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OPTIMIZATION OF A PROTOTYPE - Coggle Diagram
OPTIMIZATION OF A PROTOTYPE
different types of molecular modifications
STRUCTURE SIMPLIFICATION OR DISJUNCTIVE STRUCTURAL VARIATIONS
consists of
looking for the minimun structure responsible for the BA (find the pharmacophore) by removing the on-active parts of the structure
applied to
natural compounds
MOLECULAR ASSOCIATION
consists of
associating two or more drugs through covalent bonds to create a new drug
to have complementary activities or potentate a certain activity
MODULATING REPLICATION
consists of
systematic (with a plan) modification of different parts of the molecule
different options
homology and chain ramifications
consists of
adding or sustrating one carbon to/from the original structure
an increase in the length of a C chains means an increase in
lipophilicity
if we represents the bioactivity vs the number of C, we can find several behaviours
BA increases with the nº of C up to a maximum, then the BA decreases
highest bioactivity is seen like a plateau
when applied
must be careful with
unexpected activities
changes in activity
introducing aromatic groups to create
an antagonist
this happens
by the introduction of an aromatic group by an increase in the stability thanks to the additional hydrophobic interactions (NOT MEAN ATTRACTION INTERACTIONS)
ring opening and closing
something to consider
the more flexible the structure, the more
promiscuous (higher probability of this molecule to interact with receptors different from the therapeutic target. Not very specific)
so, to make the molecule more specific
closing rings
more rigid analogue
vinylogy
definition
when X and Y are linked one to each other through a vinyleric or polyvinyl chain, X and Y behave as I they were directly linked to each other
it fails
when the distance between two important groups or regions of the molecule is disrupted
bioisosterism