The antibacterial activity of some substituted benzimidazole derivatives against Gram negative bacteria Escherichia coli was investigated. The tested compounds displayed in vitro inhibitory activity and their minimum inhibitory concentrations were determined. Quantitative structure-activity relationship has been used to study the relationships between the antibacterial activity and lipophilicity parameter, logP. Lipophilicity parameters were calculated for each molecule by using CS Chem-Office Software version 7.0. Multiple linear regression was used to correlate the logP values and antibacterial activity of benzimidazole derivatives. The results are discussed on the basis of statistical data. The most acceptable QSAR model for prediction of antibacterial 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 antibacterial activity of this class of compounds, thus simplifying design of new biologically active molecules
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
Chloride and nitrate of copper(II) and zinc(II) react with 1-(4-chlorobenzoyl)-2-methylbenzimidazole (L) to give complexes of the type ML2A2-nH2O (M=Cu or Zn; A=Cl- or NO3-; n=0, 1 or 2). Ligand and its complexes were evaluated for their in vitro antimicrobial activity against three Gram-positive bacterial strains: Bacillus sp., Staphylococcus aureus and Sarcina lutea, one Gram-negative isolate: Pseudomonas aeruginosa and one yeast: Saccharomyces cerevisiae. The compounds were more active against Gram-positive than Gram-negative bacteria. None of the compounds were significantly effective against the yeast S. cerevisiae, except copper(II) complex with chloride anion, which moderately inhibited the yeast growth. Zinc(II) complex with chloride was found to be slightly active against Saccharomyces cerevisiae. The anion effect on antimicrobial activity of tested compounds was discussed. The minimum inhibitory concentration (MIC) was determined for the ligand and its complexes. The most active compound was copper(II) complex with chloride anion. The MIC value of this complex was 60 ?g/ml against Bacillus sp. and 125 ?g/ml against S. aureus and S. lutea.
In the present paper, the antifungal activity of a series of benzoxazole and oxazolo[ 4,5-b]pyridine derivatives was evaluated against Candida albicans by using quantitative structure-activity relationships chemometric methodology with artificial neural network (ANN) regression approach. In vitro antifungal activity of the tested compounds was presented by minimum inhibitory concentration expressed as log(1/cMIC). In silico pharmacokinetic parameters related to absorption, distribution, metabolism and excretion (ADME) were calculated for all studied compounds by using PreADMET software. A feedforward back-propagation ANN with gradient descent learning algorithm was applied for modelling of the relationship between ADME descriptors (blood-brain barrier penetration, plasma protein binding, Madin-Darby cell permeability and Caco-2 cell permeability) and experimental log(1/cMIC) values. A 4-6-1 ANN was developed with the optimum momentum and learning rates of 0.3 and 0.05, respectively. An excellent correlation between experimental antifungal activity and values predicted by the ANN was obtained with a correlation coefficient of 0.9536. [Projekat Ministarstva nauke Republike Srbije, br. 172012 i br. 172014]
The purpose of the article is to promote and facilitate prediction of antifungal activity of the investigated series of benzoxazoles against Candida albicans. The clinical importance of this investigation is to simplify design of new antifungal agents against the fungi which can cause serious illnesses in humans. Quantitative structure activity relationship analysis was applied on nineteen benzoxazole derivatives. A multiple linear regression (MLR) procedure was used to model the relationships between the molecular descriptors and the antifungal activity of benzoxazole derivatives. Two mathematical models have been developed as a calibration models for predicting the inhibitory activity of this class of compounds against Candida albicans. The quality of the models was validated by the leave-one-out technique, as well as by the calculation of statistical parameters for the established model. [Projekat Ministarstva nauke Republike Srbije, br. 172012 i br. 172014
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