Molecular dynamics simulation of flavonoids as inhibitors of the main protein of SARS-CoV-2
Name: ANA PAULA LOUREIRO LIMA PALAURO
Publication date: 26/09/2024
Examining board:
Name |
Role |
|---|---|
| ARLAN DA SILVA GONCALVES | Presidente |
| ELOI ALVES DA SILVA FILHO | Examinador Interno |
| TACIO VINICIO AMORIM FERNANDES | Examinador Externo |
Summary: The pandemic triggered by SARS-CoV-2 has instigated many efforts to identify effective therapies against COVID-19. In parallel, technological advances have provided an expanded platform for the exploration of bioactive compounds, among which flavonoids emerge as promising therapeutic agents, given their wealth of bioactive properties. Within the scope of this research, a Molecular Modelling approach was adopted to investigate the complex interactions between flavonoids and the key proteins of SARS-CoV-2, notably the main protease 3CLpro (Mpro) and the Spike protein, which are crucial for viral replication and cellular infection. Molecular dynamics simulations were used to evaluate the potential of these compounds as drug agents against COVID-19. Among the flavonoids studied, Amentoflavone, identified in plant species such as Ginkgo biloba, Hypericum perforatum and Passiflora, stood out for its remarkable efficacy in inhibiting the active site of viral proteins. In addition, 7‘’-O-Methylsciadopitysin showed the same RMSD result as Amentoflavone, with an MMPBSA energy of approximately -220 kJ/mol. Despite showing deviations from Lipinski's rule, implying potential limitations, these flavonoids stood out, suggesting possible adaptations that could mitigate such restrictions, thus extending their therapeutic viability and outlining promising prospects for the development of new pharmaceutical agents.
