLC columns (Nucleosil C18 AB with octadecylsilica s...

Quantitative structure activity relationship (QSAR) models can be used to predict the activity of new drug candidates in early stages of drug discovery. In the present study, the information of the ninety two 2,5-diaminobenzophenone-containing farnesyltranaferase inhibitors (FTIs) were taken from the literature. Subsequently, the structures of the molecules were optimized using Hyperchem softwa...

BACKGROUND Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical model for ligand/metal ion ratio of an octahedral (Oh) network of cobalt vinylphosphonate (Co(vP)·H2O). RESULTS A recurrent relationship of the ratio b...

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive. Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the next generation of such nano sensors .The Keto-Enol tautomerization is one of the most common investigated subjects of isomerism in this regards, sensors are devices that are able to detect and change t...

Toxicity evaluation is an extremely important process during drug development. It is usually initiated by experiments on animals, which is time-consuming and costly. To speed up such a process, a quantitative structure-activity relationship (QSAR) study was performed to develop a computational model for correlating the structures of 581 aromatic compounds with their aquatic toxicity to tetrahym...

In recent years, the Fourier transformed infrared spectroscopy is often applied in studies of biological materials on cellular level. Undoubted advantage of this method is high sensitivity. In presented research the FTIR microspectroscopy was used to analyse the DNA damage in single PC-3 cells (prostate cancer cell line derived from bone metastases) irradiated by counted number of protons. Focu...

Organic salts of diclofenac were predicted by using computed molecular descriptors and multivariate partial least squares (PLS). The molecular descriptors including binding energy and surface area of salts were calculated by the use of Hyperchem and ChemPlus QSAR programs for Windows. Other physicochemical properties such as hydrogen acceptor for oxygen atoms, hydrogen acceptor for nitrogen ato...

BACKGROUND Familial Mediterranean fever (FMF) is a recessively inherited disease with a variety of clinical presentations. The disease is associated with mutations in the FMF gene (MEFV), which encodes for the pyrin protein. The role of the E148Q pyrin mutation in the FMF phenotype remains inconclusive, and some authors even view it as a disease-insignificant polymorphism. The calculated change...