Molecule structure and its effects on the human body

[JorhanPsy]

Hi everyone!

What information about a molecules effect on the human body can be derived by only looking at the molecular structure?
Not including the obvious ones like molecular weight, geometry and so on.

Is there any way to predict how a molecule will act in the body? What kind of receptors it will act upon and such.

 

[serotonin2A]

You can make an educated guess based on the degree of similarity to other molecules with known pharmacology/effects.

It is also possible, using a computer model, to try and predict if a molecule will interact with a particular biomolecule (such as a receptor, an enzyme, or DNA). But that only provides a limited amount of information about what a molecule might do in vitro, let alone in vivo.

 

[JorhanPsy]

You can make an educated guess based on the degree of similarity to other molecules with known pharmacology/effects.

It is also possible, using a computer model, to try and predict if a molecule will interact with a particular biomolecule (such as a receptor, an enzyme, or DNA). But that only provides a limited amount of information about what a molecule might do in vitro, let alone in vivo.

Ok, so if a molecule looks alot like serotonin one can be pretty sure it would act on serotonin in vivo then? But not which receptors of course?

I am just really fascinated by how a molecule act upon receptors for instance in vivo. Thanks so much for the reply.

 

[serotonin2A]

Ok, so if a molecule looks alot like serotonin one can be pretty sure it would act on serotonin in vivo then? But not which receptors of course?

I am just really fascinated by how a molecule act upon receptors for instance in vivo. Thanks so much for the reply.

Enough of the structure-activity relationships are known that it may be possible to predict what serotonin receptors a ligand will bind to, with reasonable certainty. It depends on what structural features are present, and how much overlap there is between the ligand and previously sampled chemical space. In general, the closer the structure of the ligand is to serotonin, the more likely it is to bind non-selectively to serotonin receptors.