Abstract:

The composite fingerprint virtual screening was used to predicate the binding mode of autotoxin’s (ATX) inhibitor. Our results indicate that Thr209,Asp172,Tyr306,Phe210,Leu243,Leu213, and Phe274 are important residues for binding 24 inhibitors (10 lipid and lipidbased inhibitors and 14
small molecule inhibitors). We also predicted the binding mode of plasminogen activator inhibitor 1 (rPAI-1) to ATX. Under the guidance of GRAMM software, the homology modeling of macromolecule inhibitor rPAI1 showed it was docked to ATX. Through molecular dynamics simulation, we predicted the important residues Glu155 and Ala158 involved in the binding of macromolecule inhibitor rPAI-1.

Key words: virtual screening, proteinprotein docking, autotoxin (ATX)