Background: A set of antibiotic fluoroquinolones with confirmed antimicrobial activity
were analyzed with the use of two types of quantum chemical calculation methods and quantitative
structure-activity relationships (QSAR).
Objective: The purpose of this study was to demonstrate the common and differentiating
characteristics of the above-mentioned chemical compounds alike physicochemically as well as
pharmacologically based on the quantum chemical calculations and microbiological activity data.
Methods: During the study PCA and MLR analysis were performed, as the types of proposed
chemometric approach. The semi-empirical level of in silico molecular modeling was performed for
calculations of molecular descriptors.
Results: QSAR models were proposed based on chosen descriptors. The relationship between the
structure and microbiological activity and physicochemical parameters data was able to class and
describe them with the use of statistically significant molecular descriptors.
Conclusion: The applied chemometric approaches revealed the influential features of tested structures
responsible for the antimicrobial activity of analyzed compounds.