In Silico Targeting of Ternatin C5 for the Management of Alzheimer’s Disease

Research Article

Abstract

Alzheimer's disease constitutes a major neurological hurdle globally, marked by the progressive deterioration of memory and cognitive ability. The multifactorial etiology of the disease involving amyloid-beta plaque deposition and neurofibrillary tangle formation, requires therapeutic agents capable of interacting with diverse pathological markers. Ternatin C5, a specialized anthocyanin derived from the flowers of Clitoria ternatea, provides a potential scaffold for such multi-target intervention. Computational profiling against nine critical proteins Aβ, Tau protein, Ephexin 5, ADAM 10, BACE-1, CDK5, GSK-3β, JNK3, and P38-MAPK reveals significant binding capacities. The blind docking analysis via the CB-Dock2 platform identifies the strongest affinities for Tau protein and GSK-3β at -9.7 kcal/mol, closely followed by BACE-1 at -9.5 kcal/mol. These molecular interactions are stabilized through robust hydrogen bonding and hydrophobic contacts within key catalytic and regulatory domains, including the ATP-binding pocket of kinases and the secretase active sites. The identification of Ternatin C5 as a multi-target directed ligand supports its role in disrupting the progression of neurodegeneration by simultaneously modulating amyloidogenic processing, tau phosphorylation, and neuroinflammatory pathways. These results indicate a foundation for the neuroprotective properties of Clitoria ternatea and suggest a pathway for developing plant-derived therapeutics for dementia management