Broad-spectrum coronavirus drug developed through AI-enabled dynamic modeling and with film industry animation software

Good news! Humans are finally able to beat disease causing viruses!

Notice here broad-spectrum and coronavirus (the whole group of viruses not just SARS-Cov-2).

And again an already approved drug was successfully repurposed in this case!

"About 30% of all respiratory tract infections are caused by coronaviruses, leading to widespread illnesses and, in some cases, to epidemic and even pandemic outbreaks, as we experienced with the COVID-19 pandemic. ...

By creating a cohesive AI-enabled and physics-based molecular modeling and drug discovery pipeline built around film industry procedural animation software, they identified the orally available, FDA-approved drug bemcentinib, as a potential antiviral agent. However, to further optimize its activity with follow up support from Open Philanthropy-Good Ventures Foundation, they used this chemical compound as a launch pad for developing a more specific and effective antiviral drug with efficacy against a broad range of coronaviruses.  ..."

From the abstract:

"Development of oral, broad-spectrum therapeutics targeting SARS-CoV-2, its variants, and related coronaviruses could curb the spread of COVID-19 and avert future pandemics.

We created a novel computational discovery pipeline that employed molecular dynamics simulation (MDS), artificial intelligence (AI)-based docking predictions, and medicinal chemistry to design viral entry inhibitors that target a conserved region in the SARS-CoV-2 spike (S) protein that mediates membrane fusion. DrugBank library screening identified the orally available, FDA-approved AXL kinase inhibitor bemcentinib as binding this site and we demonstrated that it inhibits viral entry in a kinase-independent manner.

Novel analogs predicted to bind to the same region and disrupt S protein conformational changes were designed using MDS and medicinal chemistry. These compounds significantly suppressed SARS-CoV-2 infection and blocked the entry of S protein-bearing pseudotyped α,β,γ,δ,ο variants as well as SARS CoV and MERS-CoV in human ACE2-expressing or DPP4-expressing cells more effectively than bemcentinib. When administered orally, the optimized lead compound also significantly inhibited SARS-CoV2 infection in mice. This computational design strategy may accelerate drug discovery for a broad range of applications."

Broad-spectrum coronavirus drug developed through AI-enabled dynamic modeling "Multidisciplinary AI- and physics-driven modeling of the viral fusion process enables discovery of an orally available drug inhibiting infection with multiple coronaviruses."

Broad-spectrum coronavirus inhibitors discovered by modeling viral fusion dynamics (open access)

Figure 1. The Spike (S) protein homotrimer facilitates membrane fusion.