CHE2MOC-Drug Structure Activity Relationship - Science Assignment Help

Assignment Task

Task

Background: 

Structure-activity relationships (SAR) allow us to identify the parts of a drug which are important for biological activity, and those which are not. SAR analysis involves changing the functional groups of a compound to see whether biological activity improves or not. A medicinal chemist with a good understanding of the SAR can then seek to improve the pharmacodynamic and pharmacokinetic profile of a compound.

Exercise 1: Getting to know your drug.

Each student has been assigned one of the top 50 drugs used in Australia, 2019-20.Name your assigned drug and draw its structure in the space below: 

1) What disease/condition is treated by the assigned drug?

2) If known, what is the biological target of this drug?

3) Circle the biological class that the above target belongs to: 

Nucleic acid – Carbohydrate – Lipid – Protein (Enzyme) – Protein (Receptor) – Protein (Ion channel) – Protein (transporter) – Unknown

4) Circle the biological target predicted by the largest score returned by Molinspiration program: 

5) Does the known biological target class match the Molinspiration prediction?

6) Would you expect the drug to form any of the interactions indicated below with its biological target? For each type of interaction, draw one functional group from the assigned drug which may be able to form that bond type. Leave blank if there is no suitable functional group.

Exercise 2: Changing the pharmacodynamics of a drug.

Pharmacodynamics is the study of how a ligand (drug) interacts with a biological target. Changing a functional group of your assigned drug may change how that compound will interact with its target.

Your task: Generate 3 analogues of your drug in Molinspiration. For each analogue use one of each of the strategies below, where each compound has only one functional group change compared to the original drug (if you can’t use one of the strategies, repeat another strategy);

Exercise 3: Changing the pharmacokinetics of a drug.

Pharmacokinetics is the study of how a ligand (drug) reaches a biological target. Changing a functional group of your assigned drug may effect how it will be absorbed, distributed, metabolised and excreted. 

Your task: Generate new 3 analogues of your drug in Molinspiration. For each analogue use one of each of the strategies below, where each compound has only one functional group change compared to the original drug (if you can’t use one of the strategies, repeat another strategy);

a) Considering the data, is Analogue B more or less likely to bind to the biological target predicted by Molinspiration than the assigned drug? Why do you think this may be?

b) Is Analogue B more or less hydrophobic than the assigned drug? Why?

c) Would you expect Analogue B to be orally active? Explain your reasons why. To help you keep track of the data of all 3 analogues  

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