Banca de QUALIFICAÇÃO: LEONARDO LUIZ DE SENA FERNANDES

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : LEONARDO LUIZ DE SENA FERNANDES
DATE: 09/03/2026
TIME: 08:00
LOCAL: Presencial, ICe
TITLE:

Conservation Analysis of Interaction Sites Between Chordate Acetylcholinesterase (AChE) and Donepezil Using Quantum and Evolutionary Approaches

KEY WORDS:

Acetylcholinesterase, Donepezil, Structural bioinformatics, Molecular phylogeny, DFT

PAGES: 30
BIG AREA: Ciências Biológicas
AREA: Biologia Geral
SUMMARY:

Acetylcholinesterase (AChE) is a key enzyme in cholinergic neurotransmission and represents a major therapeutic target in the treatment of Alzheimer’s disease, particularly through inhibitors such as donepezil. The structural and functional conservation of interaction sites between AChE and its inhibitors is critical for understanding pharmacological efficacy and potential interspecies variability. This project aims to investigate the evolutionary conservation of residues involved in the interaction between AChE and donepezil across different species of the phylum Chordata, with particular emphasis on the comparison between human AChE and AChE from Tetronarce californica, a widely used structural model organism. Initially, comparative sequence and three-dimensional structural analyses will be performed to assess the conservation of residues within the catalytic active site and the peripheral anionic site. Subsequently, the energetic interaction profile between human AChE and donepezil will be evaluated using Density Functional Theory (DFT) calculations, enabling comparison with data obtained for Tetronarce californica. The integration of structural bioinformatics, molecular phylogeny, and quantum chemical approaches will provide a comprehensive understanding of AChE functional conservation and its pharmacological implications.

COMMITTEE MEMBERS:
Interno - 1267860 - GUSTAVO ANTONIO DE SOUZA
Presidente - 1513597 - JOAO PAULO MATOS SANTOS LIMA