The Molecular docking and DFT calculations of Huperzine A and fluorinated derivatives

Huperzine A is an Acetylcholinesterase inhibitors. In this work, the effect of fluorination onthe inhibitory property of this drug was investigated by two effective theoretical methods. Atthe first, Autodock Vina [1] docked the drugs to the active site of the enzyme and the bindingaffinity of them were calculated from molecular docking methodology [2]. Then the densityfunctional theory methods were used to obtain the quantum mechanics binding energies ofHuperzine A and its fluorinated derivatives.