In-silico virtual screening approaches and molecular dynamics simulation of quercetin derivatives for novel anti-Alzheimer drug candidates: Computational biology

Alzheimer's disease (AD) is a worldwide significant challenge in aging population. Butyrylcholinesterase (BuChE) is an enzyme target for developing drugs against AD. The present in-silico study was to identify the natural compounds (Quercetin and its derivatives) as potential with BuChE inhibitors. To discover novel BuChE inhibitors, virtual screening via drug-like ADMET filters, 2D-QSAR modeling analysis, molecular docking investigation to identify the best binding energy. The best hits encounter molecular dynamics simulation. First, 2D QSAR and drug-like ADMET properties were applied to screen the natural compounds (Quercetin and its derivatives). Further, based on drug likeness virtual screening, molecular docking was done. The best hits based on interaction pattern, calculated activity undergo molecular simulation. Based on these studies, 7 compounds exhibit binding energies comparable to reference drug. Finally, 8-prenyl Quercetin emerged the best binding energy score -10.4 kcal/mol showing good interaction with targeted receptor and stability during simulation studies.