Pharmacokinetics and Molecular Docking studies of Plant-Derived Natural Compounds to Exploring Potential Anti-Alzheimer Activity

TL;DR

This study investigates plant-derived natural compounds for potential anti-Alzheimer activity through pharmacokinetic and molecular docking analyses, identifying promising candidates with antioxidant properties and good drug-likeness.

Contribution

It introduces a comprehensive screening of 45 natural compounds against 13 Alzheimer targets using docking and pharmacokinetic studies, highlighting potential new drug candidates.

Findings

Several compounds showed strong binding affinity to Alzheimer targets.

Most compounds exhibited favorable pharmacokinetic properties.

Some compounds demonstrated both antioxidant activity and inhibitory potential.

Abstract

Alzheimer disease (AD) is the leading cause of dementia, accounts for 60 to 80 percent cases. Two main factors called beta amyloid plaques and tangles are prime suspects in damaging and killing nerve cells. However, oxidative stress, the process which produces free radicals in cells, is believed to promote its progression to the extent that it may responsible for the cognitive and functional decline observed in AD. As of today there are few FDA approved drugs in the market for treatment, but their cholinergic adverse effect, potentially distressing toxicity and limited targets in AD pathology limits their use. Therefore, it is crucial to find an effective compounds to combat AD. We choose 45 plant derived natural compounds that have antioxidant properties to slow down disease progression by quenching free redicals or promoting endogenous antioxidant capacity. However, we performed molecular docking studies to investigate the binding interactions between natural compounds and 13 various anti Alzheimer drug targets. Three known Cholinesterase inhibitors (Donepezil, Galantamine and Rivastigmine) were taken as reference drugs over natural compounds for comparison and drug likeness studies. Few of these compounds showed good inhibitory activity besides anti oxidant activity. Most of these compounds followed pharmacokinetics properties that make them potentially promising drug candidates for the treatment of Alzheimer disease.