M. Pintore et al., Protein-based alignment in 3D QSAR of 26 indole inhibitors of human pancreatic phospholipase A(2), EUR J MED C, 36(1), 2001, pp. 21-30
An automated docking procedure was applied on a series of 26 reversible and
competitive indole inhibitors of human pancreatic phospholipase A(2) (hp-P
LA(2)). X-ray data of this enzyme are not available and the structure was t
hen reconstructed exploiting its protein sequence and the crystallographic
data of a bovine pancreatic source. The docking data were used to build a t
hree-dimensional quantitative structure-activity relationship (3D QSAR) mod
el, established using the comparative molecular field analysis (CoMFA) meth
od. This model, joined to the previous one developed for the indole inhibit
ors of human non-pancreatic secretory phospholipase A(2) (hnps-PLA(2)), an
enzyme involved in inflammation processes, will allow for the selection of
new strong anti-inflammatory drugs with negligible side effects, at least a
t the level of hp-PLA(2). (C) 2001 Editions scientifiques et medicales Else
vier SAS.