lONDON: Scientists have produced the first open source all-atom models of full-length spike protein of the novel coronavirus that facilitates its entry into the host cells, an advance that may aid faster Covid-19 vaccine and antiviral drug development. The « spike » or S protein of SARS-CoV-2 virus that causes Covid-19 facilitates viral entry into host cells, according to the researchers, including those from the University of Cambridge in the UK.
This makes S protein the main target for vaccine and antiviral drug development, they said.
Described in The Journal of Physical Chemistry B, CHARMM-GUI is a programme that simulates complex biomolecular systems simply, precisely and quickly.
Wonpil Im, a professor at Lehigh University in the US, describes it as a « computational microscope » that enables scientists to understand molecular-level interactions that cannot be observed any other way.
« Our models are the first fully-glycosylated full-length SARS-CoV-2 spike (S) protein models that are available to other scientists, » said Im, who developed the programme.
Scientists can use the models to conduct innovative and novel simulation research for the prevention and treatment of Covid-19, according to Im.
The researchers first modelled the missing amino acid residues, and then other missing domains.
They also modelled all potential glycans (or carbohydrates) attached to the S protein.
These glycans prevent antibody recognition, which makes it difficult to develop a vaccine.
The researchers also built a viral membrane system of an S protein for molecular dynamics simulation.