Repurposing of clinically proven bioactive compounds for targeted treatment of Alzheimer's disease using molecular...

Neurodegenerative diseases like Alzheimer's have 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 compounds 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 compounds 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.