[3D-QSAR of antiinflammatory activities of 5,6-diaryl-2,3-dihydro-1-pyrrolizinone derivatives].
OBJECTIVE
To study the SARs of 5,6-diaryl-2,3-dihydrol-1-pyrrolizinone derivatives to provide information for the design of new structural compounds.


RESULTS
Three dimensional quantitative structure-activity relationship (3D-QSAR) model was constructed by Apex-3D.


CONCLUSIONS
The antiinflammatory activities of 5, 6-diaryl-pyrrolizinones were related to the global hydrophobicity and volume, the properties of the group at 1-position of pyrrolizinone ring and the two secondary sites; improved the pi-electronic density of the group at 1-position of pyrrolizinone ring and lowered the global hydrophobicity and the volume of p-substituent of the phenyl ring at 6-position of pyrrolizinone contributed to the antiinflammatory activities of the title compounds.
Zhao
L Q
LQ
Shenyang Pharmaceutical University, Shenyang 110015, China. zhaolq-98@yahoo.com.cn
Yuan
Y
Y
Hu
Y D
YD
Zhang
T
T
Zhang
S F
SF
Li
S
S
D000818:Animals; D000893:Anti-Inflammatory Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D015195:Drug Design; D005103:Expert Systems; D051379:Mice; D008968:Molecular Conformation; D015394:Molecular Structure; D011758:Pyrroles / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship
D000893:Anti-Inflammatory Agents; D011758:Pyrroles; C056664:3H-1,2-dihydro-1-pyrrolizinone