title: 3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA).
abstract: We have derived a comprehensive structure-activity relationship (SAR) picture for a new series of natural acetylcholinesterase inhibitors isolated from Sarcococca saligna. A set of 32 previously isolated and tested pregnane-type steroidal alkaloids inhibitors were investigated with respect to their IC(50) values (pIC(50)) against the AChE enzyme in order to derive CoMFA models using atom-based alignment. A highly significant CoMFA model was obtained with r(2) value of 0.974. The q(2) (cross validation r(2)) value also confirms the statistical significance of our model.
authors.affiliation: Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria. zaheer_qasmi@hotmail.com
authors.lastname: Zaheer-ul-Haq
authors.forename: Bernd
authors.initials: B
authors.lastname: Wellenzohn
authors.forename: Somsak
authors.initials: S
authors.lastname: Tonmunphean
authors.forename: Asaad
authors.initials: A
authors.lastname: Khalid
authors.forename: M Iqbal
authors.initials: MI
authors.lastname: Choudhary
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism*; D031234:Buxaceae / Q000737:chemistry; D002800:Cholinesterase Inhibitors / Q000138:chemical synthesis* / Q000302:isolation & purification / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D016011:Normal Distribution; D010936:Plant Extracts / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D002800:Cholinesterase Inhibitors; D010936:Plant Extracts; D000110:Acetylcholinesterase