title: (-)-Epicatechin derivate from Orostachys japonicus as potential inhibitor of the human butyrylcholinesterase.
abstract: Cholinesterase inhibitors block the bioconversion of neurotransmitters by cholinesterase in the nervous system. Epicatechin derivatives (1, 3 and 5), polyphenols (6 and 7) from Orostachys japonicus, and catechin derivatives (2 and 4) from our in-house library were evaluated for their inhibitory activity on cholinesterase. Compound 5 exhibited IC50 values of 58.3±2.4 and 17.8±3.8μg/mL on AChE and BuChE, respectively. Compound 5 inhibited BuChE more strongly than AChE through a competitive behavior. In silico binding positions of 5 in the active site were predicted using Autodock 4.2 and processed in a 10000-ps molecular dynamics simulation to assess the stability of compound 5 binding.
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea; Department of Horticultural Environment, National Institute of Horticultural and Herbal Science, RDA, Wanju-gun, Jeollabuk-do 595-890, Republic of Korea.
authors.forename: Jang Hoon
authors.initials: JH
authors.lastname: Kim
authors.affiliation: Department of Food and Nutrition, Hannam University, Daejeon 305-811, Republic of Korea.
authors.forename: Sang-Hyun
authors.initials: SH
authors.lastname: Lee
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea.
authors.forename: Hyun Woo
authors.initials: HW
authors.lastname: Lee
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea.
authors.forename: Ya Nan
authors.initials: YN
authors.lastname: Sun
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea.
authors.forename: Won-Hee
authors.initials: WH
authors.lastname: Jang
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea.
authors.forename: Seo-Young
authors.initials: SY
authors.lastname: Yang
authors.affiliation: Department of Food and Nutrition, Hannam University, Daejeon 305-811, Republic of Korea.
authors.forename: Hae-Dong
authors.initials: HD
authors.lastname: Jang
authors.affiliation: College of Pharmacy, Chungnam National University, Daejeon 305-764, Republic of Korea. Electronic address: yhk@cnu.ac.kr.
authors.forename: Young Ho
authors.initials: YH
authors.lastname: Kim
mesh_terms: D000975:Antioxidants / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D002091:Butyrylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D002392:Catechin / Q000031:analogs & derivatives* / Q000378:metabolism / Q000494:pharmacology*; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D029627:Crassulaceae / Q000737:chemistry*; D006801:Humans; D007700:Kinetics; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D017382:Reactive Oxygen Species / Q000378:metabolism
chemical_list: D000975:Antioxidants; D002800:Cholinesterase Inhibitors; D017382:Reactive Oxygen Species; D002392:Catechin; D002091:Butyrylcholinesterase
keywords: Cholinesterase; Competitive inhibitor; Crassulaceae; Molecular dymanics; Orostachys japonicus A. berger