Research focus

The physicochemical characterization of newly synthesized compounds which are biologically active or of potential biological activities is in the focus of the group’s activities. The emphasis is on the correlations between the physicochemical properties of the molecules (retention constants, acid-base constants, characteristic frequencies of absorption maxima, inhibitory efficiency in corrosion of metals, etc.) with the chemical structure or biological activity of the investigated compounds. Statistical methods and the chemometric approach to data processing are used. The chemometric approach is based on the multivariate methods, such as, Multiple Linear Regression (MLR), Hierarchical Cluster Analysis (HCA) and Principal Component Analysis (PCA). Multivariate data analysis provides complex analysis across multiple subclasses of data sources uncovering subtle relationships among them rationalizing the dataset by eliminating variables with low information content. Qualitative and quantitative relationships between molecular structure, physicochemical parameters and biological activity of the investigated compounds are another goal of investigations. That means a construction of poly-parametric Linear Free Energy Relationship (LFER), Quantitative Structure-Retention Relationship (QSRR) and Quantitative Structure-Activity Relationship (QSAR) models and their validation. Such models may be useful in the indication of the molecular characteristics that are significant for the preliminary assessment of the types and intensity of interactions of newly synthesized compound that, depending on the structure and environment, could be established in a biological medium. They can also be used to predict the properties of the molecules for which the model is constructed. QSRR and QSAR models may be of significance in drug design and in synthesis of new molecules with the desired characteristics.