Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking, and molecular dynamics simulations.

ABSTRACT: Unsaturated ketone derivatives are known as monoamine oxidase B (MAO-B) inhibitors, a potential drug target for Parkinson's disease. Here, molecular modeling studies, including 2D-QSAR, ADMET prediction, molecular docking, and MD simulation, were performed on a new series of MAO-B inhibitors. The objective is to identify new MAO-B inhibitors with high inhibitory efficacy. The developed 2D-QSAR model was based on the descriptors of MOE software. The most appropriate model, using the partial least squares regression (PLS regression) method, yielded 0.88 for the determination coefficient (r²), 0.28 for the root-mean-square error (RMSE), and 0.2 for the mean absolute error (MAE). The predictive capacity of the generated model was evaluated by internal and external validations, which

SUBMITTER: El Aissouq A 

PROVIDER: S-EPMC10503977 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature