Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): Application to the design of related α7 selective ligands

► Docking anabaseine analogs into Ac reproduces experimentally-observed binding modes. ► Docking predicts that these analogs exhibit similar binding modes in Bt, Ls and α7. ► OH group of DMXBA metabolite acts as an HBD to Ac, Bt and α7, but as an HBA to Ls. ► Docking into Ls scores better than Bt and Ac, as surrogate to predict binding to α7. ► Designed related quinuclidine series show improved affinity and selectivity for α7.