EP32: Mpro inhibitor designed using the MedChem Tool in Nanome at Oak Ridge National Labs

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we’re joined by Dr. Andrey Kovalevsky, Senior Scientist in Structural Biology & Biochemistry at Oak Ridge National Laboratory. Andrey and his 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 and virtual reality (VR). Using the MedChem tool in Nanome 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.
References:
Kneller et al. (2021). Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J. Med. Chem. 64, 8, 4991–5000.
DOI: 10.1021/acs.jmedchem.1c01475
https://neutrons.ornl.gov/content/jou...
https://www.pfizer.com/news/press-rel...
https://www.rcsb.org/structure/7SI9

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