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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