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Module 3A (SARS) - Coggle Diagram
Module 3A (SARS)
Drugs produce effects by binding to biomolecules
Enzyme inhibitor
Drugs bind to target using non-bonding interactions
Electrostatics
often the strongest non-covalent interaction
strength depends on surrounding environment (stronger in hydrophobic)
non-directional
Location is important (solvent exposed = weak) (inside hydrophobic pocket = strong)
like dissolves like
H bonding
moderately strong
strength depends on surrounding environments (stronger in hydrophobic)
DIRECTIONAL (X-H points to axis of LP acceptor)
Dipole-dipole
moderate strength
strength depends on surrounding environment (stronger in hydrophobic
carbonyl groups = strong EWG
Van der Waals
relatively weak
strength depends on surface area (increases proportionally)
important in many binding pockets
lipophilicity can significantly improve the potency of drugs
De-solvation
when water molecules are stripped away from binding site as the drug enters (requires energy)
drug potency depends on eq. between drug dissolved in water and drug bound in protein
potency: measure of [ ] of drug required to achieve an effect
pattern of non-bonding interactions gives selectivity
Agonist
Antagonist
Modulator
Structural effects
Optimizing binding of drugs to biomolecules
Structure Activity Relationships (SAR)
Make structural changes to a molecule
Measure the potency
relate the effect to the structural change
use this info to design the next compound to test
Structure Property Relationships (SPR)
make structural changes to a molecule
measure various properties of the molecule
relate the effects to the structural change
use this info to design the next compound to test