Abstract

IN-SILICO DOCKING OF CURCUMIN AND ITS DERIVATIVES AGAINST AMYLOID BETA PEPTIDE IN ALZHEIMER’S DISEASE

Kumar Gaurav*, Richa Srivastava, and Saurabh Virdi

Abstract

The accumulation of aggregated β-Amyloid (Aβ) in the brain is a hallmark of Alzheimer’s disease and is thought to play a role in the neurotoxicity associated with the disease. The main objective of docking studies, which is one important tool of computational methods in identifying the lead compounds as a potential drug, is accurate structural modeling and correct prediction of activity. In this perspective, curcumin and curcumin derivatives viz. CurL 1-8 were selected for the study. Amlyoid beta (Aβ) peptide was used a target. Lamarckian genetic algorithm methodology was employed for docking simulations using Docking server. The three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The curcumin derivative (CurL6) showed lesser binding energy (-3.26 Kcal/mol) when compared with that of curcumin (-2.62 Kcal/mol). All the derivatives are showing intermolecular energy from -6.89Kcal/ mol to -4.63 Kcal/mol and inhibition constant was found to be 4.10 – 65.06 mM)

Keywords: Alzheimer’s disease, Beta amyloid, Curcumin; Molecular docking.