RESEARCH: COVID-19
FOLDING PROJECT #13437 PROFILE

This project uses computer simulations to study a key protein from the COVID-19 virus. By analyzing how different molecules interact with this protein, researchers can identify potential drugs that could help treat the disease. The project is part of a larger effort called the COVID Moonshot, which aims to rapidly develop new and affordable treatments for COVID-19.

https://www.youtube.com/watch?v=VnyaAmM1nhE These projects are to assist rapid sprints of relative alchemical free energy calculations for prioritizing compound designs from chemists from the COVID Moonshot for synthesis. This series of projects simulates the SARS-CoV-2 main viral protease. These projects collectively cover the entire set of X-ray structures collected by the COVID Moonshot, and more RUNs will be added as new structures are collected. To learn more about what the Moonshot is and how it came about, you can read our blog post or watch this video. In addition to helping us prioritize compounds, you can help us purchase more compounds for synthesis at cost from Enamine by sponsoring our GoFundMe page for patent-free open science COVID-19 drug discovery! This is a radical new approach to drug discovery that aims to rapidly produce inexpensive new therapies. SARS-CoV-2 main viral potease (Mpro) with ligand bound, from the RCSB.

alchemical free energy calculations

Calculating the energy changes in molecules during chemical reactions.

Alchemical free energy calculations are a computational method used to predict how molecules will interact with each other. This helps scientists design new drugs and understand how existing drugs work.

compound designs

The creation of new chemical compounds with specific properties.

Compound designs involve the development of novel molecules with desired biological activities, often for therapeutic purposes.

SARS-CoV-2

The virus responsible for COVID-19.

SARS-CoV-2 is a coronavirus that causes the disease COVID-19. It has spread globally, leading to significant public health concerns.

viral protease

An enzyme essential for viral replication.

Viral proteases are enzymes that viruses need to replicate. They cut proteins into smaller pieces, allowing the virus to build new copies of itself.

X-ray structures

Three-dimensional representations of molecules obtained using X-ray crystallography.

X-ray structures provide detailed information about the shape and arrangement of atoms within molecules. This is crucial for understanding how proteins and other biomolecules function.

RCSB

Protein Data Bank.

The RCSB (Research Collaboratory for Structural Bioinformatics) is a database that provides access to 3D structural information about biological macromolecules.