DRUG DISCOVERY -FINDING A LEAD
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biological molecules that could serve as drug targets
lipids proteins nucleic acids carbohydrates
what is required to find lead compounds and for drug optimisation
tests
initial tests confirming the activity of a compound as a lead compound in vivo, true or false
false, they are done in vitro
in vivo
performed or taking place in a living organism
in vitro
studies conducted using components of an organism that have been isolated from their usual biological surroundings, such as microorganisms, cells, or biological molecules. in glass
IC50
used in pharmacology and biochemistry to describe the potency of a substance in inhibiting a specific biological or biochemical function by 50%. it simply refers to the half-maximal inhibitory concentration
sources of a lead compound
The Natural World The Synthetic World The Virtual World
lead compound
a molecule that exhibits a desired biological activity and is used as the foundation for the development of new drugs. it is used as the starting point for drug design and development
properties of lead compounds
potency, selectivity for the target, and favourable pharmacological properties.
what are some methods of identifying lead compounds
FBLD(fragment based lead discovery) High Throughput screening Very high throughput screening NMR screening
what are some methods used to determine the molecular structures of lead compounds
Elemental analysis Molecular weight Mass spectrometry Infrared spectroscopy NMR spectroscopy X-ray crystallography
methods for isolating and purifying lead compounds
Solvent-solvent extraction Chromatography Crystallisation Distillation
chromatography
a versatile technique used for separating mixtures based on the differential distribution of components between a stationary phase and a mobile phase.
X-ray crystallography
a widely used method for determining the three-dimensional structure of a crystalline material, including organic compounds.
HTS
a method used to rapidly test large libraries of compounds for their ability to interact with a target. It allows for the screening of thousands to millions of compounds in a relatively short time
VHTS
involves the use of computational methods and virtual screening to predict the potential binding affinity of large databases of compounds with a target protein.
FBLD
an approach used in drug discovery to identify small, low-molecular-weight fragments that bind to a target protein. These fragments serve as starting points for developing lead compounds.
the aim of structure activity relationships(SAR)
Identify which functional groups are important for binding and/or activity
method for testing the SAR of a compound
Alter, remove or mask a functional group Test the analogue for activity If in vitro activity drops, it implies group is important for binding activity
analogue
a compound that is structurally similar to another compound but may differ in certain key aspects, example it might have a different functional group
pharmacophore
a three-dimensional arrangement of chemical features within a molecule that are essential for its biological activity at a receptor or enzyme