Evaluation of the Key Structural Features of Various Butyrylcholinesterase Inhibitors Using Simple Molecular Descriptors.

ABSTRACT: In this study, we developed several QSAR models based on simple descriptors (such as topological and constitutional) to estimate butyrylcholinesterase (BChE) inhibition potency, pK_i (or pIC₅₀), of a set of 297 (289 after exclusion of outliers) structurally different compounds. The models were similar to the best model that we obtained previously for acetylcholinesterase AChE and were based on the valence molecular connectivity indices of second and third order (²χ^v and ³χ^v), the number of aliphatic hydroxyl groups (nOH), AlogP Ghose-Crippen octanol-water partition coeff. (logP), and O-060-atom-centred fragments (Al-O-Ar, Ar-O-Ar, R..O..R and R-O-C=X). The best models with two and three descriptors yielde

SUBMITTER: Milicevic A 

PROVIDER: S-EPMC9610766 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature