Elucidation of Pharmacological Mechanism Underlying the Anti-Alzheimer's Disease Effects of Evodia rutaecarpa and Discovery of Novel Lead Molecules: An In Silico Study.
Molecules (Basel, Switzerland) August 3, 2023 Lulu Zhang, Jia Xu, Jiejie Guo et al. 9 citations
Alzheimer's disease is a brain disease with an insidious onset and multiple factors. An in silico study of the traditional Chinese herb Evodia rutaecarpa (Wuzhuyu) found that its active compounds primarily target Alzheimer's disease rather than migraines, for which the herb is traditionally used. Behavioral experiments showed that E. rutaecarpa extract improved learning and memory impairments in AD model mice. Using pharmacology networking and molecular docking, the authors found that alkaloids in the herb bind to key nodes of AD, affecting pathways including serotonergic synapse signaling (SLC6A4), hormones (PTGS2, ESR1, AR), anti-neuroinflammation (SRC, TNF, NOS3), transcription regulation (NR3C1), and molecular chaperones (HSP90AA1). Specific compounds—graveoline, 5-methoxy-N,N-dimethyltryptamine, dehydroevodiamine, and goshuyuamide II—showed stronger binding affinities to key proteins than known preclinical and clinical drugs.