Novel DNA Topoisomerase IIα Inhibitors from Combined Ligand- and Structure-Based Virtual Screening
Figure 1
Docking pose of etoposide in Top2α and development of complex-based pharmacophore.
A) Docking pose of etoposide relative to Top2α. Protein backbone and surface shown in cyan. Two residues interacting with etoposide are shown as sticks. B) Docking pose of etoposide relative to DNA. DNA residues shown as green sticks. Hydrogen bonds indicated as green, hydrophobic interactions as blue and stacking interactions as orange lines. C) and D) 2D- and 3D-representation of complex-based pharmacophore developed from the etoposide docking pose. Colour code of pharmacophore features: hydrogen bond acceptor (HBA), green; hydrogen bond donor (HBD), pink; hydrophobic group, blue; cyclic π-interaction (CYPI), orange; excluded volume, grey.