Course Notes (lecture, textbook, and various sources) for CHEM0033 - Principles of Drug Design
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Course
CHEM0033 - Principles of Drug Design (CHEM0033)
Institution
University College London (UCL)
These set of notes contains all that you might need to know for the first half of the CHEM0033 course at UCL. This is an FHEQ Level 6/Level 7 course in organic chemistry. Content is taken from lecture notes, readings, and textbooks.
Topic 1: introduction to medicinal chemistry - topic 2: drug physiology and optimisation of biopharmaceutical properties - topic 3: drug-likeness
Subjects
drug design
pharmacokinetics
pharmacodynamics
ligands
drug discovery
bioassay
metabolism
bioavailability
enzymes
transporters
binding
bonding
Written for
University College London (UCL)
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CHEM0033 - Principles of Drug Design (CHEM0033)
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PRINCIPLES OF DRUG DESIGN
INTRODUCTION TO DRUGS Objective of Drug Discovery Entropy
Changes in Drug Binding NON-COVALEN
Drug Definition Design small and simple molecules to solve Entropy of the protein and the ligand is Types of Non-C
DRUG -
>
compound that interacts with a biological multiple , extremely complex problems reduced as binding induces order
system to produce a desired biological effect Entropy of water is increased as ordered
↳
Recreationally : taken for its narcotic or Potential Benefits of Combination Therapies water in the binding site is released to bulk
stimulating effects typically illegally
,
1) Enhanced efficacy (synergistic effects
2) Reduced side effects (frequency diversity
, , Summary of Thermodynamic Effects
Selective Toxicity severity
Many drugs are effective since they are toxic to the 3) Prevention of drug resistance
problem cells but not to
, normal/endogenous cells 4) Managing complex conditions
or healthy cells 5) Tailored treatment regimens
↳ ST to microbial cells but not mammalian cells 6) Delaying disease progression
↳ ST to
concer cells but not healthy cells 7) Optimising existing therapies Changes in enthalpy and entropy across the
whole system (protein ligand , , water) affect Nature of
Hydro
Therapeutic Index Exertion of Biological Effect binding affinity Bond between e
Ratio of a drug's undesirable effects with respect to Drugs work by binding to macromolecules Makes the accurate
↳
prediction of binding donor , HBD) an
↳ prevent
its desirable effects or modify interactions of affinity extremely challenging
4 Therapeutic index = ↑ Safety of drug macromolecules with other molecules or by
↳
Large safety margin between beneficial and modifying the target shape/conformation Hydrophobic and Hydrophilic Effects
Toxic closes Drugs can also change signalling processes, Displacing water in hydrophobic regions is
Therapeutic index compares the drug
close levels that operate by immunomodulation, or
modify favourable
↳
lead to toxic effects in 50 % of cases studied to the replication/transcription patterns of DNA primarily entropic cost some
groups ca
↳ Not ↳ For
dose levels leading to maximum therapeutic effect in breaking any polar interactions to protein example
↳ When these
50 % of cases studied key Drug Targets Displacing water in
hydrophilic regions is more
g
li
↳ Does not
account for any toxic effects associated 1) Non-membrane proteins difficult bind to one
with chronic use 2) Membrane-associated proteins/enzymes ↳
Entropic benefit
↳
3) G-protein coupled receptors (GPCRs) enthalpic cost of desolvation -
breaking polar Strength ofHydro
Effect of Dose on Behaviour 4) Receptors interactions between water and protein Moderately stron
To achieve ↳
Any compound classed as a drug can have adverse 5) lon channels an overall energetic benefit (for HBD Strength
& HBA
effects 6) solute carriers and transporters binding to occur) ,
the formation of new strength
↳ These effects depend on the close interactions is required ,
which are strong
THERMODYNAMICS OF DRUG BINDING enough to compensate for desolvation
key Properties of an Ideal Drug Enthalpy Changes in
Drug Binding
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