Figures & data
Table 1. Chemical structures of the novel BuP derivatives.
Figure 1. Snapshot of BuP-OH-TP into the active site during MD simulations (hydrophobic cavity marked cyan). Only the strong interactions are shown here. 83×63mm (300 × 300 DPI).
Figure 2. CpHex-Dp within the active site during MD simulations (at 3980 ps): H-bond formation with Tyr865 (plus Ser863). 80×39mm (300 × 300 DPI).
Figure 3. CpHex-Dp within the active site during MD simulations (at 3720 ps): H-bond formation with Arg922 and Lys950 (plus Tyr865). 74×58mm (300 × 300 DPI).
Figure 4. OxIsohex-DP within the active site during MD simulations (at 3370 ps): H-bonds are simultaneously built with Ser863, Arg922 and Lys950 (plus Tyr865 and Asn954). 54x33mm (300 × 300 DPI).
Table 2. Mean SR-Coulomb (SR-Coul) and SR-Lennard-Jones (SR-LJ) interaction potentials (kJ/mol) and the respective standard deviations (SD) between the respective ligands and the protein during the last 1000 ps of the simulation (equilibrated region).
Table 3. Mean values for the predicted binding energy, the HP-, HM-, and the HS-Score, as well as the X-CScore for each protein-ligand complex.
Figure 5. Docking poses of all ligands superimposed. 60×47mm (300 × 300 DPI).
Table 4. Docking scores of the novel potential pol α inhibitors.
Table 5. Cytotoxicity of polymerase α inhibitors in normal human keratinocytes (NHK) and SCC-25 cells.