Atherogenic effect of Arecoline: A computational study



Manabendra Dutta Choudhury1*, Pankaj Chetia2, Karabi Dutta Choudhury3, Anupam Das Talukdar2 & Mohan Datta-choudhari4



1Institute of Pharmaceutical Engineering Science, University of Bradford, UK; 2Bioinformatics Centre, Assam University, Silchar, India; 3Department of Mathematics, Assam University, Silchar, India; 4Stroke unit, Central Manchester University Hospital NHS Foundation Trust, Oxford Road, Manchester, UK.


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Received February 22, 2012; Accepted March 09, 2012; Published March 17, 2012



There are over 600 million people worldwide covering Asian and Oceanic countries including India have the habit of chewing areca nut as masticator in different forms. Arecoline (C8H13NO2) has been reported as one of the abundant constituents of areca nut. A good number of scientific publications have made Arecoline responsible for oral cancer. Based on observation from clinical situation in North East India, one of the most betel quid chewing region of the country, we suspected a link between consumption of areca nut and Cerebro Vascular Disease like stroke. Therefore, we considered Low Density Lipoprotein (LDL) receptor as target and Arecoline as ligand and studied ligand –target interaction using computational tools. Also we considered High Density Lipoprotein (HDL) receptor as another target to see if Arecoline has any binding potential with it over and above LDL receptor. Docking result indicated that Arecoline and Cholesterol both, have affinity towards extracellular domain of Human LDL receptor but affinity of Arecoline is much higher (-12.3560.) than that of Cholesterol(-0.1810). Docking of Arecoline and 1, 2-Hexyl-1-cyclopentanone thiosemicarbazone (thiosemicarbazone) with Bovine HDL receptor showed that Arecoline also has the potential (Score, -6.2690Kcal/Mol) to block HDL receptor though its potential is less than that (score, -10.0509 Kcal/Mol) of control (thiosemicarbazone). We, therefore, suggest that by inhibiting endocytosis of LDL cholesterol because of blocking LDL receptor function and also by preventing LDL cholesterol uptake by liver from blood because of interference with HDL receptor, Arecoline may contribute to atherosclerosis. The study therefore, indicates a positive correlation between chewing of betel quid and Cerebro Vascular Disease.



Arecoline, Atherogenic effect, LDL receptor, HDL receptor, Cerebro Vascular Disease, Insilico



Choudhury et al. Bioinformation 8(5): 229-232 (2012)

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P Kangueane






Biomedical Informatics



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