Quadruplex-duplex junction in LTR-III: A molecular insight into the complexes with BMH-21, namitecan and doxorubicin
Fig 5
Interaction of ST-1968 with the LTR-III structure.
A: The ST-1968/LTR-III complex was obtained by molecular docking and optimized by YASARA Structure [36], and it is represented as side (left) and top (right) views of the ghostly-white solvent-accessible surface (SAS) of the LTR-III target. The ligand was represented as van der Waals (vdW) spheres. The nucleotides are rendered in slabs and filled sugars (left) and mufflers and sugar as tubes (right): Cytosine in yellow, guanine in green, adenine in red and thymine in blue. Drawing was created by using the Chimera-X software [48]. B: Imino protons region of the 1D NMR titration spectra of LTR-III with ST-1968, recorded at 25 °C and different R = [ST-1968]/[DNA] ratios. C: CD spectra of LTR-III and of the 1:4 mixtures with ST-1968 at 20 °C. D: Fitted fraction of folded DNA calculated from the measured ellipticity traces at 284 nm considering a two-state transition.