Virtual Screening and ADMET Prediction of RanBP9 Inhibitors for Alzheimer’s Disease

摘要

As the most common type of dementia, Alzheimer’s disease (AD) has affected over 44 million of people worldwide. To date, there is no disease-modifying medication that could help to reduce the key toxic peptide in AD pathogenesis, amyloid beta (Aβ), in brain. This study is aimed to identify potential therapeutic agents that targeted on BACE1-interacting protein, RanBP9, from a natural compounds library. From the virtual drug screening and ADMET prediction result, compound 9 (ZINC8299685) and compound 15 (ZINC5415832) were identified as potential therapeutic agents in this study. Both compound 9 and 15 have low binding energy to the targeted protein, which are ?8.3 and ?7.6 kcal/mol, respectively. Besides that, both of the compounds possess desirable physiochemical and pharmacokinetics properties, including drug-likeness and bioavailability. The virtual screening and ADMET prediction results indicate that this two compounds are good drug candidates, which can be further validated in laboratory experiments.