3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA).
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.
Zaheer-ul-Haq
Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria. zaheer_qasmi@hotmail.com
Wellenzohn
Bernd
B
Tonmunphean
Somsak
S
Khalid
Asaad
A
Choudhary
M Iqbal
MI
Rode
Bernd M
BM
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
D002800:Cholinesterase Inhibitors; D010936:Plant Extracts; D000110:Acetylcholinesterase