Background:
A set of β-lactam antibiotics, aminoglycoside antibiotics, and tetracycline
antibiotics were proposed and analyzed with the use of Quantitative Structure-Activity
Relationships (QSAR) method.
Objective:
The characterization of selected antimicrobial compounds in terms of both
physicochemical and pharmacological on the basis of calculations of quantum mechanics and
possessed biological activity data.
Methods:
During the study, Multiple Linear Regression (MLR) supported with Factor Analysis
(FA) and Principal Component Analysis (PCA) was made, as the types of proposed chemometric
approach; the semi-empirical level of in silico molecular modeling was used for calculations and
comparison of molecular descriptors both in a vacuum and in the aquatic environment.
Results:
The relationships between structure and microbiological activity enabled the
characterization and description of the analyzed molecules using statistically significant descriptors
belonging in most cases to different structural, geometric and electronic elements defining at the
same time the properties of the studied three different classes of examined antibiotics.
Conclusion:
The chemometric methods used revealed the influence of some of the elements of
structures examined molecules belonging to main antibiotics classes and responsible for the
antimicrobial activity.