Figure 5 | Scientific Reports

Figure 5

From: Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations

Figure 5

2D molecular contacts profiling for the last poses of Sirt2-FDA-approved drugs, viz. (a) Canagliflozin, (b) Flibanserin, (c) Ezetimibe, (d) Pimozide, (e) Fluphenazine, (f) Droperidol, (g) Osimertinib, (h) Pioglitazone, (i) Formoterol, and (j) Nintedanib, were extracted from 100 ns MD simulation. These poses exhibit hydrogen bond (pink arrows), π–π (green lines), π–cation (red lines), hydrophobic (green), polar (blue), negative (red), positive (violet), glycine (grey), and salt bridge (red-violet line) interactions in respective extracted snapshots. Images were rendered using academic Schrödinger-Maestro v12.4 suite43 (URL: https://www.schrodinger.com/freemaestro).

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