[JorhanPsy]

Hi there,

 this is my first ever post at chemicalforums.com!

 I have this autumn started on my undergraduates degree in biochemistry/chemistry and there is one thing that I have always wondered.

 What information about a molecules effect on the human body can be gained just by looking at that molecules structure?
 I know that MDMA for instance releases serotonin and inhibits its reuptake. Does this happen because ot is similar to serotonin in molecular structure? By comparison Fluoxetine also inhibits reuptake of serotonin, but it does not resemble serotonin at all (or at least not the the degree that MDMA does).
 Is that the reason why MDMA acts so strongly on serotonin, because of its similar structure?

 When Reading about different "Research Chemicals" on different drug forums, I have come across People who have looked at the "Research Chemicals`" molecular structure and said that because of that atoms place there og this atoms Place there, they can see that the molecule will have longer duration or more potency as opposed to whichever molecule the "Research Chemical" is derived from. Is there a way to actually see this on the structure without actually having tested the drug yet?

 What else can be gained from the molecular structure? Beyond the obvious of course!

 Thanks in advance!

[orgopete]

Re: structure-biological activity

Interesting topic, but I don't know that one can reach any simple conclusions. The examples noted can probably be predicted from the large number of drugs that have been prepared to this point. I don't think anyone could take a protein's structure and make those predictions. I'm not suggesting the variances are due to a single protein's structure. That simply complicates the problem.

From my point of view, the paradigm suggested by Pauling is one of the most useful models for predicting how drugs work. Pauling reasoned that if what an enzyme does is to catalyze a chemical reaction by being able to reduce the activation energy of that reaction. Therefore, a mimic of the transition state should be capable of binding to that enzyme.

I have always found the energetics of binding to be fascinating. If a mimic of a substrate or product should bind tightly, then why shouldn't the substrate be self-inhibitory? The Pauling model provided a rationale for enzyme turnover. What is not explained is what reaction (if any) is being catalyzed.

[JorhanPsy]

Thanks so much. I found out a lot more once I read that you replied With "structure-biological relationship". I have found many interesting articles and such on the internet because I now know what it is called.

Do you know of any books that includes SAR?
Will for instance a pharmacology textbook for use in universities Write about SAR? Maybe a organic chemistry/biochemistry or molecular biology textbook as well?

I have just started my undergraduates degree in biochemistry/chemistry at the University of Oslo, and this subject is something that I find really interesting.

[Yggdrasil]

Here's a good starting point for texts on drug discovery and medicinal chemistry:
http://blogs.sciencemag.org/pipeline/archives/2014/12/04/science_gifts_2014_books_on_drug_discovery_and_medicinal_chemistry

The blog linked above, run by a medicinal chemist at Vertex involved in drug development, is a really good read for those interested in the field.