Computational Studies on the Interaction of Organophosphorus Pesticides with Acetylcholinesterase and Butyrylcholinesterase: Quantum Chemical Cluster Model and HSAB Approaches

In the present study, the interaction between organophosphorus pesticides and cholinesterase enzymes was investigated by quantum chemical cluster model and hard-soft acid-base (HSAB) approaches. The computational results of the equilibrium structure and reaction enthalpy were used to decipher the me...

Full description

Bibliographic Details
Published in:Crystals
Main Authors: Shu-Chun Chi, Chia Ming Chang
Format: Article
Language:English
Published: MDPI AG 2023-01-01
Subjects:
acetylcholinesterase
butyrylcholinesterase
organophosphorus pesticides
quantum chemical cluster model
hard-soft acid-base
Online Access:https://www.mdpi.com/2073-4352/13/1/153

Internet

https://www.mdpi.com/2073-4352/13/1/153

Similar Items