Banca de QUALIFICAÇÃO: MARIA FERNANDA GUIMARAES ALBUQUERQUE

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE: MARIA FERNANDA GUIMARAES ALBUQUERQUE
DATA: 23/06/2026
HORA: 13:00
LOCAL: meet.google.com/pjm-rqkb-tbp
TÍTULO:

Metastable states of the Acetylcholinesterase enzyme as a way to study ESIPT process with benzothiazole derivatives

PALAVRAS-CHAVES:

AChE, metaestate, ESIPT

PÁGINAS: 50
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
RESUMO:

This research investigates the ways benzothiazoles derivatives can act as fluorescent probes to identify the metastable states of the Acetylcholinesterase (AChE) enzyme, through the Excited-State Intramolecular Proton Transfer (ESIPT) process. Bearing in mind the importance of a healthy AChE in the neurotransmission and concentration of the acetylcholine, its inhibition by nerve agents, such as Sarin, VX or A-230 represents a significant toxicological threat. For that, it was employed differents computational approaches, including molecular docking, unbiased and biased molecular dynamics, quantum mechanisms calculations and PCA. This investigation specifically focusses on the HABT molecule, or rather 2-(2′-hydroxy-4′-aminophenyl)benzothiazole, as a fluorescent probe for the AChE in its native and inhibited forms. The objective is to elucidate the interaction between HABT and AChE metastable states, by providing a framework for developing highly sensitive diagnostic tools and advancing the understanding of protein dynamics under chemical inhibition.

MEMBROS DA BANCA:
Externo à Instituição - THAIS APARECIDA SALES - UFLA (Membro)
Presidente - TEODORICO DE CASTRO RAMALHO (Membro)
Externo à Instituição - TAINÁH MARTINS RESENDE SANTOS - UFLA (Membro)
Interno - ELAINE FONTES FERREIRA DA CUNHA (Suplente)