Can you see the target by the structure

This week I gave a list of  fifty drug candidates that had been selected as potential neuroprotectants for the MS-SMART trial. 

You asked me if I had a list of the structures so we could see if anything would fall out. 

Whilst it could be done and you can do it if you want just type in the name and Wiki will do it and it may help if you can put an activity to the drug name…but understanding the structure. 

First it helps if you are a chemist because they understand the language as it is not just a bond here and a bond there. They look at the structure and see shapes, entry into the CNS, the compound is brick dust and won’t dissolve in anything etc. 

Now look at the two compounds the top one binds to the CB1 and CB2 cannabinoid receptor with high affinity, the bottom one blocks the NMDA glutamate receptor . The only difference in structure is that in one the hydrogen sticks out from the screen where as the other points into the screen. So it is not always easy. Can you spot what the compounds look like…Yep Tetrahydrocannabinol.

 The substance in cannabis that gets you high. It binds to CB1 and CB2 cannabinoid receptors so there is a similarity

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  • Thank you – I asked the original question, and I am a chemist (although not a medicinal chemist by any stretch). I realize I can pull out all the structures off the web – it'll take a couple hours; I may end up doing this out of curiosity. I was hoping that the data are already pulled and perhaps included in supporting info – but no, the paper is not really focused on chemistry (understandably). I really doubt I will spot anything new by looking at the structures, I am sure many chemists already went through this exercise, but who knows, a pair of fresh eyes does not hurt.

    • I will hazard a guess that you would be the first chemist to look.The work was done in a clinical lab specializing in meta analysis with not a chemist or a biologist in sight to sort the data, as it was done empirically. Enjoy your hours but I bet there will be no commonality. I think if you did an assortment by biology you will find that many can affect nerve signalling and then there will be some glial anti-inflammatories also.

    • You are right, as usual – I did compile the list of structures (it was even faster than I anticipated), and they are all over the place. My MS brain does not see obvious patterns. Quite a few amines and other basic centers which can easily form charged species (4-aminopyridine being the simplest) – ion channels? Some lipids or their precursors. Some nucleotide analogs. Some alkaloids and the likes. Some potential antioxidants (quinones etc.). And then random representatives of everything – even aspirin is on the list. If anybody wants to take a look, I can share the list.

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