QSAR modeling of bis-quinolinium and bis-isoquinolinium compounds as acetylcholine esterase inhibitors based on the Monte Carlo method—the implication for Myasthenia gravis treatment

The Monte Carlo method was used for quantitative structure–activity relationship modeling of bis-quinolinium and bis-isoquinolinium compounds as acetylcholine esterase inhibitors for a series of 36 compounds. quantitative structure–activity relationship models were calculated with the representation of the molecular structure by the Simplified Molecular Input-Line Entry System. One split into the training and test set was examined. The statistical quality of the developed model was good. The best calculated quantitative structure–activity relationship model had following statistical parameters: r2 = 0.8097 for the training set and r2 = 0.9372 for the test set. Structural indicators defined as molecular fragments responsible for increases and decreases in the inhibition activity were calculated. The computer-aided design of new compounds as potential acetylcholine esterase inhibitors with the application of defined structural alerts was presented.