RESEARCH: COVID-19
FOLDING PROJECT #13431 PROFILE

This project uses computer simulations to study how potential COVID-19 drugs work against the virus's main protease enzyme. By understanding which drugs are most effective, scientists can prioritize which ones to test in labs and potentially develop new treatments quickly.

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

Relating to the philosophical concept of transmutation.

Alchemical refers to the ancient practice of attempting to transform one substance into another, often with the goal of creating gold. In modern science, it has come to mean using computational methods to simulate chemical reactions and transformations.

COVID Moonshot

A global initiative to rapidly develop effective treatments for COVID-19.

The COVID Moonshot is a large-scale effort involving scientists and researchers from around the world who are working together to find new drugs and therapies to combat the COVID-19 pandemic. The goal is to accelerate the development process and make treatments available as quickly as possible.

SARS-CoV-2

The virus that causes COVID-19.

SARS-CoV-2 is a type of coronavirus that emerged in late 2019 and caused the global pandemic known as COVID-19. It primarily affects the respiratory system and can lead to severe illness, particularly in vulnerable individuals.

Mpro

Main protease

Mpro is a key enzyme produced by the SARS-CoV-2 virus. It plays a crucial role in viral replication by cleaving viral proteins into functional units. Inhibiting Mpro activity has emerged as a promising therapeutic strategy for treating COVID-19.

X-ray structures

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

X-ray structures are detailed 3D models of molecules created by bombarding crystallized samples with X-rays. These structures provide valuable insights into the shape and arrangement of atoms within a molecule, which is essential for understanding its function and designing drugs that target it.