Submission Details

Design Rationale:

I'm looking for common, inexpensive, widely available compounds, preferably volatile, that humans already safely inhale, and, if possible, enjoy inhaling, that might also be harmful to the virus. I have quite a list of possibilities. These two are components of lavender and eucalyptus. They definitely fit into the binding site. I haven't had time yet to do simulations to see if they stay in the binding site. I'll work on that next. Complete details of my work are here: https://github.com/Lachele/SARS-CoV-2 I also plan to check all the other possible binding sites on the virion's surface.

Other Notes:

These compounds are probably cheap and easy to obtain. But, I realize that your methods might not work well with volatiles. If you happen to be able to test them, I will be very curious to know the result. I didn't take inspiration from your fragments, mostly because of the short time. I did take a little inspiration from the ligand bound in PDB structure 6lu7. I doubt that my current poses are good. I've attached coordinates for eucalyptol. You can find more in the 6_Bound_Coordinates folder at the GitHub site. I will add more as I go. I will also begin doing MD simulations to test binding. I used Nanome to generate the initial bound poses.

Inspired By:

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