Molecular interaction of Centella asiatica bioactive compounds and Donepezil on Alzheimer’s protein through in silico studies

Abstract

Alzheimer's disease is a chronic neurodegenerative illness that is one of the most persistent medical concerns with significant social and economic consequences. Current treatments, such as acetyl-cholinesterase inhibitors, only briefly alleviate cognitive decline and do not stop or reverse dementia progression. So the study aimed to illustrate the interaction between Centella asiatica bioactive compounds and Donepezil on Alzheimer’s protein through in silico analysis. The seven bioactive compound, donepezil and okadaic acid were docked with Acetyl-cholinesterase and Beta Secretase proteins, the docking analysis was performed using AutoDock Vina in PyRx 0.8 software and visualized using Discovery studio software. The results showed that the Centella asiatica bioactive compounds and drug have lower binding affinity than Okadaic acid (control ligand). While bioactive components like naringin and stigmasterol have the highest binding affinity to Acetyl-cholinesterase, (-11 kcal/mol, -10.9 kcal/mol) compared with the binding affinity score of donepezil with (-10.1 kcal/mol). While luteolin, and rutin furthermore naringin, showed the lowest binding affinity against Beta Secretase with binding affinity score (-7.6 kcal/mol), compared with the binding affinity of Donepezil with (-6.9 kcal/mol). Besides that, gallic acid, luteolin, and cathecin have (-6.4 kcal/mol, -9.9 kcal/mol, and -10.1 kcal/mol, respectively), but they can cover up 75 percent of the binding site of Okadaic acid in Acetyl-cholinesterase protein, whereas Donepezil can only cover up 25 percent of the binding site of Okadaic acid in Acetyl-cholinesterase. In conclusion, bioactive components from Centella asiatica are more stable against Alzheimer's disease than donepezil. More study is needed to evaluate the efficacy of Centella asiatica bioactive components against Alzheimer's.