ReviewSaudi journal of biological sciences2024
Unraveling potential neuroprotective mechanisms of herbal medicine for Alzheimer's diseases through comprehensive molecular docking analyses.
Review in Saudi journal of biological sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Novel Roman domination-based graph energies for QSPR analysis of neuroprotective herbal compounds in Alzheimer's disease treatment.Frontiers in chemistry · 2026Article
- The Gut Microbiota-Brain Axis: A New Frontier in Alzheimer's Disease Pathology.CNS & neurological disorders drug targets · 2025Review
- Article
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Authors and funding
1 author.
Funding
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Abstract
Alzheimer's disease (AD) continues to be a worldwide health concern, demanding innovative therapeutic approaches. This study investigates the neuroprotective potential of herbal compounds by scrutinizing their interactions with Beta-Secretase-1 (BACE1). Through comprehensive molecular docking analyses, three compounds, Masticadienonic acid (ΔG: -9.6 kcal/mol), Hederagenin (ΔG: -9.3 kcal/mol), and Anthocyanins (ΔG: -8.1 kcal/mol), emerge as promising BACE1 ligands, displaying low binding energies and strong affinities. ADME parameter predictions, drug-likeness assessments, and toxicity analyses reveal favorable pharmacokinetic profiles for these compounds. Notably, Masticadienonic Acid exhibits optimal drug-likeness (-3.3736) and negligible toxicity concerns. Hederagenin (drug-likeness: -5.3272) and Anthocyanins (drug-likeness: -6.2041) also demonstrate promising safety profiles. Furthermore, pharmacophore modeling elucidates the compounds' unique interaction landscapes within BACE1's active site. Masticadienonic acid showcases seven hydrophobic interactions and a hydrogen bond acceptor interaction with Thr232. Hederagenin exhibits a specific hydrogen bond acceptor interaction with Trp76, emphasizing its selective binding. Anthocyanins reveal a multifaceted engagement, combining hydrophobic contacts and hydrogen bond interactions with key residues. In conclusion, Masticadienonic acid, Hederagenin, and Anthocyanins stand out as promising candidates for further experimental validation, presenting a synergistic balance of efficacy and safety in combating AD through BACE1 inhibition.
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