Virtual screening and biological evaluation of Piperazine derivatives as human Acetylcholinesterase inhibitors

Kavitha Raj Varadaraju and Kumar, J. Ramanna and Mallesha, L. and Archana, M. and Mohana, K. N. and Chethan Kumar, M. and Umesha, S. (2013) Virtual screening and biological evaluation of Piperazine derivatives as human Acetylcholinesterase inhibitors. International Journal of Alzheimer’s Disease.

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Abstract

The piperazine derivatives have been shown to inhibit human acetylcholinesterase. Virtual screening by molecular docking of piperazine derivatives 1-(1,4-benzodioxane-2-carbonyl) piperazine (K), 4-(4-methyl)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine (S1), and 4-(4-chloro)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine (S3) has been shown to bind at peripheral anionic site and catalytic sites, whereas 4-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine (S4) and 4-(2,5-dichloro)-benzenesulfonyl-1-(1,4-benzodioxane-2-carbonyl) piperazine (S7) do not bind either to peripheral anionic site or catalytic site with hydrogen bond. All the derivatives have differed in number of H-bonds and hydrophobic interactions. The peripheral anionic site interacting molecules have proven to be potential therapeutics in inhibiting amyloid peptides aggregation in Alzheimer’s disease. All the piperazine derivatives follow Lipinski’s rule of five. Among all the derivatives 1-(1,4-benzodioxane-2-carbonyl) piperazine (K) was found to have the lowest TPSA value.

Item Type:	Article
Subjects:	B Life Science > Biotechnology C Chemical Science > Chemistry
Divisions:	Department of > Biotechnology Department of > Chemistry
Depositing User:	C Swapna Library Assistant
Date Deposited:	05 Oct 2019 05:21
Last Modified:	05 Oct 2019 05:21
URI:	http://eprints.uni-mysore.ac.in/id/eprint/8735

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