Lol. What did you think about the computer modelling they used to isolate these 2 compounds as interacting? I haven't come across that before. I thought you might be more familiar with it.
Docking models are pretty common for looking at whether a small molecule can fit into an enzyme active site. They basically just use a protein crystal structure and try to see how many different geometric conformations they can find to make something fit. They are sort of "hand-wavey" but are a good first step to seeing whether an interaction is possible. The researchers here did it right, they saw something interesting by the docking model, then actually went and looked directly at binding (by competition assays) for the pesticides to the melatonin receptor.
Cool. It is a while since I have done research and in those cases it was usually the latter stages so all this kind of thing I suspect had already been done by then - I suspect the simulations will only continue to get more advanced via Moore's law (assuming it holds out).
It was an interesting article, and a bit concerning. For anyone reading here also check out @thecryptofiend's post:
https://steemit.com/health/@thecryptofiend/two-commonly-used-pesticides-may-be-interfering-with-melatonin-and-causing-disease
They say, great minds think alike.
Lol. What did you think about the computer modelling they used to isolate these 2 compounds as interacting? I haven't come across that before. I thought you might be more familiar with it.
Docking models are pretty common for looking at whether a small molecule can fit into an enzyme active site. They basically just use a protein crystal structure and try to see how many different geometric conformations they can find to make something fit. They are sort of "hand-wavey" but are a good first step to seeing whether an interaction is possible. The researchers here did it right, they saw something interesting by the docking model, then actually went and looked directly at binding (by competition assays) for the pesticides to the melatonin receptor.
Cool. It is a while since I have done research and in those cases it was usually the latter stages so all this kind of thing I suspect had already been done by then - I suspect the simulations will only continue to get more advanced via Moore's law (assuming it holds out).