HUMAN AChE SELECTIVE INHIBITION OF PHYTOCHEMICALS OF SONCHUS WIGHTIANUS OF NEPAL ORIGIN: AN IN-SILICO APPROACHAbstract
Background: Alzheimer’s disease (AD) is the most common type of dementia, which represents one of the major difficult challenges for drug discovery. Currently, 62% of the people are suffering from Alzheimer’s disease around the world is expected to reaching 131.5 million people, and this will reach 71% by 2050. So far, only five drugs have been registered for the treatment of AD, including four acetylcholinesterase (AChE) inhibitors (AChEIs). None of these agents have shown a clear benefit to AD patients. There is no single treatment for this disease, which puts forth the need to identify new therapy to control and treat this fatal condition. Although, there are a lots of currently available inhibitors for acetylcholinesterase but there is no selective potent inhibitor for AD. Objective: The main focus of the current study was to investigate the inhibitory activity of isolated phytochemicals of Sonchus wightianus plant origin within the human acetylcholinesterase (AChE) enzyme to identify a new class of acetylcholinesterase inhibitors (AChEI). Materials and Methods: The ligand data set was selected from an isolated phytochemical constituent of Sonchus wightianus of Nepal origin. The X-ray crystal structure of a Human AChE was retrieved from Protein Data Bank (PDB: 1B41). Molecular docking studies were performed by using Discovery Studio 2.1. Results: All the docked compounds exhibited fitness scores with a range of 108.437 to 81.813, as compared to known AChE inhibitor Donepezil 111.596. Among them, compound 3 having the highest fitness score and two hydrogen bond interactions with the SER435 amino acid residue of the active site pocket of AChE.
B. S. Veena, S. Khadka, E. Sujatha * and R. Basnet
Department of Botany, University College of Science, Osmania University, Hyderabad, Telangana, India.
07 February 2020
14 July 2020
21 July 2020
01 February 2021