ABSTRACT Alzheimer's disease (AD) is a progressive neurological condition marked by cognitive deterioration and restricted treatment alternatives. This study investigated Bacopa monnieri , a traditional medicinal herb recognized for its neuroprotective characteristics, to assess its therapeutic potential against Alzheimer's disease by in silico methods. A network pharmacology approach was utilized to discover targets related to Alzheimer's disease, with CASP3 and APP identified as pivotal nodes. Molecular docking study revealed that three phytochemicals—Luteolin, Apigenin, displayed significant binding affinities for these targets. Moreover, molecular dynamics (MD) simulations confirmed the stability of the ligand–protein interactions throughout time, affirming advantageous conformational behavior. The ADMET study demonstrated satisfactory pharmacokinetic and drug‐likeness characteristics for the phytoconstituents. The results indicate that phytochemicals from B. monnieri , specifically Luteolin and Apigenin, exhibit promise as lead molecules for additional research and development in Alzheimer's disease therapies. Using cutting‐edge computational tools, this study was planned as a thorough in silico investigation that would effectively screen and analyze phytoconstituents and their molecular targets. The results provide a solid basis for upcoming in vitro and in vivo validations, even though the current phase concentrates on computational techniques.
Moulishankar et al. (Fri,) studied this question.