Repurposing of clinically proven bioactive natural compounds for targeted treatment of Alzheimer’s disease using molecular docking approach

Abstract

Abstract Neurodegenerative diseases like Alzheimer’s having become a growing concern as it is difficult to cure. Tau protein is found to be playing a major role in Alzheimer’s disease and the majority of drugs that are currently on the market are not only prohibitively expensive but also come packaged with side effects that the body cannot tolerate. Repurposing existing medications is a successful and optimistic strategy that offers reduced risk and increased possibility. We aim to retrieve the existing drugs and analyze them using in-silico techniques. We have retrieved the natural products from the Selleckchem natural product library and the ability of the drug to cross Blood Brain Barrier (BBB), and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties were examined using SwissADME. The structure of Tau protein (2MZ7) was then retrieved from PDB, and molecular docking of the compounds was performed using the PyRx-Virtual Screening Tool. Initially, 92 compounds passed the ADMET screening criteria out of which the compound Ligustroflavone was found to have the most favourable binding affinity without violating Lipinski’s rule of 5 of the compounds in the library.