Docking evaluations and accuracy of results are based on the scoring function utilized by softwares. MoleGro Virtual Docker 6.0, utilizes MolDock scoring function, a modified piecewise linear potential scoring method. Some selective bio-flavonoids were investigated for its activity against BACE-1. The ligands were designed computationally and their geometry has been optimized using MOPAC. Those energy minimized ligands were docked against the crystal structure of BACE1. Most of the polyphenolic compounds used for evaluation showed mol dock score range between -20.00 to -148.00 kj/mol. When comparing with the reference standard, these ligands showed better binding affinity. Binding site analysis also revealed the access of ligands on active site of the enzyme with high fidelity.
