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Samenvatting Dictaat Ontwerp&Synthese BFW2
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Ontwerp en Synthese, BFW2 | Nicky JanssenDICTAAT ONTWERP EN SYNTHESE
Bio-farmaceutische wetenschappen, Universiteit Leiden
2020-2021
Nicky Janssen
1
, Ontwerp en Synthese, BFW2 | Nicky Janssen
Inhoudsopgave
Introductie Ontwerp en Synthese……………………………………………………… 3
Thema I: Drug targets
X-ray en (cryo)EM……………………………………………………………………………… 7
Structure A2A. …………………………………………………………………………………. 13
Ligand Design…………………………………………………………………………………… 18
Thema II: Drug molecules
Organische chemie in geneesmiddelonderzoek………………………………. 23
QSAR………………………………………………………………………………………………… 33
Thema III: Drug Assessment
Concepts of interaction……………………………………………………………………. 38
Bindingsstudies………………………………………………………………………………… 42
Receptor signaling……………………………………………………………………………. 48
Thema IV: Drug Discovery
Medicinal chemisrty at the core of drug discovery…………………………… 57
Use of protein structures……………………………………………………………….… 68
Antibiotics………………………………………………………………………………………… 75
Antivirals………………………………………………………………………………………….. 80
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, Ontwerp en Synthese, BFW2 | Nicky Janssen
Introductie ontwerp & synthese
O&S: Hit à Lead optimalisatie.
Medicinal chemistry:
Het maakt niet uit op welk punt we beginnen, het process verlopt in de rondte.
Het onderzoek is altijd multidisciplinair (dus niet alleen chemie), hiervoor wordt veel samen gewerkt.
Prerequisites
1. Understand principles of medicinal chemistry:
a. Compound characteristics (physicochemical properties etc)
b. Concepts of ligand-receptor interactions
c. Experimental work (synthesis, assays)
d. Docking experiments (structure-affinity/kinetics relationship)
2. Understanding the receptor structure
a. Structural elements of A2A
b. Important amino acids and their interactions
c. Assessing value of crystal structures
3. Seeing the bigger picture (combining data)
1. G-eiwit gekoppelde receptoren
Groot deel van de medicijnen is gericht op GPCR. Ze ontvangen eiwit van buiten de cel en geven signaal door aan
binnen de cel om zo een proces aan te zetten.
- Welk eiwit bindt eraan?
- Welk G-eiwit hebben we mee te maken?
- Welke effector wordt er aangezet?
Gi inhibieert de activatie van enzym, Gs stimuleert activatie van enzym. Vervolgens kunnen er door second
messenger nog allerlei andere dingen gebeuren.
Er is nog niet altijd precies bekend hoe het werkt
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, Ontwerp en Synthese, BFW2 | Nicky Janssen
2. Ligand interacties – definitie
- Chemical properties
o Electron (polar intetaction) Sigma
o Lipophilic (pi-stacking) LogP or Pi
o Steric (spatial demand) Es
- Tpoliss-tree
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3. Adenosine A1 receptor
- One of 4 adenosine receptor subtypes: A1, A2A, A2B, A3
- Widely distributed in the body (heart, kidney, fat cells, CNS)
- Interesting drug target in atrial fibrillation
4. Ligand interactions – observation
- Pharmacological properties
o Agonims/ antagonism/ Interse agonism
o Orthosteric/Allosteric
o Affinity (Ki, CI50, hoe lager hoe beter)
o Potency/ Efficacy
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