Combined approach for analysis of biological activity of compounds

   


1. Chelyabinsk State University
2. Universität Tübingen
Type: Experimental/clinical study
UDK: 541.69:541.572+615.781.6     
Year: 2004 vol: 50  application: 1  pages: 68-76
Abstract: A new technology considering the conformational flexibility of receptor and ligand molecules has been suggested for analysis and prognosis of biological activity of compounds. In the case of several mechanisms of biological action this approach allows to classify the drugs, to determine their orientation in the receptor pockets, to find active receptor centers, to carry out the relationships between biological activity and parameters of interaction of the molecules with the receptor. This approach has been tested at the set of p38 MAP-kinase inhibitors. These compounds have been classified according to mechanisms of their action. Conformers responsible for the interaction of the drugs with the receptor have been found and after that oriented in the p38 MAP-kinase. It has been shown that computed orientation is in a good agreement with X-ray data. Active receptor centers interacting with the drugs and leading to the receptor deactivation have been found. The relationships between biological activities and parameters of interaction of the drugs with the receptor have been created
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Reference: Grishina M.A., Potemkin V.A., Mikuchina K.M., Pozhilenkova G.V., Laufer S., Combined approach for analysis of biological activity of compounds, Biomeditsinskaya khimiya, 2004, vol: 50(application 1), 68-76.
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