Molecular Modeling of Monomeric Spike SARS-CoV-۲ - Ferritin Nanoparticle Vaccine

The emergence of COVID-۱۹, caused by SARS-CoV-۲, has triggered a worldwide healthcrisis. One of the critical elements in SARS-CoV-۲ infectivity is its Spike protein, which binds to theACE۲ receptor, triggering a robust immune response [۱]. Therefore, developing an efficient vaccine iscrucial. Nanoparticle vaccines have demonstrated superior effectiveness [۲,۳].In this in silico study, ferritin - monomeric Spike protein as immune system stimulator to produce theSARS-CoV-۲ nanoparticle vaccine was modeled for the first time. The MD simulations of the complexwere performed using GROMACS ۲۰۲۱.۴ software. The stability of the monomeric Spike SARS-CoV-۲-ferritin complex was examined through analysis of MD simulations using the Bio۳D package in R[۴].The RMSD analysis indicated an average RMSD value of ۱۲.۱ Å. This relatively high RMSD value canbe attributed to the substantial size of the complex. RMSF analysis revealed an average RMSF value of۳.۷ Å. Generally, these results demonstrated noticeable stability within the modeled complex. Individualstructural analysis of the RBD and ferritin indicated significant structural stability within thesecomponents. The secondary structure analysis further supported these findings, revealing a lack ofprofound changes in the Spike and ferritin secondary structures. Furthermore, the visualisation ofdynamics revealed that the RBD maintained an upward active conformation that is crucial for itsinteraction with the ACE۲ receptor, without interfering with other domains within the complex .

کلیدواژه ها:

Ferritin ، SARS-CoV-۲ Spike ، Nanoparticle vaccine ، Molecular dynamics simulations