Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

摘要

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