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3D-QSAR study of activity of a group of quinolone compounds

Biological activity of small organic compounds is usually achieved though their interactions with a target in a cell. A target is usually biological macromolecule, most often protein or DNA or RNA. The interaction between small organic molecule and target triggers a cascade of reactions that lead to biological response. However, the activity of a small molecule depends not only to its adequate interaction with target, but also to its ADME properties that enable a molecule to reach the target in a cell. Computational studies of such systems are limited by identification of the target in the cell as well as by availability the 3D structure of the target. In addition, most computational chemistry methods do not take into account ADME properties that can have significant influence on activity of studied small molecules. One of computational methods that is not limited by the identification of the target nor by the availability of its 3D structure is QSAR modelling. QSAR stands for Quantitative Structure – Activity Relationship. It is an approach that aims to develop mathematical model that provides quantitative description of the relationship between biological activity and structural features of studied group of compounds. Depending on the approach, QSAR models might take into account, at least partially, also ADME properties of studied compounds. In the lecture, one of the 3D-QSAR approaches will be presented and its application to study antiproliferative activity of a group naturally occurring quinolones will be shown.

3D-QSAR, ADME properties, antiproliferative activity

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