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BChE binding modes of compounds 12 (a, b), 17 (c, d), and 18 (e, f) in both 2D and 3D configurations.

Journal: ACS Omega

Article Title: New Sulfonate-Semicarbazone Hybrid Molecules: Synthesis, Theoretical Evaluations, Molecular Simulations, and Butyrylcholinesterase Inhibition Activity

doi: 10.1021/acsomega.5c09763

Figure Lengend Snippet: BChE binding modes of compounds 12 (a, b), 17 (c, d), and 18 (e, f) in both 2D and 3D configurations.

Article Snippet: Molecular dynamics and binding energy analyses were conducted to evaluate the inhibitory effectiveness of “Compounds 12 , 17 , and 18 ” on the 4DBS protein, using “tacrine” as a reference ligand.

Techniques: Binding Assay