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PHA111 > Drug-Target Interactions > Flashcards

Drug-Target Interactions Flashcards

1
Q

what is cooperativity due to?

A

ligand pre-organisation / target plasticity

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2
Q

what does enthalpy-entropy compensation often lead to?

A

negative cooperativity

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3
Q

most water molecules occupying a ligand binding site are ..

A

disordered + easily displaced

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4
Q

what are PDE10 inhibitors ion interest as?

A

antipsychotics

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5
Q

charged HB are shorter than …

A

uncharged HB

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6
Q

what is the angular preference in HB dictated by?

A

acceptor atom / functional group

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7
Q

when does the acceptor ability drop?

A

when lone pair = conjugated

e.g. O atom of diphenyl ether doesn’t HB

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8
Q

when is sulfonyl useful?

A

when wanting to form HB in hydrophobic pocket

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9
Q

weak HB are …

A

longer than strong ones

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10
Q

acetyl units and iodine are roughly …

A

isosteric

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11
Q

what is halogen bonding from chlorine atoms in triclosan thought to be key in?

A

bactericidal activity

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12
Q

what is fluorine important in?

A

drug target interactions due to extreme electronegativity

results in strong dipole

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13
Q

Cl shows a greater degree of …

A

angle preference than F

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14
Q

the presence of a sigma-hole allows for what?

A

halogen bonding

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15
Q

what is the sigma-hole?

A

region of positive electrostatic potential opposite C-X bond

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16
Q

what is the sigma-hole caused by?

A

s2p2p2 electron configuration

17
Q

when halogens are positioned close to and over the pi-surface, what arrangement do they prefer?

A

perpendicular

18
Q

aromatic CH is preferred to…

A

halogen over pi-surface contact

19
Q

what does binding affinity correlate to?

A

hydrophobic surface area removed from solvent upon complexation

20
Q

what does a difference in volume allow?

A

target to retain reasonable flexibility

21
Q

describe the eg of DPP-IV inhibitors developed to treat type 2 diabetes?

A
  • inc in vol + greater hydrophobicity of F over H

- combine to produce 400 fold inc in binding compared to unsubstituted compound

22
Q

e-rich, e-poor, e-poor, e-poor aromatics are better than ….

A

e-rich, e-rich stacks

23
Q

what do ortho/para e withdrawing substituents increase?

A

hydrogen acidity + promote T stacked orientation

24
Q

extension of a methyl group will provide what?

A

better lipophilic contact

25
Q

polarisation due to oxygen promotes …

A

interaction to carbonyl + aromatic pi-surface

26
Q

electron rich groups interact with … along line of … bond

A

S

C-S

27
Q

electron poor units interact in line with ….

A

S lone pairs

28
Q

cysteine and thiol interact most significantly through …

A

H

29
Q

methionine and thioethers usually position alkyl units over aromatics instead of…

A

sulfer lone pairs

PHA111 (30 decks)

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