Screening of Herbal Molecules for The Management of Alzheimer’s Disorder: In silico and In vitro Approaches Nagu Priyanka1, Pathan Amjad Khan A1, Mehta Vineet2,* 1Department of Pharmacy, Shri Jagdishprasad Jhabarmal Tibrewala University, Jhunjhunu - 333 001, Rajasthan (India) 2Department of Pharmacology, Government College of Pharmacy, Rohru - 171 207, Himachal Pradesh (India) *e-mail: vineet.mehta20@gmail.com
Online published on 12 July, 2022. Abstract The current therapeutics for Alzheimer’s disorder (AD) is aimed at providing the symptomatic relief from AD and it continues to progress steadily despite ongoing therapy. The present study was aimed to identify the herbal molecules that could utilize multiple pathways of AD pathogenesis for better AD management. One hundred herbal molecules were selected and subjected to docking analysis against acetylcholinesterase (AChE) (1EVE), butyrylcholinesterase (BChE) (4B0P), and Tau protein kinase (1J1B). Based on the docking score, RMSD value, inhibition constant (Ki), and amino acids involved, β-carotene, dihydrotanshinone-I, glabridin, liriodenine, morin, N-formylanonaine, quercetin, quercitrin, rutin, sumaflavone, and vitisinol C were found to be the best molecules. These molecules were then subjected to in vitro screening for their antioxidant and anti-inflammatory potential. Quercetin and rutin were observed to be the most promising antioxidant and anti-inflammatory molecules which could be beneficial during AD by targeting the oxidative-and inflammatory-stress pathways. The results predicted that quercetin has potential to target multiple pathways of AD pathogenesis so could prove beneficial in treating AD; however, further rigorous analysis is still required. Top Keywords Alzheimer’s disease, Anti-inflammatory, Antioxidant, Molecular docking, Quercetin, Rutin. Top |