3. FOOD ChEMISTRy & bIOTEChNOLOGy 3.1. Lectures
3. FOOD ChEMISTRy & bIOTEChNOLOGy 3.1. Lectures
3. FOOD ChEMISTRy & bIOTEChNOLOGy 3.1. Lectures
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Chem. Listy, 102, s265–s1311 (2008) Food Chemistry & Biotechnology<br />
of predicted values of inhibitory activity were plotted against<br />
the experimental values in Fig. 2. The propagation of the residuals<br />
on both sides of zero indicates that no systemic error<br />
exists in the development of regression models as suggested<br />
by Jalali-Heravi and Kyani 32 . It indicates that these models<br />
can be successfully applied to predict the antibacterial activity<br />
of these class of molecules.<br />
Fig. 2. Plot of residual values against the experimentally observed<br />
log 1/c MIC values<br />
Conclusions<br />
From the results and discussion made above, we<br />
conclude that the 1-benzylbenzimidazole derivatives are effective<br />
in vitro against the Gram-negative bacteria Pseudomonas<br />
aeruginosa. Molecular modeling and QSAR analysis<br />
were performed to find the quantitative effects of the molecular<br />
structure of the compounds on their antibacterial activity.<br />
The problem of selecting the appropriate descriptor as input<br />
for theoretical model was overcome by Pearson correlation<br />
matrix, which can be used as a tool for identifying the appropriate<br />
descriptors when a large number of them with different<br />
features are available. An accurate mathematical model<br />
was developed for predicting the inhibitory activity of some<br />
benzimidazole derivatives. The validity of the model has<br />
been established by the determination of suitable statistical<br />
parameters. The established model was used to predict inhibitory<br />
activity of the benzimidazoles investigated and close<br />
agreement between experimental and predicted values was<br />
obtained. The low residual activity and high cross-validated<br />
r2 values (r2 CV ) observed indicated the predictive ability of<br />
the developed QSAR model. It indicates that the antibacterial<br />
activity of series of 1-benyzlbenzimidazole derivatives can<br />
be successfully modeled using different molecular descriptors.<br />
This work has been supported by Ministry of Science<br />
and Environment Protection of the Republic of Serbia as are<br />
the part of the project No. 142028.<br />
s760<br />
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