An Integrated Study to Extrapolate the Interaction of Nmdar with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms.

Year : 2023 | Volume : 01 | Issue : 01 | Page : 16-28
By

    Varsini S.R.

  1. Samiksha Shivaji Bhor

  1. Student, Department of Biotechnology, School of Bio-Science and Technology, VIT University, Vellore, 632014, India
  2. Bioinformatics Associate, Department of Biotechnology, BioNome, Bengaluru, India

Abstract

Objective: Alzheimer’s disease (AD) is the most common neurodegenerative disease affecting the health status of older adults especially those above the age of 60 years. As an outcome, two types of medications have been developed for the treatment of its symptoms which are acetylcholinesterase (AChE) and N – methyl -D -aspartate receptor (NMDAR) antagonist. This paper uses the computational approach for understanding the interaction of NMDAR with 4 major phytocompounds (Curcumin, L-epicatechin, Ginsenosides, and Resveratrol) by molecular docking NMDAR against the ligands. Then their therapeutic analysis and pharmacological characteristics were investigated. Method: In this study, the target protein NMDAR was retrieved from PDB and docked against 6 phytocompounds via PyRx. The binding affinity of the target protein with each ligand was compared and analysed. Out of the 6 phytocompounds the top 4 phytocompounds were selected based on their binding affinity, which had to be lower than 6. The top 4 were then studied using ADMET and visualised using BIOVIA Discovery Studio Visualizer. Results: Molecular docking results of the target protein, NMDAR, with the top 4 ligands (Curcumin, L-epicatechin, Ginsenosides, and Resveratrol) showed that these ligands have the best binding affinity with the target protein. Conclusion: By analysing the results it can be concluded that the top 4 ligands (Curcumin, L-epicatechin, Ginsenosides, and Resveratrol) can be used for the treatment of AD symptoms. But, ligands in vitro and in vivo studies have to be carried out to understand the practical use of these ligands.

Keywords: Alzheimer’s disease (AD), N – methyl -D -aspartate receptor (NMDAR), Curcumin, L-epicatechin, Ginsenosides, Resveratrol, molecular docking, ADMET.

[This article belongs to International Journal of Biochemistry and Biomolecule Research(ijbbr)]

How to cite this article: Varsini S.R., Samiksha Shivaji Bhor An Integrated Study to Extrapolate the Interaction of Nmdar with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms. ijbbr 2023; 01:16-28
How to cite this URL: Varsini S.R., Samiksha Shivaji Bhor An Integrated Study to Extrapolate the Interaction of Nmdar with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms. ijbbr 2023 {cited 2023 May 10};01:16-28. Available from: https://journals.stmjournals.com/ijbbr/article=2023/view=107326

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Regular Issue Subscription Original Research
Volume 01
Issue 01
Received April 13, 2023
Accepted April 29, 2023
Published May 10, 2023