QSAR MODELING OF ANTIBACTERIAL ACTIVITY OF SOME BENZIMIDAZOLE DERIVATIVES

A quantitative structure-activity relationship (QSAR) study has been carried out for a training set of 12 benzimidazole derivatives to correlate and predict the antibacterial activity of studied compounds against Gram-negative bacteria Pseudomonas aeruginosa. Multiple linear regression was used to select the descriptors and to generate the best prediction model that relates the structural features to inhibitory activity. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based on the following descriptors: parameter of lipophilicity (logP) and hydration energy (HE). Good agreement between experimental and predicted inhibitory values, obtained in the validation procedure, indicated the good quality of the generated QSAR model

Quantitative structure-activity relationship of some 1-benzylbenzimidazole derivatives as antifungal agents

In the present study, the antifungal activity of some 1-benzylbenzimidazole derivatives against yeast Saccharomyces cerevisiae was investigated. The tested benzimidazoles displayed in vitro antifungal activity and minimum inhibitory concentration (MIC) was determined for all the compounds. Quantitative structure-activity relationship (QSAR) has been used to study the relationships between the antifungal activity and lipophilicity parameter, logP, calculated by using CS Chem-Office Software version 7.0. The results are discussed on the basis of statistical data. The best QSAR model for prediction of antifungal activity of the investigated series of benzimidazoles was developed. High agreement between experimental and predicted inhibitory values was obtained. The results of this study indicate that the lipophilicity parameter has a significant effect on antifungal activity of this class of compounds, which simplify design of new biologically active molecules

Synthesis, physico-chemical characterization and biological activity of 2-aminobenzimidazole complexes with different metal ions

Complexes of 2-aminobenzimidazole (L) with nitrates of cobalt(II) nickel(II), copper (II), zinc(II) and silver(I) were synthesized. The molar ratio metal:ligand in the reaction of the complex formation was 1:2. It should be noticed, that the reaction of all the metal salts yielded bis(ligand) complexes of the general formula M(L)2(NO3)2 × nH2O (M=Co, Ni Cu, Zn or Ag; n=0, 1, 2 or 6). The complexes were characterized by elemental analysis of the metal, molar conductivity, magnetic susceptibility measurements and IR spectra. Co(II), Ni(II) and Cu(II) complexes behave as non-electrolytes, whilst Zn(II) and Ag(I) are 1:1 electrolytes. Cu(II) complex has a square-planar stereochemistry, Ag(I) complex is linear, whilst the Co(II), Ni(II) and Zn(II) complexes have a tetrahedral configuration. In all the complexes ligand is coordinated by participation of the pyridine nitrogen of the benzimidazole ring. The antimicrobial activity of the ligand and its complexes against Pseudomonas aeruginosa, Bacillus sp. Staphylococcus aureus and Saccharomyces cerevisiae was investigated. The effect of metal on the ligand antimicrobial activity is discussed

Spectral analysis of deformed random networks

We study spectral behavior of sparsely connected random networks under the random matrix framework. Sub-networks without any connection among them form a network having perfect community structure. As connections among the sub-networks are introduced, the spacing distribution shows a transition from the Poisson statistics to the Gaussian orthogonal ensemble statistics of random matrix theory. The eigenvalue density distribution shows a transition to the Wigner's semicircular behavior for a completely deformed network. The range for which spectral rigidity, measured by the Dyson-Mehta $\Delta_3$ statistics, follows the Gaussian orthogonal ensemble statistics depends upon the deformation of the network from the perfect community structure. The spacing distribution is particularly useful to track very slight deformations of the network from a perfect community structure, whereas the density distribution and the $\Delta_3$ statistics remain identical to the undeformed network. On the other hand the $\Delta_3$ statistics is useful for the larger deformation strengths. Finally, we analyze the spectrum of a protein-protein interaction network for Helicobacter, and compare the spectral behavior with those of the model networks.Comment: accepted for publication in Phys. Rev. E (replaced with the final version

Random matrix analysis of complex networks

We study complex networks under random matrix theory (RMT) framework. Using nearest-neighbor and next-nearest-neighbor spacing distributions we analyze the eigenvalues of adjacency matrix of various model networks, namely, random, scale-free and small-world networks. These distributions follow Gaussian orthogonal ensemble statistic of RMT. To probe long-range correlations in the eigenvalues we study spectral rigidity via $\Delta_3$ statistic of RMT as well. It follows RMT prediction of linear behavior in semi-logarithmic scale with slope being $\sim 1/\pi^2$. Random and scale-free networks follow RMT prediction for very large scale. Small-world network follows it for sufficiently large scale, but much less than the random and scale-free networks.Comment: accepted in Phys. Rev. E (replaced with the final version

The effect of shielding gas composition on the toughness and crack growth parameters of AlMg4,5Mn weld metals

The experiment have been performed using samples of welded joints of the three components aluminium alloy AlMg4,5Mn. The welding was performed with GTAW in the shielded atmosphere of Ar+0,015N2, mixture of the inert gases Ar+50%He+0,015N2 and Ar+70%He+0,015N2. After welding has been completed, the metallographic tests, the tensile test and the tests of the hardness were performed. Also, the weld metal toughness was estimated, using the instrumental Charpy impact testing system, followed by estimating the crack initiation energy, crack growth energy and the fracture mechanics parameters. The goal was to establish the effects of shielding atmosphere composition on the mechanical properties and fracture mechanics parameters of weld metal