VIRTUAL SCREENING AND ADMET ANALYSIS FOR IDENTIFICATION OF INHIBITORS AGAINST ACETYLCHOLINESTERASE ASSOCIATED WITH ALZHEIMER'S DISEASE

Authors

  • Ankit Singh Department of Biotechnology, Madhav Institute of Technology and Science, Gwalior, M. P., India 474005.
  • Vinod Kumar Jatav Department of Biotechnology, Madhav Institute of Technology and Science, Gwalior, M. P., India 474005.
  • Sunita Sharma Department of Biotechnology, Madhav Institute of Technology and Science, Gwalior, M. P., India 474005.

Keywords:

Nil, Acetylcholinesterase, Rivastigmine`s, AutoDock 42, ADMET

Abstract

Objective: Alzheimer's disease a progressive neurodegenerative disorder characterized by oxidative stress, amyloid β deposition and due to low level of neurotransmitter acetylcholine in the brain. the reduction of acetylcholine in the brain is due to enhance activity of acetyl cholinesterase enzyme. This study is done to find out the possible inhibiters of acetyl cholinesterase. In lieu of that, the present study focus on to find possible analogs of known drug Rivastigmine.

Methods: Protein for study is retrieved through protein databank (PDB ID - 1B41) and constrains was removed using Swiss-pdbviewer. Analogs for docking were chosen from zinc database and docking was performed using Autodock 4.2, after docking ADME analysis and toxicity were done against the possible inhibitors.

Results: Out of fifty analogs chosen for docking only nine analogs showed minimum binding energy and good RMS value, out of that analogs two with id ZINC00004413 and ZINC967938 shows good results so they were chosen for ADME analysis and toxicity prediction.

Conclusion: The possible analogs obtained after study can be further used for study and preparation of novel drug against Alzheimer's disease.

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Published

01-10-2014

How to Cite

Singh, A., V. K. Jatav, and S. Sharma. “VIRTUAL SCREENING AND ADMET ANALYSIS FOR IDENTIFICATION OF INHIBITORS AGAINST ACETYLCHOLINESTERASE ASSOCIATED WITH ALZHEIMER’S DISEASE”. International Journal of Pharmacy and Pharmaceutical Sciences, vol. 6, no. 10, Oct. 2014, pp. 155-9, https://www.innovareacademics.in/journals/index.php/ijpps/article/view/2623.

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