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. 2018 Dec 28;24(1):96. doi: 10.3390/molecules24010096

Figure 2.

Figure 2

Computational structure prediction for docking simulation between Topo I and MHY440. (A) Predicted 3-D structure of Topo I. The black lines indicate the site of camptothecin. (B) Magnified image of the binding site of MHY440 in Topo I shows predicted binding affinity of MHY440 with Topo I. The binding sites of camptothecin (C) and MHY440 (D) with Topo I are shown. Pharmacophore results obtained using LigandScout 4.1.5 showing hydrogen-bonding (green and red arrows) and hydrophobic (yellow) interactions.