Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (01): 79-81.doi: 10.3866/PKU.WHXB20030118
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Huang Chang-Kang;Gao Ying;Liu Zhen-Ming;Liu Ying;Lai Lu-Hua
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Abstract: 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.
Key words: Comparative molecular field analysis(CoMFA), Cytosolic phospholipaseA2 (cPLA2), Pyrrolidine inhibitor
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 Phys. -Chim. Sin., 2003, 19(01): 79-81.
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URL: http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB20030118
http://www.whxb.pku.edu.cn/EN/Y2003/V19/I01/79
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