Transcript masseychem.weebly.com

D.9 Drug Design
By: Cam Van Sant, Austin Lassetter, and Lord McAustin Bon Kcarschen
D.9.1 Compound Libraries
•
•
•
Information derived from synthesis
reactions stored for future reference
for multiple compounds
Used for finding lead compounds
(compound thats shows desired effect
in drugs)
Useful for quick, efficient
identification for compounds
D.9.2 Combinatorial Chemistry
•
•
•
Produces a large number of compounds in a single
process
Reactions occur on insoluble resin beads, a process
known as solid-phase chemistry
Uses the mix and split method
Mix and split method
D.9.2 Parallel Synthesis
•
•
•
Produces focused and less diverse libraries
Involves the synthesis of a highly reactive
intermediate, then its subsequent reactions with a
number of different reagents
The teabag procedure suspends porous bags of resins
in the reagents in order to achieve synthesis
Parallel Synthesis
D.9.3 Computer use in drug design
•
High-throughput screening (HTS)
Uses robotics and micro-scale chemistry
o Involves reactions between a large number of
compounds against a large number of targets
o measures effects such as colour change or
displacement of radioactively-labelled ligand
o Able to run 100,000 tests a day
o
D.9.3 BOINC
•
•
•
•
Berkeley Open Infrastructure for Network Computing
Real time drug designer
It rotates proteins to find optimal configuration
Hopes to lead to quicker drug development to find
proteins curing malaria, HIV and Aids, and to help in
cancer research
D.9.3 Computer use in drug design
•
Computer-aided design (CAD)
o Uses molecular modelling software
 Analyses interactions between the drug and its
receptor site
 helps to design molecules that give optimal fit
○ Uses 3-D pharmacophore to predict most likely 3-D
structure.
D.9.4 Polarity and Solubility
•
Drugs can be modified to increase solubility by adding
an ionic salt to the molecule to make it more polar.
o Drugs that are more polar dissolve more readily,
which allows them to be distributed to their
destinations more efficiently.
Aspirin vs. Sodium Salt of Aspirin
•
The sodium salt of Aspirin is more soluble than the
aspirin compound, which allows it to dissolve more
readily. This allows the sodium salt to be distributed
to its destination more efficiently.
D.9.5 Use of chiral auxiliaries
•
•
Usually only one of the enantiomers give the desired
effect for the drugs and medicine.
Chiral auxiliaries give the ability to block off one
reaction site, forcing the reaction to occur for the
desired enantiomer.
•
•
Specific drug examples
for chiral auxiliaries
Used for the production of Taxol, which has 11 chiral
carbon centers and requires extremely sophisticated
routes.
Video
•
http://goanimate.com/videos/0fexyZKUm3
rE?utm_source=emailshare&refuser=04QaRg
rdxPf8