Conformational sampling of some Dual CK2/HDAC inhibitors

Abstract

The development of multi-target inhibitors is the modern dynamically expanding direction in drug design. Dual CK2/HDAC inhibitors are recognized as a novel therapeutic anticancer strategy aimed to increase the effectiveness of anticancer therapy [1, 2]. Conformational sampling of drug-like molecules is the necessary preliminary stage in rational drug design focusing on their structure organization, energetic penalties associated with undesired flexibility minimization, and finding optimal arrangement of the functional groups that interact with the protein binding site [3].