Covid-19 pandemic: how modelling can support drug development

Allie Nawrat 29 April 2020 (Last Updated April 29th, 2020 09:26)

Better knowledge about SARS-CoV-2 and COVID-19 can support the identification of new drug targets or which existing drugs could help tackle this viral disease.

All viruses have different structures that impact how they infect and enter people’s cells and then reproduce. Coronaviruses use a so-called ‘spike protein’ as one method to invade patients’ cells, however, each virus in that class has a slightly different-shaped protein.

In mid-March, National Institutes of Health (NIH)-funded scientists at the University of Texas at Austin mapped the molecular structure of the SARS-CoV-2 spike protein.

ImmunityBio's collaboration with Microsoft built on the work of the NIH’s digital blueprint of the spike protein, but applied molecular dynamics to create a 3D model of SARS-CoV-2’s spike protein. This model can support drug repurposing and development, as well as vaccine research.

Computational modelling has uses in the battle against Covid-19 beyond analysing the structure of the virus itself. French artificial intelligence start-up ExactCure is seeking to model and predict the efficacy and pharmacokinetics of already approved drugs being studied for Covid-19.

To date, ExactCure has begun simulating two drugs being studied against Covid-19: anti-malarial hydroxychloroquine and lopinavir/ritonavir, a protease inhibitor combination indicated for HIV. However, it is leveraging with Elsevier's PharmaPendium database to create state-of-the-art models for 20 drugs.

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