Fig. 5 | Scientific Reports

Fig. 5

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

Fig. 5

Rg and SASA plot of docked complexes generated through MDS at 300 ns. (A) The above plot depicts the Rg of SND1 (APO), which is complex with TOP1, TOP2, and STD. (B) The plot below depicts the solvent accessible surface area (SASA) of SND1 (APO), which is also complex with TOP1, TOP2, and STD. Abbreviation: MDS = molecular dynamics simulations; RMSD = root–mean–square deviation; Rg = Radius of Gyration; SASA = solvent accessible surface area; 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 QTGRACE Version 5.1.22.

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