Figure 4 | Scientific Reports

Figure 4

From: In silico and in vitro studies confirm Ondansetron as a novel acetylcholinesterase and butyrylcholinesterase inhibitor

Figure 4

Root-mean-square deviation (RMSD) values of the AChE and BChE ligand complexes during 200 ns MD simulations: (A) Ondansetron, Tacrine, and Rivastigmine as ligands in AChE; (B) Ondansetron, Tacrine, and Rivastigmine as ligands in BChE. Root mean square fluctuation (RMSF) values of the AChE and BChE proteins during 200 ns MD simulations; (C) AChE containing Ondansetron, Rivastigmine, and Tacrine as ligands; (D) BChE containing Ondansetron, Rivastigmine, and Tacrine as ligands. Red and black arrows with numbers correspond to the location of peripheral residues and catalytic residues, respectively. (E) Hydrogen bonds between Ondansetron, Tacrine, and Rivastigmine as ligands in AChE; (F) Ondansetron, Tacrine, and Rivastigmine as ligands in BChE.

Back to article page