Computational Analysis of Stilbenes as Potential Multi-Targeted Therapeutics for Alzheimer’s Disease

Authors : Seda Şirin

Pages : 145-166

Doi:10.47495/okufbed.1466868

View : 41 | Download : 48

Publication Date : 2025-01-17

Article Type : Research Paper

Abstract :Purpose: The aim of this study is to compare 13 stilbenes and 5 FDA-approved drugs used in the treatment of Alzheimer’s disease (AD) by ADME prediction and molecular docking method. Cholinergic, amyloid, tau, oxidative stress and inflammation hypotheses involved in AD pathology were targeted in molecular docking. Materials and Methods: SwissADME has been used to determine the physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness and medicinal chemistry properties of stilbenes (resveratrol, pterostilbene, oxyresveratrol, piceatannol, pinosylvin, isorhapontigenin, isorhapontin, astringin, piceid (polydatin), and mulberroside A) and FDA-approved drugs (tacrine, donepezil, rivastigmine, galantamine, and memantine). CBDOCK2 has been used to determine the binding affinity stilbenes and FDA-approved drugs to target proteins (AChE, BuChE, APP, BACE, GSK-3β, CDK5, SOD, CAT, GPx, Cox-2, iNOS, IL-1β, and TNF-α). Results: SWISS ADME results showed that stilbenes could be used as natural products in the treatment of AD. The molecular docking results indicated that mulberroside A showed the best vina score (kcal/mol) followed by astringin, piceid (polydatin), isorhapontin, donepezil, oxyresveratrol, piceatannol, galanthamine, resveratrol, isorhapontigenin, tacrine, pinosylvin, pterostilbene, rivastigmine, and memantine. Conclusion: Our study evaluated stilbenes and FDA-approved drugs for the treatment of AD using computational approaches. The results highlight its potential therapeutic effects on various hypotheses of AD pathology. More research is needed to validate these findings for clinical practice.
Keywords : Alzheimer hastalığı, FDA onaylı ilaçlar, moleküler yerleştirme, stilben, SWISS ADME.