Activity Evaluation and Selection of Some Classes of Antibiotics with the use of Semi-Empirical Quantum Mechanics and Quantitative Structure- Activity Relationships Approach

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.