Abstract.
Omeprazole and analogues were studied with respect to their activity
as inhibitors of urease Helicobacter pylori. Conformational
analysis was performed according to the method proposed by Bruni et
al. Theoretical descriptors were calculated by an ab initio
method (6-31G** basis set). Since several minimum energy structures
were obtained for each compound, and the calculated
descriptors proved to be sensitive to the structural conformation,
different criteria were proposed for conformation selection. Three
data sets were generated wherein conformations were grouped according
to minimum heat of formation, minimum electronic energy
and structural similarity. For these three sets, experimental per cent
of control was used to develop quantitative structure-activity
models by PLS. Their cross-validation and correlation coefficients
were very good (Q2 = 0.97 and R2
= 0.99 on average) and the
standard error of validation was much smaller in comparison with results
from the literature.
Keywords.
Omeprazole; Chemometrics; Quantum Chemistry; Heliobacter Pylori;
PLS.
Keywords Plus.
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