Banca de DEFESA: ISABELLE ALVES PEREIRA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : ISABELLE ALVES PEREIRA
Data: 27/02/2026
HORA: 14:00
LOCAL: UFABC, campus de Santo André
TÍTULO:

Brazilian Variants of the SARS-CoV-2 Virus: An Analysis of the Effect of Mutations on Spike and ACE 2 Interactions

PÁGINAS: 60
RESUMO:

Sars-Cov-2 rapidly disseminated worldwide, resulting in millions of infections and deaths while accumulating numerous mutations over time. Certain variants have exhibited increased infectivity and transmissibility compared to the original strain, underscoring the importance of monitoring these mutations. Such surveillance is critical for optimizing the understanding of viral dynamics, assessing resistance to immune responses and identifying potential mechanisms of immune escape. The viral Spike protein, a homotrimeric structure, plays a critical role in the ability of the virus to infect human cells, facilitating entry and infection. Several mutations in the Spike protein have been associated with higher transmissibility, increased pathogenicity and resistance to neutralizing antibodies. As the virus continues to evolve and adapt, updating our understanding of the structural and functional dynamics of this protein remains essential. For this study, metadata from GISAID was used to identify the most frequent SARS-CoV-2 lineages in Brazil between January 2023 and May 2024. Complete genomes collected during this period were analysed to extract Spike protein mutations, resulting in 815 unique mutations occurring more than twice. From these, the top 5% most frequent were selected. Considering these, along with other well-characterized mutations reported in the literature, only those located in the Receptor Binding Domain (RBD) of the Spike protein were chosen for further structural investigation. These structures were prepared, solvated and subjected to 50 ns Molecular Dynamics simulations using the NAMD software under solvation conditions that mimic the physiological environment. Trajectory analyses in VMD included calculations of RMSD, hydrogen bonds and distances between residues known to interact between RBD and ACE2. Additionally, Normal Mode Analysis using Elastic Network Models (ENMs) was performed to explore the collective motions induced by these mutations and machine learning for identification of patterns between the mutants. This approach aimed to characterize the structural effects of Spike protein mutations through an in silico approach combining Molecular Dynamics and Elastic Network Model.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1563992 - ANA LIGIA BARBOUR SCOTT
Membro Titular - Examinador(a) Externo à Instituição - CARLOS ALEXANDRE HENRIQUE FERNANDES - UNESP
Membro Titular - Examinador(a) Externo à Instituição - LÍVIA DE MORAES BOMEDIANO CAMILLO - UFABC
Membro Suplente - Examinador(a) Externo ao Programa - 1373058 - SUZANA DE SIQUEIRA SANTOS
Membro Suplente - Examinador(a) Externo à Instituição - ANGELO JOSE MAGRO - UNESP