Attempts by myself and others to have at least a little impact on the COVID-19 pandemic.
If you want to help, just say.
If you want to use some of the info, that's fine. The license is very generous.
Find common substances that are already widely in use, and generally safe, that might be effective against SARS-CoV-2.
Please don't take the information here as advice to do - or not do - anything.
This virus is apparently NOT airborne, but it can aerosolize, and it is a respiratory virus. So, I'm looking at ways to attack from the air. Anything you can do to reduce the live virions in or near your body just gives your immune system that much less to do. It is possible to buy disinfectant spray for surfaces, but you can't inhale it or spray it into your lungs/sinuses/mouth.
But, maybe there are things that we already inhale safely that are damaging to the virus.
It seems unlikely that the perfect substance (or mixture) might be found, but maybe there is something that will merely slow the virus a little. Even that is useful.
To that end, the plan is:
- Study relevant binding sites as represented in structures deposited in the wwPDB (https://rcsb.org).
- Consider volatile components in common herbs, spices and such because these compounds are already inhaled safely by many people.
- Find among these candidates that might fit into the binding pocket. If they fit very well, it is possible they might jam up the works, so to speak, for the virus, and cause it not to function well. A compound like this is called an inhibitor.
- Using chemical intuition and the poses of known bound ligands as a guide, place the putative inhibitors into the various binding pockets of SARS-CoV-2. Although it is possible to use docking programs, I'm trying the virtual reality software from Nanome (https://nanome.ai).
- Once I get some possible structures, I will run simulations to see if any of the compounds stay in any of the binding sites. Those that stay might possibly be inhibitors.
- No matter what natural substance I choose, someone, somewhere, will be sensitive and/or allergic to it. So, I hope to find a collection of substances.
- The delivery method is not immediately obvious. Sachet masks? Scented candles? Essential oil diffusers? Potpourri? Incense?
- There is no guarantee that a high enough dose can be put into the air a person breathes without endangering the person.
The big important problem: Results here might get misused. Please don't do that.
- Until there have been scientific, controlled studies, any suggestions made here are not to be taken as fact.
- This means that I can't say "use this" because I don't know if any particular thing will help or not.
Please don't take the information here as advice to do - or not do - anything.
I'm trying to help. Please don't make me regret that.
- It is entirely possible that some of these compounds I'm considering are lethal to the virus, but that they don't work by the methods I'm considering. I'm considering inhibition because that's what I already know how to do.
- The proper method for modeling this sort of system is not obvious. For example, I don't know the structural properties of an aerosol drop that contains a virion. How large? How many virions/waters per drop? Are there other molecules? I'm doing what I can quickly. It won't be perfect.
I am not a physician. I am also not a biochemist, though I have learned a lot of biochemistry as a side-effect of my job.
I am an academic Doctor. That is, I have a PhD in Chemistry and very significant experience in computational chemistry with strong emphasis on glycobiological contexts.
Here's a Google Scholar search on me:
https://scholar.google.com/scholar?hl=en&as_sdt=0%2C11&q=b+lachele+foley&oq=
I'm doing this because I can. The more scientists who do something, the more likely we will find something useful. To not try feels unethical to me. I don't have high hopes for this going anywhere, but it's worth a shot.
I think so. My collaborator, Jim, has been collecting scientific studies showing anti-viral activity of various essential oil components. Go look down in the Literature folder for more info.
If you go look, you will see that the mechanisms aren't as detailed as would be desired by someone doing the work I'm doing. But, they show that there is a possible effect.
One way to start figuring out the mechanism is just this - put the compounds into the various parts of the virion and see what happens. That's what I'm doing, in the way that I know how.
The main other right now is Jim Grimes, an old friend. He is helping me find relevant literature and information regarding price and availability for the compounds.
This began as a side-project for me and was mostly self-funded. It's not what I normally get paid for, though my boss knew I was doing it. But, recently, the NIH requested that scientists prioritize COVID-19 research. So, now it has become my job to do this sort of thing - and to ensure that others can do their research whenever I can.
I bought the VR software and headset myself. I'll still try to run the simulations on my laptop, but I will take up unused cores at work when I can. Others at work are also working on COVID-19, and my project is less computationally demanding, so they get first dibs.