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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (10): 893-897    DOI: 10.3866/PKU.WHXB19981007
Structure-Affinity Relationship of lndole-Based for Phospholipase A2
Wang Ren-Xiao, Feng Ya-Bin, Lai Lu-Hua, Tang You-Qi
Institute of Physical Chemistry,Peking University,Beijing 100871
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 A new method which can estimate the binding affinity of an enzyme-ligand complex was applied to studying the indole-based inhibitors for human synovial fluid phospholipase A2.The three-dimensional structures of phospholipase-inhibitor complexes were modeled by molecular docking and energy minimization. The bindmg affinities were calculated by program SCORE. All together 12 inhibitors were analyzed .The calc The calculated IC50 values fit well with the experimentally observed values By contrast, CoMFA studies of the same series of inhibitors yielded much poorer results. From SCORE's output, the pharmacophorc of phospholipase A2 inhibitors was also derived, which is valuable for designing novel inhibitors.

Key wordsPhospholipase A2      Indole-based inhibitors      Structure-based quantittive structure activity relationship      Drug design     
Received: 24 December 1997      Published: 15 October 1998
Corresponding Authors: Wang Ren-Xiao   
Cite this article:

Wang Ren-Xiao, Feng Ya-Bin, Lai Lu-Hua, Tang You-Qi. Structure-Affinity Relationship of lndole-Based for Phospholipase A2. Acta Physico-Chimica Sinica, 1998, 14(10): 893-897.

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