Study on the active ingredients of Shenghui decoction inhibiting acetylcholinesterase based on molecular docking and molecular dynamics simulation.

ABSTRACT: We aim to investigate the mechanism and effective components of Shenghui decoction (SHD), which has been shown to inhibit acetylcholinesterase (AChE) through molecular docking (MD) and molecular dynamics simulation (MDS). The effective ingredients in SHD were collected through the TCMSP database and literature review. All components were docked with AChE using CDOCKER. Receptor ligand interaction analysis was performed for the optimal ligand. Two simulation models (model I and II) containing AChE and acetylcholine (ACh) were constructed, in which model II contained the best-docked ligand. Perform 90ns MDS on 2 models. After the simulation, the distance between ACh and AChE peripheral active sites were calculated in both models. The root mean square deviation (RMSD) curve of ligand and rece

SUBMITTER: Li Z 

PROVIDER: S-EPMC10519482 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature