Title: Interaction of curcumin with different target proteins of Alzheimer's disease: docking and MD simulation studies

Authors: Shraddha Sriraman; Nanda Gopal Saha; Sujata Roy

Addresses: Department of Biotechnology, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India ' Nutrigenome Lab, Camillotek India Pvt. Ltd., Chennai 600102, India ' Department of Biotechnology, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India

Abstract: Curcumin, commonly called turmeric has been extensively used in the treatment of various medical conditions, including arthritis, cystic fibrosis, cancer, Alzheimer's disease (AD) and so on. Although the effect of curcumin with regards to AD has been studied experimentally, the molecular mechanism is still unknown. Many targets of AD have been identified. In this analysis, the interactions of curcumin with eight different targets of AD have been studied, in order to locate the binding site of curcumin. Based on docking energy, three potential targets such as acetylcholinesterase, cholinesterase and inducible nitric oxide synthase have been selected. Then, MD simulation was performed for those three docked structures. It was found that acetylcholinesterase was the best target of curcumin. Existing experimental results support this finding. The dynamics of interaction at the atomic level was studied to understand the main chemical property of curcumin that can be exploited in treating AD.

Keywords: Alzheimer's disease; curcumin; acetylcholinesterase; cholinesterase; inducible nitric oxide synthase; molecular docking; molecular dynamics; H-binding; distance vs. time; drug design.

DOI: 10.1504/IJCBDD.2017.088132

International Journal of Computational Biology and Drug Design, 2017 Vol.10 No.4, pp.315 - 330

Received: 14 Nov 2016
Accepted: 10 Apr 2017

Published online: 14 Nov 2017 *

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