Inhibitory effects of novel 3(2H)pyridazinone-triazole derivatives against acetylcholinesterase enzyme

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N2O2 Type Schiff Base Ligand and Metal Complexes

“…The protein to be activated by the synthesized compound is prepared with the “Protein Preparation Wizard” interface of the Schrödinger 2021‐2 software. The protein preparation procedure in previous studies is followed exactly [51,52] . Receptor grids were constructed to identify the active binding site of proteins prepared by the procedure in previous studies [53 54] .…”

“…Schrödinger 2021‐2 [48] software was used to explore the binding mode of the compounds. For the cobalt complex of ligand which was synthesized and whose activity was determined, the following procedures were followed, respectively, while molecular docking studies were carried out in silico approaches [48–51] …”

“…The protein preparation procedure in previous studies is followed exactly. [51,52] Receptor grids were constructed to identify the active binding site of proteins prepared by the procedure in previous studies. [53 54] With the Schrödinger 2021-2 Glide module, the coordinates where the co-ligand location of the complex is determined are determined.…”

“…For the cobalt complex of ligand which was synthesized and whose activity was determined, the following procedures were followed, respectively, while molecular docking studies were carried out in silico approaches. [48][49][50][51] Preparation of Ligand: The ligand is optimized using the "Ligand preparation wizard" [52] of the Schrödinger 2021-2 program. Using Epic in this interface produced a clear negative change in substitutions that changed in each case.…”

Hydrazide‐Bridged Pyridazines for Cholinesterase Inhibitors: Synthesis, Characterizations, In Silico, and In Vitro Evaluation

“…[22] Our previous studies explored the AChE inhibitory activities of synthesized pyridazin-3(2H)-one derivatives, revealing their significant enzyme inhibition. [23][24][25][26][27][28] Building on these findings, this study investigates the role of the linker by introducing acetohydrazide or benzenesulfonohydrazide groups to N-based heterocycle derivatives with a pyridazine moiety. These compounds, designed as dual binding site inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), demonstrate nanomolar-level inhibitory activity against these enzymes.…”