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Citation: Huang Chang-Kang, Gao Ying, Liu Zhen-Ming, Liu Ying, Lai Lu-Hua. Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2[J]. Acta Physico-Chimica Sinica, ;2003, 19(01): 79-81. doi: 10.3866/PKU.WHXB20030118 shu

Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2

1.
State Key Laboratory for Structural Chemistry of Unstable and Stable Species， College of Chemistry and Molecular Engineering, Peking University, Beijing　100871

Received Date: 19 April 2002
Available Online: 15 January 2003

Cytosolic phospholipase A2 is consided as an important fact that will induce arthritis. We have studied the three-dimensional quantitative structure activity relationship for a series of reported pyrrolidine based inhibitors by the comparative molecular field analysis. One representative compound of the series 1a was docked onto cPLA2 (PDBcode: 1CJY) by using Dock and Autodock program to determine the most likely binding conformation to cPLA2. The strategy of all-placement search was used in the CoMFA study to give a final model with the cross-validation q2 of 0.701 and the total analysis of the CoMFA coefficients map gives insights to the design of better cPLA2 inhibitors.
- Comparative molecular field analysis(CoMFA);Cytosolic phospholipaseA2 (cPLA2);Pyrrolidine inhibitor
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