A quantitative structure-activity relationship study of tetrabutylphosphonium bromide analogs as muscarinic acetylcholine receptors

Abstract

Quantitative structure-activity relationship (QSAR) of tetrabutylphosphonium bromide (TBPB) analogs as muscarinic acetylcholine receptors (mAChRs) was studied. A suitable set of molecular descriptors was calculated and stepwise multiple linear regression (SW-MLR) was employed to select those descriptors that resulted in the best fitted models. A MLR model with three selected descriptors was obtained. Furthermore, the MLR model was validated using the leave-one-out (LOO) and leave-group-out (LGO) crossvalidation, and the Y-randomization test. This model, with high statistical significance (R2 train = 0.982, F = 388.715, Q2 LOO = 0.973, Q2 LGO = 0.977 and R2 test = 0.986) could predict the activity of the molecules with a percentage prediction error lower than 5 %.