Physicochemical Properties in Drug Design Flashcards
What are the requirements for effective therapeutic agent?
- Good efficiency
- High specificity for the biological target
What conditions are required for high specificity?
- Surfaces must be complementary in shape
- Complementary non-covalent interactions between drug and receptor
What energy contributes to binding?
All energy
Drug + protein + solvent
Delta G = Delta H - T Delta S
Which part contributes to interraction changes?
Delta H
Delta G = Delta H - T Delta S
Which part contributes to structures changes?
T Delta S
Delta G = Delta H - T Delta S
What do structural changes include?
4 points
- Rotational
- Vibational
- Translational
- Disolvation
Disolvation included in both
Delta G = Delta H - T Delta S
What do interaction changes include?
5 points
- Electrostatic
- Induction
- Repulsion
- Dispertion
- Disolvation
Disolvation included in both
What do VDW interracitons include?
2 points
- Repulsion
- Dispertion
With regards to H bonding
What is alpha H?
Bond donor constant
With regards to H bonding
What is beta H?
Bond acceptor constant
Do the following conditions favour or disfavour complex
High H-bond acceptor and high H-bond donor
Favourable complex
Do the following conditions favour or disfavour complex
Low H-bond acceptor and Low H-bond donor
Favourable complex
Do the following conditions favour or disfavour complex
High H-bond acceptor and low H-bond donor
Unfavourable complex
Do the following conditions favour or disfavour complex
Low H-bond acceptor and high H-bond donor
Unfavourable complex
What is the main driving force for binding of a ligand to a protein?
Entropically favourable release of protein/ligand bound water