GS Paper - 2 (Diseases)

A new study has reported the discovery of a molecule with significant potential to disable the COVID-19 virus. The study has been published in the 'Journal of Chemical Information and Modeling'. The molecule was identified using high-throughput virtual screening -- a search through a library of 6.5 million in-stock compounds that could quickly be scaled up for drug production.

What

  1. The team used computer-based molecular docking studies to identify molecules that could bind to certain targets on the virus's main protease (Mpro) -- an enzyme the virus uses to make copies of it.
  2. They also conducted high-throughput laboratory screening experiments, structural studies, and molecular dynamics simulations to learn how these potential inhibitors and the enzyme interact.
  3. The goal was to find molecules that could jam up the enzyme's function, which would stop the virus from replicating.
  4. The computational team, which included scientists from the Computational Science Initiative (CSI) at DOE's Brookhaven National Laboratory, identified 72 candidate molecules with the potential to inhibit Mpro. Other teams ran laboratory experiments testing those molecules' ability to inhibit the virus.
  5. Structural studies using, for example, x-ray crystallography revealed how the candidate molecules fit together with the virus enzyme.
  6. The paper described how the most promising candidate, known as MCULE-5948770040, bound with Mpro and changed its shape in a way that inhibits the enzyme's function.
  7. Future experiments will explore whether the molecule can be developed into a new drug for treating COVID-19.