30 Questions
What is the purpose of AutoSite in medicinal chemistry?
To predict automated ligand binding
Which of the following methods is used to find ligands or fragments by docking?
All of the above
What is the importance of Hill slopes in High-Throughput Screening (HTS)?
To determine the binding affinity of compounds
What is the purpose of avoiding PAINS compounds in medicinal chemistry?
To prevent interference with assay results
What is the difference between Virtual Screening and High-Throughput Screening (HTS)?
Virtual Screening is used for in silico screening, while HTS is used for in vitro screening
What is the main advantage of using docking methods in medicinal chemistry?
They can predict the binding affinity of compounds
What is the function of the channel lined with hydrophobic residues in the COX-1 active site?
It provides a pathway for the substrate to access the active site from the interior of the membrane
What is the function of Arg120 in the COX active site of PGHS-1?
Binds to the carboxylate group of fatty acid substrates
What is the result of the oxidation of the heme group by ROOH in the POX site?
Activation of the COX activity
What is the role of Tyr 385 in the COX catalytic mechanism?
It interacts with the carboxyl group of the arachadonic acid substrate
What is the main function of prostaglandin-H2 synthase (COX) in the body?
To convert arachidonic acid to prostaglandin H2
What is the result of the cyclization reaction in the COX catalytic mechanism?
The formation of a hydroperoxide
What is the difference between the cyclooxygenase and peroxidase activities of COX?
Peroxidase activity involves the heme group, while cyclooxygenase activity occurs at a separate active site
What is the function of the tyrosyl radical in the COX cycle?
Abstracts the 13proS hydrogen from AA
What is the outcome of the two sequential one-electron reductions of Compound I?
Formation of the resting enzyme plus H2O
What is the rate-limiting step in the COX reaction?
The abstraction of the 13-proS hydrogen atom from arachadonic acid
What is the main difference between COX1 and COX2?
COX1 is constitutively expressed, while COX2 is inducibly expressed
Where does aspirin bind to inhibit COX activity?
COX site
What is the function of the peroxidase (POX) site in PGHSs?
It acts as a peroxide substrate to regenerate the heme Compound I
What is the function of COX1 in the body?
To protect the gastric mucosa and regulate kidney function
How many amphipathic helices from each monomer are involved in COX-1 membrane binding?
Four
What is the structural organization of COX1?
A dimeric protein with separate active sites for cyclooxygenase and peroxidase activities
What is the significance of Ser530 in the COX cycle?
It is the site of acetylation by aspirin
What is the role of COX2 in the body?
To respond to inflammation
What is the effect of aspirin on platelet COX1?
It reduces thromboxane production
What is the estimated sales of Celebrex in 2004?
$3.3 billion
What is the role of COX2 in vascular endothelial cells?
It inhibits platelet aggregation and promotes vasodilation
What is the name of the FDA-approved drug developed by Searle and marketed by Pfizer?
Celebrex
What is the consequence of altering the thromboxane:prostacyclin ratio in cardiovascular health?
It leads to myocardial infarction and death
What is the substrate for COX enzymes?
Arachidonic Acid (AA) and other fatty acids
Test your understanding of automated ligand binding prediction methods, including AutoSite, rDock, and SEED. This quiz covers the concepts and techniques used in finding ligands or fragments by docking in medicinal chemistry.
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