Banca de DEFESA: ALANE PRISCILLA AMÉRICO DOS SANTOS

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : ALANE PRISCILLA AMÉRICO DOS SANTOS
DATE: 02/03/2021
TIME: 15:00
LOCAL: Remotamente pelo google meet
TITLE:

Biotióis; 2,3-dicloro-6,7-dinitroquinoxalina; Quimiodosímetro; Estudo computationa

KEY WORDS:

 Biothiols; 2,3-dichloro-6,7-dinitroquinoxaline, Chemodosimeter; Computation study.

PAGES: 45
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Química Orgânica
SPECIALTY: Físico-Química Orgânica
SUMMARY:

Biothiols, such L-cysteine (Cys), homocysteine (Hcy) and glutathione (GSH), are highly relevant species in many biological processes, and therefore, the development of methodologies for the selective detection of these biothiols is a relevant research field. This work aims to provide theoretical support to the results obtainted in our research group for the L-cysteine (Cys) sensing ability of the chemodosimeter 2,3-dichloro-6,7-dinitroquinoxaline (DCDNQX), with an extension for its reactions with Hcy and GSH. The method M06-2X with 6-311+G (2d,p) basis set was applied for all calculations. They were evaluated several mechanistic proposals taken into account the versatility of Cys, Hcy and GSH as nucleophiles, including the possibility of nucleophilick attack by amino ad/or thiol groups, for both mono- and dissubstitution, including intramolecular cyclizations. Geometric parameters, inclding transition states for all molecules and reactions were optimized searching for thermodynamics and kinetics information. The results indicated the preference for the S- over N-attack, and the cyclized product being the most stable. The effect of structure on intramolecular cyclization was also studied.

BANKING MEMBERS:
Presidente - 1803692 - FABRICIO GAVA MENEZES
Interna - 1569526 - RENATA MENDONÇA ARAUJO
Externa ao Programa - 2140775 - LIVIA NUNES CAVALCANTI
Externo à Instituição - GUTTO RAFFYSON SILVA DE FREITAS - IFRN