3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA)

Bioorg Med Chem Lett. 2003 Dec 15;13(24):4375-80. doi: 10.1016/j.bmcl.2003.09.034.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetylcholinesterase / metabolism*
  • Buxaceae / chemistry
  • Cholinesterase Inhibitors / chemical synthesis*
  • Cholinesterase Inhibitors / isolation & purification
  • Cholinesterase Inhibitors / pharmacology*
  • Models, Molecular
  • Molecular Conformation
  • Normal Distribution
  • Plant Extracts / chemistry
  • Quantitative Structure-Activity Relationship*
  • Software

Substances

  • Cholinesterase Inhibitors
  • Plant Extracts
  • Acetylcholinesterase