Inhibitory Potency of Chlorogenic Acid from Apple Cider Vinegar Against Alzheimer's Disease: Molecular Docking and Dynamics Validation.

Objective: The primary cause of memory loss is Alzheimer's disease (AD). Recent studies have shown that natural compounds like apple cider vinegar (ACV) have anti-Alzheimer's capabilities. Essential components of ACV, such as gallic acid and chlorogenic acid, may be in charge of the drug's pharmacological effects.

Methods: Using molecular docking and dynamics (MD), the current work looks at the aspect of ACV that protects against AD. To study the conformational relationships and interaction mechanisms between two biological molecules (such as interactions between proteins and drugs or between proteins), MD simulation is frequently used. MD can help understand molecular structural differences between proteins and small compounds. We used acetylcholinesterase (AChE, PDB ID: 1UT6) to MD chlorogenic and gallic acids, as well as the currently prescribed medication rivastigmine (Standard medication). Furthermore, we determine the binding affinity, which may be responsible for AChE inhibition. MD simulations were performed on docked complexes of chlorogenic acid, gallic acid, and rivastigmine with receptor 1UT6 for a 300 ns trajectory to ensure the stability of docked ligand-protein complexes.

Results: The results showed that chlorogenic acid has the highest binding affinity and stability for AChE inhibition. In the docking and dynamics analysis, both techniques have predicted chlorogenic acid to be a potential constituent of ACV which shows a similar activity when compared to rivastigmine by virtue of binding affinity.

Conclusion: These findings identify chlorogenic acid as the key component of ACV that protects against AD-related cognitive and behavioral impairments. This finding will be critical in the development of ACV-based drugs for Alzheimer's disease treatment.