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Medicinal chemistry > Cano content L1-5 > Flashcards

Cano content L1-5 Flashcards

(78 cards)

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1
Q

Define Hit

A

Primary active compound with non-promiscuous binding properties, exerting a certain threshold value in a particular assay

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2
Q

Define validated hit

A

Characteristic authentic sample of a hit compound with confirmed in a multi-point activity determination

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3
Q

Define lead

A

Prototypical chemical structure demonstrating activity and selectivity in a pharmacological or biochemically relevant screen

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4
Q

What is pharmacokinetics

A

How does the body interact with the drug - what happens to a drug once administered to a patient
ADME and bioavailability and lipinski rule of 5

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5
Q

What do the letters in ADME stand for

A

Absorption
Distribution
Metabolism
Excretion

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6
Q

What is pharmacodynamics

A

How does the drug interact with the body.
Looking at structures of proteins and amino acids

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7
Q

Describe absorption

A

Passage of the drug from its site of admission into the general circulatory system after enteral administration

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8
Q

How do drugs administered orally get absorbed

A

Drugs administered orally must be absorbed through the lining of the stomach or intestines to reach the blood supply

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9
Q

What is a barrier which may prevent of absorption

A

cell membrane of epithelial cells lining the GI track

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10
Q

Describe the cell membrane

A

The cell membrane is a phospholipid bilayer which acts as a hydrophobic barrier to the passage of water, ions and polar molecules.
Hydrophilic head with hydrophobic tail

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11
Q

Describe what a drug must be to be absorbed

A

the main structural properties of a drug governing its good absorption from the GI tract are its aqueous solubility and the balance between its polar (hydrophilic) and non-polar (hydrophobic) groups.
Drug needs to be lipid soluble and water soluble

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12
Q

Why does a drug need to be lipid soluble

A

To pass through the cells lining the gut wall, a drug must be able to dissolve in the hydrophobic centre of the cell membranes

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13
Q

Why does a drug need to be water soluble

A

The drug also has to be water-soluble if it is to dissolve in the gut and the blood

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14
Q

What is drug bioavailability

A

Drug bioavailability is the fraction of a drug that is successfully absorbed into the systemic circulation

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15
Q

Outline what distribution is

A

Transport of the drug from its initial point of administration or absorption to its site of action. The main route is through the circulation of the blood. Once in the blood stream, distribution of a compound is rapid

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16
Q

What are drugs transported as

A

Drugs are transported as either a solution of drug molecules or bound to the serum proteins (i.e. albumins)

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17
Q

Describe how drugs are distributed around the blood supply

A

Via arteries, veins and capillaries
The drug is rapidly distributed throughout the blood supply but not evenly around the body

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18
Q

Describe how drugs are distributed to tissues

A

Drugs are rapidly distributed to tissues and organs since they can freely pass through pores in the capillary walls to reach surrounding aqueous fluids

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19
Q

why do drugs need to enter indivifual cells and how do they do thos

A

Many drugs have to enter the individual cells of tissues since their molecular target is contained within
These drugs need to be hydrophobic enough to pass through the cell membrane

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20
Q

Describe how drugs are distributed through the blood-brain barrier

A

Formed by the small gaps between fhe endothelial cells that line the capillaries of the brain
The drug must pass through an endothelial cell, cross the cell and exit by passing across a second membrane
Difficult for polar substances

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21
Q

Describe metabolism in terms of drugs

A

Biotransformation of the drug in the body so they can be eliminated more easily. Modification occur mainly in the liver to facilitate elimination. Conversion of lipid soluble substances to water soluble ones.
chemical alteration

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22
Q

Describe excretion

A

Process by which unwanted substances are removed from the body

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23
Q

Describe excretion/elimination in the lungs

A

some inhaled compounds are exhaled without being absorbed. rate of elimination of volatile compounds depends on solubility in blood, rate of respiration, and blood flow to the lungs

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24
Q

Describe excretion/elimination in the kidneys

A

renal excretion as urine
some toxins are reabsorbed usually by passive mechanisms

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25
Describe excretion/elimination in the liver
Liver hepatic excretion as bile More than 200 foreign compounds have been detected in bile
26
What are the minor routes of excretion/elimination
Breast milk, saliva, sweat
27
What is lipinski rule of five
rule of thumb to predict if a compound has chemical and physical properties that would likely make it an orally active drug in humans. The rule describe molecular properties important for a drugs optimum pharmacokinetics in the human body
28
What are lipinskis rule of five
*No more than 5 hydrogen bond donors (N or O atoms with one or more H atoms) *No more than 10 hydrogen bond acceptors (N or O atoms) *Molecular weight < 500 g.mol-1 *Partition coefficient log P < 5
29
What is an amino acid
A molecule containing both amine and carboxyl functional groups - in water is a z witter ion
30
Describe the primary structure of a protein
Amino acid sequence
31
Describe the secondary structure of a protein
Regularly repeating local structures stabilised by hydrogen bonds. The most common examples are the alpha helix and the beta pleated sheet
32
What is the tertiary structure of a protein
Overall shape of a single protein molecule.
33
What is the quaternary structure of a protein
shape or structure that results from the interaction of more than one protein molecule
34
What are receptors
Receptors are specific areas of certain proteins that are usually embedded in the cell membrane
35
What is a ligand/substrate
The chemical agent that binds in the binding domain
36
What happens when a drug binds to a receptor
The binding of a drug to a receptor either inhibits the action of the receptor or stimulates the receptor to give the physiological responses of the action of the drug
37
What are agonists
Drugs that bind to a receptor and give the same similar response to that of the endogenous ligand
38
What are antagonists
Drugs that bind to a receptor and do not cause a response are termed antagonists
39
What is the biological activity of the receptor related to and what is it measured by
Biological activity is related to the affinity of a drug for the receptor. It is measured by KD the dissociation constant at equilibrium
40
What are the three major types of chemical forces
Covalent Electrostatic Hydrophobic
41
Describe covalent bonds in terms of drug receptor interaction
The strongest type of bond - irreversible link between the drug and the receptor.
42
Describe ionic interactions in terms of drug receptor interactions.
The strongest type of non-covalent bond - attraction of ions with opposite charges
43
Describe ion-dipole interactions in terms of drug receptor interactions.
Attraction between an ion and the partial charge of a dipole of the opposite polarity
44
Describe dipole-dipole interactions in terms of drug receptor interactions.
A partially positive atom in a dipole is attracted to a partially negative atom in another dipole
45
Describe hydrogen bonds in terms of drug receptor interactions.
Dipole-dipole interaction where one of the constituents is a hydrogen attached to a heteroatom
46
Describe charge-transfer complex in terms of drug receptor interactions.
Lone pair of electrons "shared" with a neighbouring group that has considerable pi character
47
Describe van der waals forces in terms of drug receptor interactions
One carbon in a chain approaches another carbon on a neighbouring chain, causing an induced dipole. These opposite partial charges then attract one another
48
Describe hydrophobic effect in terms of drug receptor interactions
When two alkyl chains approach one another, water is excluded from the space in between them, resulting in an increase in entropy, and thus a decrease in energy
49
What are enzymes and what do they do
Typically are large proteins. Long, linear chains of amino acid that fold to produce a 3D product. Act as catalysts for almost all the chemical reactions that occur in all living organisms
50
What is an enzymes name based on
The name is based on, what if reacts with and how it reacts. Add -ase to the ending
51
What are the 6 major types on enzymes
Oxidoreductases Transferases Hydrolases Lyases Isomerases Ligases/ synthases
52
What does oxidoreductases do
Oxidoreductases – catalyse a redox reaction
53
What does transferases do
Transferases – transfer a functional group
54
What does hydrolases do
Hydrolases – cause hydrolysis reactions
55
What does Lyases do
Lyases – break C-O, C-C or C-N bonds
56
What do Isomerases do
Isomerases – rearrange functional groups
57
What do ligases do
Ligases (synthases) – join two molecules
58
What is an active site
The active site of an enzyme (E) is usually a cleft or pocket where chemistry takes place
59
What is a substrate
A molecule that binds in the active site and is acted upon by the enzyme is called a substrate (S)
60
What amino acids are most often used to form active site
Serine, histidine, arginine, cysteine, lysine, aspartame and glutamate
61
Describe allosteric activation
If the allosteric activator binds to the enzyme at the regulatory site, the shape of the active site changes so that it can bind its substrate
62
Describe binding specificity
Most enzymes will only act on a specific functional group in groups of structurally similar compounds of similar size. Some enzymes are selective because catalyse reactions involving one particular compound. Some enzymes only catalyse one type of reaction on a large numbers of different substrates with the same functional group.
63
Why are enzymes often stereospecific
Enzymes are often stereospecific because they can form asymmetric active sites
64
How do catalysts impact rate acceleration
Catalysts stabilise the transition state relative to the ground state. This decrease in activation energy is responsible for the rate acceleration that results
65
What is the role of a catalyst
The role of a catalyst is to decrease the energy of activation of a reaction
66
What are the 6 types of mechanisms what an enzyme can utilise to catalyse the conversion of the substrate to the product
Approximation Covalent catalysis Acid-base catalysis Electrostatic catalysts Desolvation Strain or distortion
67
Describe approximation
The enzyme serves as a template to bind the substrates so that they are close to each other in the reaction centre
68
What does approximation do
- brings the substrate into contact with the catalytic group or with other substrates - correct orientation for bond formation - Freeze the translational and rotational motion
69
Describe covalent catalysis
Enzyme and substrate become linked in a covalent bond at one or more points in the reaction pathway. The formation of the covalent bond provides chemistry that speeds the reaction
70
Describe acid-base catalysis
A proton is transferred in the transition state
71
What are the two main types of acid base catalysis
Specific acid-base catalysis General acid-base catalysis
72
What is specific acid-base catalysis
If catalysis only occurs either by H3O+ or OH- it is specific acid base catalysis. Reaction rate is determined by the pH, not the buffer concentration
73
What is general acid-base catalysis
General acid-base catalysis involves acids and bases other than H3O+ and OH- (such as active site acid/base groups). Reaction rate determined by the buffer concentration at constant pH
74
Describe electrostatic catalysis
Involvement of charge enzyme functional groups in stabilising otherwise unstable intermediates in the chemical mechanis
75
Describe Desolvation
When the substrate binds to enzyme, water is excluded from the active site
76
What does Desolvation do
This exposes the substrate to a non aqueous media. The active site can more effectively participate by electrostatic catalysis (electrostatic interactions are much stronger in non aqueous environment) Also lowers the entropy of the substrate
77
Describe strain or distortion
When a substrate binds to an enzyme, it may induce a conformational change in the active site to fit to a transition state Frequently, in the transition state, the substrate and the enzyme have slightly different structure (strain or distortion) and this increase the reactivity of the substrate
78
Describe what the value of the dissociation constant Kd means for the drug-receptor interactions
the smaller the Kd the better the drug receptor interaction

Medicinal chemistry (5 decks)

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