RESEARCH: COVID-19
FOLDING PROJECT #14630 PROFILE

Folding@home is using computer power to study proteins from the COVID-19 virus. This helps researchers understand how these proteins work and find potential drug targets. The project includes simulations of key viral proteins like the main protease and spike protein.

CORONAVIRUS PROJECT These projects are part of Folding@home’s efforts to assist researchers around the world taking up the global fight against COVID-19.

At the time of release, this is the latest news update: https://foldingathome.org/2020/03/10/covid19-update/ These projects are CPU projects to simulate COVID-19 proteins to learn about their dynamics and function.

These supplement high-priority GPU projects of the main protease as well as the COVID-19 receptor binding domains.

All can be considered potential drug targets. Please stay tuned to https://foldingathome.org/news/ for more current updates. 14300 series

• 14328 - Coronavirus SARS-CoV-2 main protease in complex with an inhibitor N3 (PDBID: 6lu7)
• 14329 - Coronavirus SARS-CoV-2 main protease in complex with an inhibitor N3 (PDBID: 6lu7)
• 14332 - SARS coronavirus spike receptor-binding domain complexed with its receptor ACE2 (PDB: 2ajf)
• 14333 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
• 14334 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
• 14335 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
• 14336 -SARS-CoV-2 RBD domain in complex with human ACE2 receptor (PDB: 6vsb, 6acg)
• 14337 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors (100_Ligands)
• 14338 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors (100_Ligands)
• 14339 - FEP screening of potential protease inhibitors in solution (100_Ligands)
• 14340 - clone of 14332
• 14341 - clone of 14333
• 14342 - clone of 14334
• 14343 - clone of 14335
• 14344 - clone of 14336
• 14345 - clone of 14338
• 14346 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors (7 fragment hits)
• 14347 - FEP screening of protease inhibitors in solution (7 fragment hits)
• 14348 - FEP screening of protease inhibitors in solution (7 fragment hits)
• 14349 - FEP screening of protease inhibitors in solution (72_L 1-100)
• 14350 - FEP screening of protease inhibitors in solution (72_L 101-200)
• 14351 - FEP screening of protease inhibitors in solution (72_L 201-300)
• 14352 - FEP screening of protease inhibitors in solution (72_L 301-400)
• 14353 - FEP screening of protease inhibitors in solution (72_L 401-500)
• 14354 - FEP screening of protease inhibitors in solution (72_L 501-600)
• 14355 - FEP screening of protease inhibitors in solution (72_L 601-700)
• 14356 - FEP screening of protease inhibitors in solution (72_L 701-800)
• 14357 - FEP screening of protease inhibitors in solution (72_L 801-900)
• 14358 - FEP screening of protease inhibitors in solution (72_L 901-1000)
• 14359 - FEP screening of protease inhibitors in solution (72_L 1001-1100)
• 14360 - FEP screening of protease inhibitors in solution (72_L 1101-1200)
• 14361 - FEP screening of protease inhibitors in solution (72_L 1201-1300)

• 14363 - FEP screening of protease inhibitors in complex (MOONSHOT 03-23 1-500 LR)
• 14364 - FEP screening of protease inhibitors in solution (MOONSHOT 03-23 1-500 L)
• 14365 - FEP screening of protease inhibitors in complex (MOONSHOT 03-26 1-1500 RL)
• 14366 - FEP screening of protease inhibitors in complex (MOONSHOT 03-26 1501-3000 RL)
• 14367 - FEP screening of protease inhibitors in complex (MOONSHOT 03-26 3001-4500 RL)
• 14368 - FEP screening of protease inhibitors in complex (MOONSHOT 03-26 4501-5660 RL)
• 14369 - FEP screening of protease inhibitors in solution (MOONSHOT 03-26 1-1500 L)
• 14370 - FEP screening of protease inhibitors in solution (MOONSHOT 03-26 1501-3000 L)
• 14371 - FEP screening of protease inhibitors in solution (MOONSHOT 03-26 3001-4500 L)
• 14372 - FEP screening of protease inhibitors in solution (MOONSHOT 03-26 4501-5660 L)

• 14373 - FEP screening of protease inhibitors in complex (MLTN 1-100 RL)
• 14374 - FEP screening of protease inhibitors in solution (MLTN 1-100 L)

• 14375 - FEP screening of protease inhibitors in complex (MS0331 1-2264 RL)
• 14376 - FEP screening of protease inhibitors in solution (MS0331 1-2264

• 14377 - FEP screening of protease inhibitors in complex (MS0406 1-428 RL)
• 14378 - FEP screening of protease inhibitors in solution (MS0406 1-428 L)

• 14379 - FEP screening of protease inhibitors in complex (MS0406-2 RL)
• 14380 - FEP screening of protease inhibitors in solution (MS0406-2 L)

• 14381-83 - FEP screening of protease inhibitors in complex (MSBR RL)
• 14384-86 - FEP screening of protease inhibitors in solution (MSBR L)

• 14399 - FEP screening of protease inhibitors in complex (MSBR RL)

• 14600 - FEP screening of protease inhibitors in complex (72_RL 1-100)
• 14601 - FEP screening of protease inhibitors in complex (72_RL 101-200)
• 14602 - FEP screening of protease inhibitors in complex (72_RL 201-300)
• 14603 - FEP screening of protease inhibitors in complex (72_RL 301-400)
• 14604 - FEP screening of protease inhibitors in complex (72_RL 401-500)
• 14605 - FEP screening of protease inhibitors in complex (72_RL 501-600)
• 14606 - FEP screening of protease inhibitors in complex (72_RL 601-700)
• 14607 - FEP screening of protease inhibitors in complex (72_RL 701-800)
• 14608 - FEP screening of protease inhibitors in complex (72_RL 801-900)
• 14609 - FEP screening of protease inhibitors in complex (72_RL 901-1000)
• 14610 - FEP screening of protease inhibitors in complex (72_RL 1001-1100)
• 14611 - FEP screening of protease inhibitors in complex (72_RL 1101-1200)
• 14612 - FEP screening of protease inhibitors in complex (72_RL 1201-1300)

• 14613 through 14628 - FEP screening of protease inhibitors in complex (AGG_RL)
• 14630 through 14643 - FEP screening of protease inhibitors in complex (AGG_RL)

• 14645 through 14656 - FEP screening of protease inhibitors in complex (387_RL)
• 14660 through 14671 - FEP screening of protease inhibitors in solution (387_L)

• 14676 - FEP screening of 20 fragment hits from DIAMOND UK in solution

CORONAVIRUS

A contagious respiratory illness caused by the SARS-CoV-2 virus.

Coronavirus is a family of viruses that can cause illnesses ranging from the common cold to more severe diseases like Severe Acute Respiratory Syndrome (SARS) and Middle East Respiratory Syndrome (MERS). The most recent and well-known coronavirus is SARS-CoV-2, which causes COVID-19. This virus spreads through respiratory droplets when an infected person coughs or sneezes. Symptoms of COVID-19 can include fever, cough, shortness of breath, fatigue, and loss of taste or smell. Vaccination and preventive measures like mask-wearing and social distancing are crucial to protect against coronavirus infection.

COVID-19

Coronavirus Disease 2019

COVID-19, short for Coronavirus Disease 2019, is the infectious disease caused by the SARS-CoV-2 virus. This highly contagious respiratory illness can range in severity from mild symptoms to severe complications, including pneumonia and death. The global spread of COVID-19 led to a pandemic, prompting worldwide efforts in containment, treatment, and vaccine development.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

SARS-CoV-2 is the virus responsible for causing COVID-19. It is a type of coronavirus that emerged in late 2019, leading to a global pandemic. This virus primarily spreads through respiratory droplets released when an infected person coughs or sneezes. SARS-CoV-2 can infect various cell types in the human body, particularly those lining the respiratory tract, causing inflammation and damage.

Main Protease

A key enzyme involved in the replication of SARS-CoV-2.

The main protease is a crucial protein that coronaviruses, including SARS-CoV-2, use to replicate. This enzyme cleaves viral proteins, allowing them to assemble and spread within the host cell. Scientists are actively researching inhibitors that can block the activity of the main protease, aiming to develop effective antiviral drugs against COVID-19.

RBD (Receptor Binding Domain)

The part of the spike protein that binds to the human ACE2 receptor.

The RBD, or Receptor Binding Domain, is a crucial region on the spike protein of SARS-CoV-2. It allows the virus to attach to and enter human cells by binding to the ACE2 receptor. Understanding the structure and function of the RBD is essential for developing vaccines and antiviral therapies that target this interaction.

ACE2 Receptor

Angiotensin-Converting Enzyme 2

ACE2 is a protein found on the surface of many human cells, including those in the lungs and heart. The SARS-CoV-2 virus uses its RBD to bind to ACE2 receptors, allowing it to enter and infect human cells.

FEP (Free Energy Perturbation)

A computational method used to predict the binding affinity of molecules.

FEP is a powerful computational technique used in drug discovery to estimate the binding energy between a drug molecule and its target protein. This information helps researchers identify potential drug candidates that effectively interact with their intended targets.

Inhibitors

Molecules that block the activity of a protein.

Inhibitors are substances, often small molecules or peptides, that bind to proteins and prevent their normal function. In drug development, inhibitors are crucial for targeting specific enzymes or proteins involved in disease pathways. By inhibiting these targets, drugs can effectively treat various medical conditions.

Clone

A genetically identical copy of a biological entity.

Cloning refers to the process of creating genetically identical copies of a DNA sequence, cell, or organism. This technique is widely used in research, medicine, and agriculture for various purposes, such as studying gene function, producing therapeutic proteins, and generating genetically modified organisms.

Folding@Home

A distributed computing project that harnesses the power of volunteer computers to simulate protein folding.

Folding@Home is a groundbreaking initiative that utilizes the processing power of millions of volunteers' computers worldwide. These computers collectively solve complex simulations of protein folding, contributing valuable insights into disease mechanisms, drug design, and fundamental biological processes.