Journeying ‘Inside’ the COVID-19 Viral Protein to Attack a Weak Point

HFIR VR

Virtual reality (VR) technology enables scientists to create 3-D models of an object and then virtually go “inside” to look around to better understand its structure and function.

Credit: Jill Hemman/ORNL

This is what researchers at the Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) did to study the SARS-CoV-2 virus that caused the COVID-19 pandemic. The team used neutrons and x-rays to map part of the internal structure of the coronavirus to create an accurate 3-D model. Specifically, the scientists mapped the main protease (Mpro), an enzyme involved in the virus replication, to which they had added a preliminary small molecule discovered using high-speed computer screening.

Using VR to look at the enzyme model, the scientists virtually constructed different small molecules by modifying their structures to see if any newly designed compounds could fit, or bind, to a key site on the Mpro enzyme surface. A strong enough binding could inhibit, or block, the enzyme from functioning, which is vital to stopping the virus from multiplying in patients with COVID-19.

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