Abstract
Alzheimer's disease (AD) is the most prevalent type of dementia and a worsening neurodegenerative disease. Drugs for AD has severe side effects and the development of new anti-AD medicines are in high demand. The use of medicinal herbs and plants in the treatment of a variety of diseases has become increasingly common in recent years. Thus, the present study focuses on identification of novel phytochemical compounds from Piper betle L. and Vitex negundo L. showing anti-AD by in silico analysis. Human acetylcholinesterase is used as the target enzyme. The compounds were preliminarily screened for druglikeness analysis (RO5). Molecular docking, protein-ligand interaction and ADMET analysis were carried out to identify the potential compounds. Total of 42 compounds were identified and 34 compounds showed druglikeness properties. About 22 compounds showed higher binding energies, i.e., >-7 Kcal/mol and these compounds were analysed for interactions on binding sites of AChE. ADMET analysis was performed and compared with a standard drug rivastigmine. Total of 20 novel compounds, Piperine in P. betle, beta-Sitosterol, beta-Caryophyllene, Acerosin, Casticin, Mearnsetin, 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone, 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone, Detetrahydroconidendrin, Negundin A, Negundin B, Vitrofolal E, Vitrofolal F, Vitedoamine A, Vitedoin A, Vitedoin B, Vitexdoin A, Vitexdoin B, Vitexdoin C, Vitexdoin D and Vitexdoin E present in Vitex negundo were identified to be the effective acetylcholinesterase inhibitors. These compounds have potential to be developed as anti-AD drugs with higher efficacy and lesser side effects.