Banca de DEFESA: WASHINGTON SALES CLEMENTE JUNIOR

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : WASHINGTON SALES CLEMENTE JUNIOR
DATE: 19/06/2026
TIME: 09:00
LOCAL: Videoconferência
TITLE:

QUANTUM BIOCHEMISTRY OF INTERACTIONS AMONG COMPLEXES INVOLVED IN NEUROLOGICAL AND METABOLIC DISORDERS.

KEY WORDS:

Depression, Alzheimer's disease, Biguanides, MFCC, DFT.

PAGES: 52
BIG AREA: Ciências Biológicas
AREA: Bioquímica
SUMMARY:

In our thesis, we investigated the quantum biochemistry of distinct complexes associated with: Alzheimer's disease (AD), a neurodegenerative disorder characterized by the presence of β-amyloid plaques (Aβ) and neurofibrillary tangles, resulting in progressive cognitive loss; depression, a highly prevalent psychiatric disorder with a significant functional impact, whose limitations in conventional treatments have driven interest in innovative therapies, including serotonergic psychedelics; and the action of biguanides on folate metabolism and nucleotide biosynthesis. These studies utilized advanced molecular modeling methodologies based on Density Functional Theory (DFT), employing the Molecular Fractionation with Conjugated Caps (MFCC) method, to investigate molecular interactions between ligands and their complexes. The individual energetic contributions of amino acid residues at the binding site were analyzed, enabling the identification of key residues that play fundamental roles in stabilizing and selecting protein-ligand complexes. The study shows that the strength and type of interaction are crucial for the stability and selectivity of ligands, regardless of the inhibitor's structure.

COMMITTEE MEMBERS:
Interno - 2412258 - EDILSON DANTAS DA SILVA JUNIOR
Externo à Instituição - FABIO FRANCISCO DA COSTA FONTES - UFERSA
Interno - 2985070 - JONAS IVAN NOBRE OLIVEIRA
Presidente - 1352009 - UMBERTO LAINO FULCO
Externa à Instituição - ÉRIKA GEICIANNY DE CARVALHO MATIAS