Comparative molecular docking studies of EGCG with SHaPrPC

Epigallocatechin gallate EGCG is a naturally occurring alkaloid found in green tea It has been shown to bind with nanomolar affinity to the monomeric prion protein and induce conformational instability A better understanding of the specific molecular interactions that impart this strong interaction and molecular rearrangement are of interest for the development of ligands that possess both high affinity yet impart stabilizing effects Recently it has been demonstrated that molecules with such characteristics reduce PrPsc titers in both in vitro and ex vivo experiments To gain structural insights into EGCG s effect on the monomeric prion protein PrPc comparative molecular docking studies of EGCG was performed against SHaPrPC using MOE Sybyl and FlexX software docking programs These results show that the side orientations of Tyr and Tyr play an important role in binding of EGCG near the amylome region motif between loop and helix