Prediction of Comparative Inhibition Efficiency for a Novel Natural Ligand, Galangin Against Human Brain Acetylcholinesterase, Butyrylcholinesterase and 5-Lipoxygenase: A Neuroinformatics Study

ISSN: 1996-3181 (Online)
ISSN: 1871-5273 (Print)


Volume 13, 10 Issues, 2014


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CNS & Neurological Disorders - Drug Targets

Formerly: Current Drug Targets - CNS & Neurological Disorders

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Stephen D. Skaper
Department of Pharmaceutical and Pharmacological Sciences
University of Padova
Padova
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Prediction of Comparative Inhibition Efficiency for a Novel Natural Ligand, Galangin Against Human Brain Acetylcholinesterase, Butyrylcholinesterase and 5-Lipoxygenase: A Neuroinformatics Study

Author(s): Sibhghatulla Shaikh, Syed S. Ahmad, Mohammad A. Ansari, Shazi Shakil, Syed M.D. Rizvi, Shahnawaz Shakil, Shams Tabrez, Salman Akhtar and Mohammad A. Kamal

Affiliation: Department of Bio-Engineering, Integral University, Lucknow, 226026, India.

Abstract

The present study elucidates molecular interactions of human acetylcholinesterase (AChE), butyrylcholinesterase (BuChE) and 5-lipoxygenase (5-LPO) with a novel natural ligand Galangin (GAL); and also with the well-known ligands Bisnorcymserine (BNC) and Cymserine for comparison. Docking between these ligands and enzymes were performed using ‘Autodock4.2’. It was found that hydrophobic interactions play an important role in the correct positioning of BNC within the ‘catalytic site’ of AChE, BuChE and 5-LPO to permit docking while hydrogen bonds are significant in case of cymserine for the same. However, only polar interactions are significant in the correct positioning of GAL within the ‘catalytic site’ of AChE, BuChE and 5-LPO to permit docking. Such information may aid in the design of versatile AChE, BuChE and 5 LPO-inhibitors, and is expected to aid in safe clinical use of above ligands. Scope still remains in the determination of the three-dimensional structure of AChE-GAL, BuChE-GAL and 5-LPO-GAL complex by X-ray crystallography to certify the described data. Moreover, the present study confirms that GAL is a more efficient inhibitor of human brain AChE compared to BNC and cymserine, while in case of 5-LPO and human brain BuChE, BNC is a more efficient inhibitor compared to GAL and cymserine with reference to ΔG and Ki values.

Keywords: Acetylcholinesterase, autodock4.2, bisnorcymserine, cymserine, galangin.

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Article Details

Volume: 13
Issue Number: 3
First Page: 452
Last Page: 459
Page Count: 8
DOI: 10.2174/18715273113126660162
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