title: Virtual screening and biological evaluation of piperazine derivatives as human acetylcholinesterase inhibitors.
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.
authors.affiliation: Postgraduate Department of Biochemistry, JSS College, Ooty Road, Mysore 570025, Karnataka, India.
authors.forename: Kavitha Raj
authors.initials: KR
authors.lastname: Varadaraju
authors.forename: Jajur Ramanna
authors.initials: JR
authors.lastname: Kumar
authors.forename: Lingappa
authors.initials: L
authors.lastname: Mallesha
authors.forename: Archana
authors.initials: A
authors.lastname: Muruli
authors.forename: Kikkeri Narasimha Shetty
authors.initials: KN
authors.lastname: Mohana
authors.forename: Chethan Kumar
authors.initials: CK
authors.lastname: Mukunda
authors.forename: Umesha
authors.initials: U
authors.lastname: Sharanaiah