[Studied on docking of 5,6-diaryl-2,3-dihydro-1-pyrrolizinone derivatives with cyclooxygenase].
OBJECTIVE
To theoretically explore the mechanism of action of 5,6-diaryl-2, 3-dihydro-1-pyrrolizinone derivatives.


METHODS
The interactions of the compound ZZ-122 with cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) were modeled by docking method.


RESULTS
According to the binding pattern, intermolecular energy and capacity to form H-bond, it was easy for ZZ-122 to bind to COX-2 and not easy to COX-1.


CONCLUSIONS
Compound ZZ-122 may be a selective COX-2 inhibitor, which has to be confirmed by experiment.
Zhao
L Q
LQ
Shenyang Pharmaceutical University, Shenyang 110015, China. zhaolq-98@yahoo.com.cn
Hu
Y D
YD
Yuan
Y
Y
Zhang
T
T
Zhang
S F
SF
Li
S
S
D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors / Q000737:chemistry / Q000378:metabolism; D007527:Isoenzymes / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D008968:Molecular Conformation; D015394:Molecular Structure; D011451:Prostaglandin-Endoperoxide Synthases / Q000737:chemistry / Q000378:metabolism; D011758:Pyrroles / Q000737:chemistry*
D052246:Cyclooxygenase 2 Inhibitors; D016861:Cyclooxygenase Inhibitors; D007527:Isoenzymes; D011758:Pyrroles; D051545:Cyclooxygenase 1; D051546:Cyclooxygenase 2; D011451:Prostaglandin-Endoperoxide Synthases