Banca de QUALIFICAÇÃO: LUCAS RODOLFO INACIO DA SILVA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : LUCAS RODOLFO INACIO DA SILVA
DATE: 30/01/2024
TIME: 14:00
LOCAL: Link do Google Meet: https://meet.google.com/hgu-vscf-nan
TITLE:

 In silico investigation of antiviral peptides and the SARS-CoV-2 spike protein as a therapeutic alternative for COVID-19

KEY WORDS:

Molecular docking, Molecular stability, Respiratory diseases, Viral proteins

PAGES: 95
BIG AREA: Ciências Biológicas
AREA: Bioquímica
SUMMARY:

This research is dedicated to the promising field of alternative therapies against RNA virus infections, with a central focus on the exploration of affinity peptides capable of interacting with viral structural proteins. The main objective is to investigate the application of these peptides as potential antiviral agents against SARS-CoV-2 through a comprehensive molecular approach. The urgency to develop innovative therapeutic strategies in the face of COVID-19 and the challenges posed by RNA viruses, particularly their high mutation rates, underscores the indisputable priority of seeking alternative therapies. Affinity peptides emerge as promising candidates in this context due to their unique ability to specifically bind to viral structural proteins, thereby inhibiting virus entry and replication within host cells. The research adopts a multifaceted approach, unfolding into two crucial stages: molecular docking and molecular dynamics. The initial phase involved meticulous selection of candidate antiviral peptides, utilizing docking algorithms to predict their interactions with viral structural proteins. This stage provided a preliminary insight into potential interactions, identifying peptides with high affinity for specific sites on viral proteins. The most promising peptides were then subjected to molecular dynamics simulations, a sophisticated computational method evaluating the stability of interactions. This process allowed for a detailed analysis of the trajectories of peptide-protein interactions, providing comprehensive information on conformational changes, binding forces, and overall stability. Peptides Temporin L, SAP1, IBP02V1, and IPB02 underwent molecular dynamics simulations for assessment. The results revealed a high affinity of these peptides for the SARS-CoV-2 spike protein, with IPB02 standing out due to its energetically favorable binding, evidenced by a negative binding energy of -31.206 kCal/mol, and its long-term stability. These findings indicate the potential efficacy of the peptides not only against SARS-CoV-2 but also towards other RNA viruses, thanks to shared structural and functional attributes. The study emphasizes the biotechnological significance of employing peptide databases and computational simulations to identify promising antiviral candidates for respiratory diseases, including infections caused by MERS, SARS, and influenza viruses.

COMMITTEE MEMBERS:
Presidente - 1880243 - DANIEL CARLOS FERREIRA LANZA
Interno - 1056188 - THIAGO BRUCE RODRIGUES
Externo à Instituição - CARLOS HENRIQUE SALVINO GADELHA MENESES - UEPB