Virtual screening and biological evaluation of piperazine derivatives as human acetylcholinesterase inhibitors

Varadaraju, K. R. and Kumar, J. R. and Mallesha, L. and Muruli, A. and Mohana, K. N. S. and Mukunda, C. K. and Sharanaiah, U. (2013) Virtual screening and biological evaluation of piperazine derivatives as human acetylcholinesterase inhibitors. International Journal of Alzheimer's Disease, 2013. ISSN 2090-8024

[img] Text (Full Text)
Che_2013_Mohana_07.pdf - Published Version

Download (2MB)
Official URL: http://doi.org/10.1155/2013/653962

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
Uncontrolled Keywords: 1 (1, 4 (2, 4 (4 chloro)benzenesulfonyl 1 (1, 4 (4 methyl)benzenesulfonyl 1 1, 4 benzenesulfonyl 1 (1, 4 benzodioxane 2 carbonyl) piperazine, 4 benzodioxane 2 carbonyl)piperazine, 4 benzodioxane 2carbonyl)piperazine, 5 dichloro)benzenesulfonyl 1 (1, Alzheimer disease, article, catalysis, cholinesterase inhibitor, diarrhea, donepezil, drug binding, drug binding site, drug screening, enzyme active site, enzyme inhibition, galantamine, human, hydrogen bond, hydrophobicity, liver toxicity, molecular docking, nucleotide sequence, piperazine derivative, priority journal, protein aggregation, rivastigmine, tacrine, unclassified drug, urticaria, virtual reality, vomiting
Subjects: B Life Science > Biotechnology
C Chemical Science > Chemistry
Divisions: Department of > Biotechnology
Department of > Chemistry
Depositing User: Arshiya Kousar
Date Deposited: 11 Dec 2019 09:36
Last Modified: 11 Dec 2019 09:36
URI: http://eprints.uni-mysore.ac.in/id/eprint/9507

Actions (login required)

View Item View Item