Integrating Network Pharmacology and Molecular Docking to Uncover Neuroprotective Phytochemicals From Symplocos racemosa Roxb. in Mitigating Alzheimer's Disease
TL;DR
Findings position SRR as a hypothesis‐generating source of multi‐target candidate molecules and provide a prioritized framework for experimental validation in AD.
Abstract
Alzheimer's disease (AD) is a multifactorial neurodegenerative disorder characterized by complex pathological mechanisms that limit the efficacy of conventional single‐target therapies. This study aimed to systematically explore the neuroprotective potential of phytoconstituents from Symplocos racemosa Roxb. (SRR) using an integrated computational approach combining network pharmacology, ADMET profiling, toxicity prediction, pathway enrichment, and molecular docking. Four bioactive compounds, oleanolic acid, betulinic acid, 19α‐hydroxyasiatic acid, and β‐sitosterol, were identified based on drug‐likeness and pharmacokinetic criteria. These compounds generally showed favorable pharmacokinetic profiles, although some deviations from Lipinski's criteria were observed. Network pharmacology analysis revealed 142 overlapping targets between SRR and AD, indicating a multi‐target therapeutic potential. Protein–protein interaction analysis identified major hub genes, including TNF, IL6, MAPK3, ESR‐1, and PPARγ, which are implicated in neuroinflammation, oxidative stress, apoptosis, and metabolic dysfunction. Functional enrichment analyses demonstrated significant involvement of these targets in key biological pathways, including inflammatory signaling, steroid hormone response, and IL17, TNF, and C‐type lectin receptor signaling pathways. Molecular docking provided structural support for plausible interactions between the selected compounds and core targets, particularly TNF, IL6, and MAPK3. These findings position SRR as a hypothesis‐generating source of multi‐target candidate molecules and provide a prioritized framework for experimental validation in AD.