In silico characterization of cytisinoids docked into an acetylcholine binding protein

Cytisine and several derivatives docked into an acetylcholine binding protein of Lymnaea stagnalis (Ls-AChBP), taken as a model of the agonist binding site of neuronal nicotinic acetylcholine receptor (nAChR). A strong correlation was found between the docking energies and experimental pIC50 values.