Fig. 8 | Scientific Reports

Fig. 8

From: Discovery of novel SND1 inhibitors by in silico–based molecular docking and dynamics simulation methods for managing hepatocellular carcinoma

Fig. 8

Secondary structure evolution of ligand-bound protein complexes (A) Time evolution of secondary structural units in TOP1–SND1 complex are shown (B) Structural snapshots showing the evolution of secondary structure changes in TOP1–bound protein at 0, 150, and 300 ns. (C) Time evolution of secondary structural units in TOP2–SND1 complex are shown (D) Structural snapshots showing the evolution of secondary structure changes in TOP2–bound protein at 0, 150, and 300 ns. (E) Time evolution of secondary structural units in STD–SND1 complex are shown (F) Structural snapshots showing the evolution of secondary structure changes in STD–bound protein at 0, 150, and 300 ns. Abbreviation: SND1 = Staphylococcal nuclease domain-containing protein 1; TOP1 = [4–(5,6,7,8–tetrahydro–4 H–cyclohepta[c][1,2]oxazol–3–yl)piperidin–1–yl]–[4–(trifluoromethyl)phenyl]methanone; TOP2 = 1–[2–hydroxy–2–(1–methylsulfonyl–3,4–dihydro–2 H–quinolin–6–yl)ethyl]–4–(4–methylphenyl)piperidin–4–ol. Figures were generated by using PyMol version 4.6.0.

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