Classic and new chemiometric approaches in theoretic studies of bioactive substances

Abstract

This project consists of two stages; one of basic research and the other of applied research. In the basic research the central focus is the advanced use of chemiometry in theoretic studies of biological systems, including the modification of known methods and the introduction of new chemiometric techniques. These methods are: QSAR, QSPR, structural chemiometry, IQSAR, higher order methods applied to QSAR/QSPR, molecular modeling and molecular graphics. In the applied research a systematics of chemiometric analysis is proposed for understanding the relationship between chemical structure and properties or activities of bioactive compounds at molecular level. The chemiometric methods of exploratory analysis (PCA, HCA), of classification (KNN, SIMCA) and of regression (PCR, PLS, PLS-DA) will be applied in QSAR/QSPR studies and molecular modeling of the following systems: bacterial pumps of multiple resistance; lignan-lactones (trypanomicide activity), class IAA auxins (plant growth hormones) artemisinins (anti-malarial activity), and DNA intercolators with anti-cancer activity. (AU)