Aplicação dos métodos MD/MFCC na caracterização da interação entre inibidores e enzimas no contexto terapêutico da doença de Alzheimer.

Abstract

We understand that neurodegenerative diseases, such as Alzheimer's disease, currently have no cure. Alzheimer's disease specifically affects cognitive areas of the brain, initially causing memory loss leading to a decrease in the neurotransmitter acetylcholine. Therefore, in order to elevate Ach levels in the brain, there are currently medications that act as inhibitors of the acetylcholinesterase enzyme, responsible for the degradation of acetylcholine. In this context, the purpose of this study is to elucidate how computational simulation methods employ principles of Classical and Quantum Mechanics to model the interaction of drugs with the active site of the acetylcholinesterase enzyme, with the aim of validating the level of affinity of these substances in enzyme inhibition. Furthermore, it involves an in silico investigation of the interaction properties of various inhibitors, including Tacrine, Donepezil, Galantamine, Rivastigmine, and Physostigmine, with the acetylcholinesterase enzyme using the structure with code 1F8U, to perform classical calculations through Molecular Docking and quantum calculations using the Conjugate Hooded Fractionation Method. The results obtained from the molecular docking revealed stable interactions, while the quantum calculations allowed for a more quantitative analysis.