Quantitative structure-activity relationships and molecular graphics in ligand receptor interactions: amidine inhibition of trypsin

Mol Pharmacol. 1986 Apr;29(4):436-46.

Abstract

Quantitative structure-activity relationships have been formulated for four sets of amidine inhibitors of trypsin. The quantitative results from these equations are compared with qualitative models constructed from the X-ray crystallographic coordinates of a benzamidine bound to trypsin. The good agreement between the mathematical and graphics models provides further support for the use of substituent constants and regression analysis in the study of enzyme-ligand interactions.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Amidines / pharmacology*
  • Computers
  • Crystallography
  • Mathematics
  • Models, Chemical
  • Models, Molecular
  • Structure-Activity Relationship
  • Trypsin Inhibitors / pharmacology*
  • X-Ray Diffraction

Substances

  • Amidines
  • Trypsin Inhibitors