文献类型：期刊文献

英文题名：Theoretical study of zeatin - A plant hormone and potential drug for neural diseases - On the basis of DFT, MP2 and target docking

作者：Liu, Xueping[1];Berezniak, Tomasz[2];Panek, Jaroslaw Jan[2];Jezierska-Mazzarello, Aneta[2]

机构：[1]E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[2]Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland

年份：2013

卷号：557

起止页码：140

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20130515970440);WOS:【SCI-EXPANDED(收录号:WOS:000314624300027)】；

基金：A.J.-M. and J.J.P. gratefully acknowledge the Poznan Supercomputing and Networking Center and the Academic Computer Center CYFRONET-Krakow (grants: KBN/SGI/UWrocl/078/2001 and KBN/SGI/UWrocl/029/1998) for providing computer time and facilities.

语种：英文

摘要：Zeatin, a cytokinin of the adenine family, originally isolated from Zea mays L, exhibits also bioeffects towards human cells: it is a potent acetylcholinesterase inhibitor and can potentially inhibit amyloid beta-protein formation. The role of zeatin in neural disease treatment is yet to be established. This computational study describes a hierarchy of interactions between zeatin and a receptor, a protein from the nodulin family. DFT in hybrid and dispersion-corrected form as well as MP2 approaches were used to derive interaction energies. Docking procedure was employed to investigate the role of selected interaction for anchoring the ligand. (C) 2012 Elsevier B.V. All rights reserved.